From 027171cab670bf260b8a178ad6826586228d24aa Mon Sep 17 00:00:00 2001 From: Seph Date: Mon, 25 Sep 2023 16:24:09 +0200 Subject: [PATCH 1/6] preparing MAGEMin 1.3.3 --- PlotPseudosection.mlapp | Bin 228481 -> 228535 bytes Project.toml | 7 +- doc_raw/index.rst | 2 +- examples/Exoplanet.dat | 4 + julia/MAGEMin_wrappers.jl | 267 ++- ref_database/Perple_X/hp02ver.dat | 2542 ++++++++++++++++++++++++ ref_database/Perple_X/hp02ver_raw.dat | 2565 +++++++++++++++++++++++++ src/NLopt_opt_function.c | 57 + src/SS_xeos_PC_ig.h | 23 + src/gss_function.c | 56 + src/gss_init_function.c | 17 + src/initialize.h | 20 +- src/objective_functions.c | 108 ++ src/objective_functions.h | 3 +- src/simplex_levelling.c | 2 + 15 files changed, 5640 insertions(+), 33 deletions(-) create mode 100644 examples/Exoplanet.dat create mode 100755 ref_database/Perple_X/hp02ver.dat create mode 100755 ref_database/Perple_X/hp02ver_raw.dat diff --git a/PlotPseudosection.mlapp b/PlotPseudosection.mlapp index 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"e5d170eb-415a-4524-987b-12f1bce1ddab" authors = ["Boris Kaus & Nicolas Riel "] -version = "1.2.8" +version = "1.3.3" [deps] CEnum = "fa961155-64e5-5f13-b03f-caf6b980ea82" MAGEMin_jll = "763ebaa8-b0d2-5f6b-90ef-4fc23b5db1c4" +ProgressMeter = "92933f4c-e287-5a05-a399-4b506db050ca" Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" [compat] CEnum = "0.4" +MAGEMin_jll = "1.3.1" +ProgressMeter = "1" julia = "1.6" - - diff --git a/doc_raw/index.rst b/doc_raw/index.rst index 52f15824..e98bbac8 100755 --- a/doc_raw/index.rst +++ b/doc_raw/index.rst @@ -10,7 +10,7 @@ | -**MAGEMin v1.3.2** +**MAGEMin v1.3.3** ================== MAGEMin (Mineral Assemblage Gibbs Energy Minimization) is a parallel C library callable from any petrological/geodynamic tool. For a given set of pressure, temperature and bulk-rock composition MAGEMin uses a combination of linear programming, extended Partitioning Gibbs free Energy and gradient-based local minimization to compute the most stable mineral assemblage diff --git a/examples/Exoplanet.dat b/examples/Exoplanet.dat new file mode 100644 index 00000000..200b331e --- /dev/null +++ b/examples/Exoplanet.dat @@ -0,0 +1,4 @@ +# this is an example of comment +SiO2 Al2O3 CaO MgO FeO K2O Na2O TiO2 O Cr2O3 H2O +38.7 4.7 3.8 52.0 0.4 0.0 0.4 0.0 0.0 0.0 0.0 +# another comment diff --git a/julia/MAGEMin_wrappers.jl b/julia/MAGEMin_wrappers.jl index b3bbe085..3943c5ef 100755 --- a/julia/MAGEMin_wrappers.jl +++ b/julia/MAGEMin_wrappers.jl @@ -1,16 +1,82 @@ # The full functionality of MAGEMin is wrapped in ../gen/magemin_library.jl # Yet, the routines here make it more convenient to use this from julia import Base.show +using Base.Threads: @threads +using ProgressMeter -export init_MAGEMin, finalize_MAGEMin, point_wise_minimization, convertBulk4MAGEMin, use_predefined_bulk_rock, define_bulk_rock,create_output, - print_info, create_gmin_struct +export init_MAGEMin, finalize_MAGEMin, point_wise_minimization, convertBulk4MAGEMin, use_predefined_bulk_rock, define_bulk_rock, create_output, + print_info, create_gmin_struct, + multi_point_minimization, MAGEMin_Data, + Initialize_MAGEMin, Finalize_MAGEMin + +""" +Holds the MAGEMin databases & required structures for every thread +""" +struct MAGEMin_Data{TypeGV, TypeZB, TypeDB, TypeSplxData} + db :: String + gv :: TypeGV + z_b :: TypeZB + DB :: TypeDB + splx_data :: TypeSplxData +end """ - gv, DB = init_MAGEMin(;EM_database=0) + Dat = Initialize_MAGEMin(db = "ig"; verbose::Union{Bool, Int64} = true) + +Initializes MAGEMin on one or more threads, for the database `db`. You can surpress all output with `verbose=false`. `verbose=true` will give a brief summary of the result, whereas `verbose=1` will give more details about the computations. +""" +function Initialize_MAGEMin(db = "ig"; verbose::Union{Int64,Bool} = 0) + gv, z_b, DB, splx_data = init_MAGEMin(db); + + nt = Threads.nthreads() + list_gv = Vector{typeof(gv)}(undef, nt) + list_z_b = Vector{typeof(z_b)}(undef, nt) + list_DB = Vector{typeof(DB)}(undef, nt) + list_splx_data = Vector{typeof(splx_data)}(undef, nt) + + if isa(verbose,Bool) + if verbose + verbose=0 + else + verbose=-1 + end + end + + for id in 1:nt + gv, z_b, DB, splx_data = init_MAGEMin(db) + gv.verbose = verbose + list_gv[id] = gv + list_z_b[id] = z_b + list_DB[id] = DB + list_splx_data[id] = splx_data + end + + return MAGEMin_Data(db, list_gv, list_z_b, list_DB, list_splx_data) +end -Initializes MAGEMin (including setting global options) and loads the Database. + +""" + Finalize_MAGEMin(dat::MAGEMin_Data) +Finalizes MAGEMin and clears variables """ +function Finalize_MAGEMin(dat::MAGEMin_Data) + for id in 1:Threads.nthreads() + gv = dat.gv[id] + DB = dat.DB[id] + LibMAGEMin.FreeDatabases(gv, DB) + + # These are indeed not freed yet (same with C-code), which should be added for completion + # They are rather small structs compared to the others + z_b = dat.z_b[id] + splx_data = dat.splx_data[id] + + end + return nothing +end + + +# Left for backwards compatibility function init_MAGEMin(db="ig") z_b = LibMAGEMin.bulk_infos() @@ -37,18 +103,162 @@ function init_MAGEMin(db="ig") return gv, z_b, DB, splx_data end +# left here for backwards compatibility +function finalize_MAGEMin(gv,DB) + LibMAGEMin.FreeDatabases(gv,DB) + return nothing +end + + """ - finalize_MAGEMin(gv,DB) -Cleans up the memory + Out_PT = multi_point_minimization(P:Vector{_T}, T::Vector, MAGEMin_db::MAGEMin_Data; sys_in="mol", test=0, X::Union{Nothing, Vector, Vector{Vector}}=nothing, progressbar=true) + +Perform (parallel) MAGEMin calculations for a range of points as a function of pressure `P`, temperature `T` and/or composition `X`. The database `MAGEMin_db` must be initialised before calling the routine. +The bulk-rock composition can either be set to be one of the pre-defined build-in test cases, or can be specified specifically by passing `X`, `Xodides` and `sys_in` (that specifies whether the input is in "mol" or "wt"). + +Below a few examples: + +Example 1 - build-in test vs. pressure and temperature +=== +```julia +julia> DAT = Initialize_MAGEMin("ig", verbose=false); +julia> n = 10 +julia> P = rand(8:40.0,n) +julia> T = rand(800:1500.0,n) +julia> out = multi_point_minimization(P, T, DAT, test=0) +julia> Finalize_MAGEMin(DAT) +``` + +Example 2 - Specify constant bulk rock composition for all points: +=== +```julia +julia> DAT = Initialize_MAGEMin("ig", verbose=false); +julia> n = 10 +julia> P = fill(10.0,n) +julia> T = fill(1100.0,n) +julia> Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"]; +julia> X = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]; +julia> sys_in = "wt" +julia> out = multi_point_minimization(P, T, DAT, X=X, Xoxides=Xoxides, sys_in=sys_in) +julia> Finalize_MAGEMin(DAT) +``` + +Example 3 - Different bulk rock composition for different points +=== +```julia +julia> DAT = Initialize_MAGEMin("ig", verbose=false); +julia> P = [10.0, 20.0] +julia> T = [1100.0, 1200] +julia> Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"]; +julia> X1 = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]; +julia> X2 = [49.43; 14.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]; +julia> X = [X1,X2] +julia> sys_in = "wt" +julia> out = multi_point_minimization(P, T, DAT, X=X, Xoxides=Xoxides, sys_in=sys_in) +julia> Finalize_MAGEMin(DAT) +``` + +Activating multithreading on julia +=== + +To take advantage of multithreading, you need to start julia from the terminal with: +```julia +\$julia -t auto +``` +which will automatically use all threads on your machine. Alternatively, use `julia -t 4` to start it on 4 threads. +If you are interested to see what you can do on your machine type: +``` +julia> versioninfo() +``` + """ -function finalize_MAGEMin(gv,DB) - LibMAGEMin.FreeDatabases(gv, DB) - nothing +function multi_point_minimization(P::Vector{Float64}, T::Vector{Float64}, MAGEMin_db::MAGEMin_Data; + test=0, # if using a build-in test case + X::Union{Nothing, Vector{_T}, Vector{Vector{_T}}}=nothing, Xoxides = Vector{String}, sys_in = "wt", + progressbar=true # show a progress bar or not? + ) where _T <: Float64 + + # Set the compositional info + CompositionType::Int64 = 0; + if isnothing(X) + # Use one of the build-in tests + + # Create thread-local data + for i in 1:Threads.nthreads() + MAGEMin_db.gv[i] = use_predefined_bulk_rock(MAGEMin_db.gv[i], test, MAGEMin_db.db) + end + + CompositionType = 0; # build-in tests + else + if isa(X,Vector{Float64}) + # same bulk rock composition for the full diagram + @assert length(X) == length(Xoxides) + + # Set the bulk rock composition for all points + for i in 1:Threads.nthreads() + MAGEMin_db.gv[i] = define_bulk_rock(MAGEMin_db.gv[i], X, Xoxides, sys_in, MAGEMin_db.db); + end + CompositionType = 1; # specified bulk composition for all points + else + @assert length(X) == length(P) + CompositionType = 2; # different bulk rock composition for every point + end + + end + + # initialize vectors + Out_PT = Vector{MAGEMin_C.gmin_struct{Float64, Int64}}(undef, length(P)) + + # Currently, there seem to be some type instabilities or something else so that + # some compilation happens in the threaded loop below. This interferes badly + # in some weird way with (libsc, p4est, t8code) - in particular on Linux where + # we get segfaults. To avoid this, we force serial compilation by calling MAGEMin + # once before the loop. + let id = 1 + gv = MAGEMin_db.gv[id] + z_b = MAGEMin_db.z_b[id] + DB = MAGEMin_db.DB[id] + splx_data = MAGEMin_db.splx_data[id] + point_wise_minimization(P[1], T[1], gv, z_b, DB, splx_data, sys_in) + end + + # main loop + if progressbar + progr = Progress(length(P), desc="Computing $(length(P)) points...") # progress meter + end + @threads :static for i in eachindex(P) + # Get thread-local buffers. As of Julia v1.9, a dynamic scheduling of + # the threads is the default setting. To avoid task migration and the + # resulting concurrency issues, we restrict the loop to static scheduling. + id = Threads.threadid() + gv = MAGEMin_db.gv[id] + z_b = MAGEMin_db.z_b[id] + DB = MAGEMin_db.DB[id] + splx_data = MAGEMin_db.splx_data[id] + + if CompositionType==2 + # different bulk-rock composition for every point - specify it here + gv = define_bulk_rock(gv, X[i], Xoxides, sys_in, MAGEMin_db.db); + end + + # compute a new point using a ccall + out = point_wise_minimization(P[i], T[i], gv, z_b, DB, splx_data) + Out_PT[i] = deepcopy(out) + + if progressbar + next!(progr) + end + end + if progressbar + finish!(progr) + end + return Out_PT end + """ - bulk_rock = use_predefined_bulk_rock(gv, test=-1) + bulk_rock = use_predefined_bulk_rock(gv, test=-1, db="ig") Returns the pre-defined bulk rock composition of a given test """ @@ -69,10 +279,23 @@ function use_predefined_bulk_rock(gv, test=0, db="ig") return gv end +""" + DAT = use_predefined_bulk_rock(DAT::MAGEMin_Data, test=0) +Returns the pre-defined bulk rock composition of a given test +""" +function use_predefined_bulk_rock(DAT::MAGEMin_Data, test=0) + nt = Threads.nthreads() + for id in 1:nt + DAT.gv[id] = use_predefined_bulk_rock(DAT.gv[id], test, DAT.db) + end + return DAT +end + + function define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in,db) - bulk_rock = convertBulk4MAGEMin(bulk_in,bulk_in_ox,sys_in,db) # conversion changes the system unit to mol - gv.bulk_rock = pointer(bulk_rock) # copy the bulk-rock + bulk_rock = convertBulk4MAGEMin(bulk_in,bulk_in_ox,sys_in,db) # conversion changes the system unit to mol + gv.bulk_rock = pointer(bulk_rock) # copy the bulk-rock LibMAGEMin.norm_array(gv.bulk_rock, gv.len_ox) @@ -94,7 +317,7 @@ receives bulk-rock composition in [mol,wt] fraction and associated oxide list an function convertBulk4MAGEMin(bulk_in::Vector{Float64},bulk_in_ox::Vector{String},sys_in::String,db::String); ref_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "O"; "Cr2O3"; "MnO"; "H2O"]; - ref_MolarMass = [60.08; 101.96; 56.08; 40.30; 71.85; 159.69; 94.2; 61.98; 79.88; 16.0; 151.99; 70.937; 18.015]; #Molar mass of oxides + ref_MolarMass = [60.08; 101.96; 56.08; 40.30; 71.85; 79.85; 94.2; 61.98; 79.88; 16.0; 151.99; 70.937; 18.015]; #Molar mass of oxides if db == "ig" MAGEMin_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "K2O"; "Na2O"; "TiO2"; "O"; "Cr2O3"; "H2O"]; @@ -215,7 +438,7 @@ julia> finalize_MAGEMin(gv,DB) ``` """ -function point_wise_minimization(P::Float64,T::Float64, gv, z_b, DB, splx_data, sys_in::String="mol") +function point_wise_minimization(P::Float64,T::Float64, gv, z_b, DB, splx_data) input_data = LibMAGEMin.io_data(); # zero (not used actually) @@ -254,7 +477,18 @@ function point_wise_minimization(P::Float64,T::Float64, gv, z_b, DB, splx_data, return out end -point_wise_minimization(P::Number,T::Number, gv, z_b, DB, splx_data, sys_in::String="mol") = point_wise_minimization(Float64(P),Float64(T), gv, z_b, DB, splx_data, sys_in) +point_wise_minimization(P::Number,T::Number, gv, z_b, DB, splx_data) = point_wise_minimization(Float64(P),Float64(T), gv, z_b, DB, splx_data) + + +point_wise_minimization(P::Number,T::Number, gv::MAGEMin_C.LibMAGEMin.global_variables, z_b::MAGEMin_C.LibMAGEMin.bulk_infos, DB::MAGEMin_C.LibMAGEMin.Database, splx_data::MAGEMin_C.LibMAGEMin.simplex_datas, sys_in::String) = point_wise_minimization(P,T, gv, z_b, DB, splx_data) + +""" + out = point_wise_minimization(P::Number,T::Number, DAT::MAGEMin_Data) + +Performs a point-wise optimization for a given pressure `P` and temperature `T` foir the data specified in the MAGEMin database `MAGEMin_Data` (where also compoition is specified) +""" +point_wise_minimization(P::Number,T::Number, DAT::MAGEMin_Data) = point_wise_minimization(P,T, DAT.gv[1], DAT.z_b[1], DAT.DB[1], DAT.splx_data[1]) + """ @@ -660,6 +894,3 @@ function print_info(g::gmin_struct) print("\n") end - - - diff --git a/ref_database/Perple_X/hp02ver.dat b/ref_database/Perple_X/hp02ver.dat new file mode 100755 index 00000000..157997b3 --- /dev/null +++ b/ref_database/Perple_X/hp02ver.dat @@ -0,0 +1,2542 @@ + + | for documentation of Perple_X thermodynamic data file structure and content refer to: + + | www.perplex.ethz.ch/perplex_thermodynamic_data_file.html + + | comments are indicated by the | character. + | check for warnings at the end of the header section. + +Holland & Powell '02 + Connolly & Kerrick '02 shear moduli |<= data base title + +begin_standard_variables |<= name (<9 characters), reference value, tolerance +P(bar) 1.00 0.1E-3 +T(K) 298.15 0.1E-4 +Y(CO2) 0.00 0.1E-6 +mu(C1) 0.00 0.1E-2 +mu(C2) 0.00 0.1E-2 +end_standard_variables + +tolerance -.1E-2 |<= DTOL for unconstrained minimization, energy units + +begin_components |<= name (<5 characters), molar weight (g) +NA2O 61.9790 +MGO 40.3040 +AL2O3 101.9610 +SIO2 60.0840 +K2O 94.1960 +CAO 56.0770 +TIO2 79.8660 +MNO 70.9370 +FEO 71.8440 +NIO 74.6930 +ZRO2 123.2200 +CL2 70.9060 +O2 31.9990 +H2O 18.0150 +CO2 44.0100 +end_components + +begin_special_components +H2O +CO2 +end_special_components + + +begin_makes + | the make definitions segment of the thermodynamic + | data file is preceded by the "begin_makes" keyword, + | and terminated by the "end_makes" keyword. Within + | this segment comments must be preceded by a "|" + | character. + + | the make definitions define new thermodynamic entities + | (e.g., fO2 buffers, endmembers etc) as a linear combination of + | the "real" entities in the thermodynamic file. the definition + | includes a "DQF" correction that is used to increment the + | G of the linearly combined G's as a function of pressure and + | temperature, i.e., the total G computed for a made entity is + | the G of the right-hand-side of the make reaction + Gdqf. + + | the format assumes data on one line of less than 240 characters, + | the expected format is + + | name = num_1 * name_1 + num_2 * name_2 ....+ num_int * name_int + | dnum_1 dnum_2 dnum_3 + + | where i num_j is a number or fraction (i.e., two numbers separated + | by a '/') and name_j are the names of the j existing entities. + | and the dqf correction to the entity 'name' is + | Gdqf(J/mol) = dnum_1 + T[K]*dnum_2 + P[bar]*dnum_3 + + | made entities are excluded from calculations in vertex if they + | are included in the excluded phase list in the computational option + | file (e.g., "in"); however, real entities to the right of the equals + | sign in a make definition are not effected by the excluded phase list. + | for example, if qL (liquid silica) is excluded, the make defintion + | q8L = 4 qL + | will function, but qL will not be considered as a possible phase in + | the vertex calculation. + + | kyco silica buffer + | kyco = 1 ky - 1 cor + | 0 0 0 + + | sphene + cc + ru + q CO2 buffer + | tcrq = 1 cc + 1 ru + 1 q - 1 sph + | 0. 0. 0. + + | Ti phengite endmember for Auzanneau et al. (CMP 159:1-24, 2010) mica model + | Gdqf corrected from -482876. to -13469.8 J/mol, D. Dolejs, Mar 6, 2010. + | tip = 1 fcel + 1 geik - 1/2 fs + | -13469.8 -14.694 .84 + + | mthm = 6 hem - 4 mt | mthm O2 buffer + | 0 0 0 + + | qfm = 2 mt + 3 q -3 fa | qfm O2 buffer + | 0 0 0 + + | qfm = 2 mt +3 q -3 fa - 1 O2 | qfm fo2 for output with frendly + | 0 0 0 + + | cco = -1 O2 - 1 gph + 1 CO2 | cco fo2 for output with frendly + | 0 0 0 + + + |emog = -1 fo - 2 gph + 1 mag + 1/2 en | EMOG O2 buffer + |0 0 0 + + |ffm = -6 fa + 3 fs + 2 mt | ffm O2 buffer + |0 0 0 + + |fff = 2 fa - 2 iron - 1 fs | iron fa fs O2 buffer + |0 0 0 + + | Mg-uelvospinel for Sp(WPC), this model pushed the + | equipartition nonsense beyond the pale. JADC, 8/14/20. +musp = 1 usp + 2 sp - 2 herc +DQF = 0 + +tbi = 1 phl - 1 fo + 1 ru + 1 q | Ti-biotite endmember for TiBio(HP) model + 45e3 0 0 + + | tbi1 = 1 phl - 1 br + 1 ru | Ti-biotite endmember for TiBio(WPH) model + | 78e3 0 0 | L Tajcamanova, 5/11/2006. + + + + | fbi = 1 east - 1/2 cor + 1/2 hem | Fe3+-biotite endmember for TiBio(WPH) model, definition corrected for + | | presumed typo in the WPH (JMG, 2007) paper by L Tajcamanova, 5/11/2007. + | 13.45e3 0 0 | fbi = 1 east - 1/2 cor + 1 hem, 8/10/2007, L Tajcamanova + + + | Fe endmembers for ultramafic mineral solution + | models, based on the talc Fe-Mg exchange. + +fbr = 1 br - 1/3 ta + 1/3 fta +0 0 0 + +fchum = 1 chum - 3 ta + 3 fta +0 0 0 + +fphA = 1 phA - 7/3 ta + 7/3 fta +0 0 0 + +fper = 1 per - 1/3 ta + 1/3 fta +0 0 0 + +fatg = 1 atg - 16 ta + 16 fta +0 0 0 + +atgts = 4 clin + 9/17 atg - 24/17 br | Tshermaks antigorite for Atg(PN) model (Padrn-Navarta et al., 2013, Lithos) +-2e3 46.1 0 + +| ettore's makes for oCcM(EF): +odo = 1/2 mag 1/2 cc +-1000. 0 0 +oank = 1/4 sid 1/2 cc 1/4 mag +-750 0 0 + + +| odo = 1/2 mag + 1/2 cc | ordered dolmite species for H&P dolomite model +| -13.5d3 0 0 + | endmembers for the melt(HP) model, the dqf corrections + | made in the solution model could be applied here, but + | should not be done in both the thermodynamic data file + | and the solution model. The small dqf corrections here + | are made to avoid degeneracy between sil8L and silL etc. + | These may not be necessary, and are definitely superfluous + | if silL, foL and faL are excluded in calculations with + | vertex. + +sil8L = 8/5 silL | sil8L is dqf corrected in the melt(HP) solution model +-20 0 0 + +fo8L = 2 foL | fa8L is dqf corrected in the melt(HP) solution model +-20 0 0 + +fa8L = 2 faL | fa8L is dqf corrected in the melt(HP) solution model +-20 0 0 + +q8L = 4 qL | q8L has no dqf correction +-20 0 0 + + | endmembers for Green et al (2007) omph model, ds5 databases +acm_dqf = 1 acm + DQF(J/mol) = -4000 + | endmembers for the Diener et al. (JMG, 2007) amphibole models +mrb = 1 gl - 2 jd +2 acm | magnesioriebekite, stoichiometry corrected 3/30/08 JADC + DQF(J/mol) = 8d3 +ts_dqf = 1 ts | tschermakite + DQF(J/mol) = 10000 +parg_dqf = 1 parg | pargasite, Corrected from 10 kJ, 10/14/11, JADC + DQF(J/mol) = 15000 +gl_dqf = 1 gl | glaucophane, Corrected from 15 kJ, 10/14/11, MJC + DQF(J/mol) = 3000 +mpa = 1 parg -1 tr +1 anth | ortho-pargasite, stoichiometry corrected 3/30/08 JADC + DQF(J/mol) = 27d3 +ged_dqf = 1 ged | gedrite + DQF(J/mol) = 22000 +ogl_dqf = 1 gl | ortho-glaucophane + DQF(J/mol) = 15000 +fanth_dq = 1 fanth | ferro-anthophyllite + DQF(J/mol) = 7000 +omrb_dqf = 1 gl -2 jd +2 acm | ortho-magnesio riebekite (mrb dqf + 25000 J/mol), stoichiometry corrected 3/30/08 JADC + DQF(J/mol) = 33000 +cumm_dqf = 1 cumm + DQF(J/mol) = -6400 +grun_dqf = 1 grun + DQF(J/mol) = -5000 + + | make definition for coma of the unpublished + | thermocalc scapolite model +coma = 3 ab + 1 cc +25000. 0. 0. + | titano-clinohumite to fit weiss experiments. JADC, 2/08. + | tichum = 4 fo + 1/2 br + 1/2 ru + | -33581. 32. 0. + +tbit = 1 phl - 1 br + 1 ru |Ti-Fe3+ Biotite after Tajcmanova et al. (2009) +84e3 -11.5 0 |Model entered by Lucie Tajcmanova, September, 2008. + +fbit = 1 east - 1/2 cor + 1/2 hem |Ti-Fe3+ Biotite after Tajcmanova et al. (2009) +6e3 0 0 + + | Make definitions for the Smye et al (JMG, 2011, 28:753-768) + | models for Mica, Carpholite and Chloritoid, to use these + | make definitions delete the leading "|" comment characters: +ocar = 1 fcar + 1/2 hem - 1/2 cor + 45d3 0 0 +mncar = 1 mcar + 1 mang - 1 per | corrected from 1 mcar + 1 mang - 1/2 cor, G Hoschek, 10/24/11. + 30d3 0 0 +octd = 1 fctd + 1/4 hem - 1/4 cor + 125d2 0 0 +fmu = 1 mu + 1/2 hem - 1/2 cor + 30d3 0 0 | corrected from -30 kJ/mol, G Hoschek, 10/24/11. +ma_dqf = 1 ma + 3d3 0 0 + | Make definition for the White et al (JMG, 2005) garnet, Gt(WPPH), JADC, 10/24/11. +kho = 1 py - 1 gr + 1 andr + 40d3 0 0 + | Make definitions for the White et al (JMG, 2000) ilmenite, Ilm(WHP), JADC, 10/29/11. + | Corrected coeffiecients for TC un-landau, formerly, the TC DQF was used without + | modification. NOTE: the ilm and ilm_nol endmembers must be excluded from calculations + | with the Ilm(WPH) model and the ilm_nol, oilm and dilm must be excluded from calculations + | without the Ilm(WPH) model. JADC, 6/19/13. +dilm = 1 ilm_nol + | 1993 -2.1 0 => the TC DQF coeffecients, the values below are + | oilm + {DH,R*ln(4),0} + 15789.27763 -12.19977769 .1836386612d-1 + | made definitions for Sapphirine, O/D non-ideal, Taylor-Jones & Powell + | JMG 2010, 28:615-633. JADC, 6/26/2013. +| ospr = 1 spr4 - 1 jd + 1 acm +| 5d3 0 0 + | Make definitions for Kelsey & Powell (JMG, 2011) Zr melting relations. JADC, 2/6/12 +zr8L = 2 zrc | Zr-melt endmember + 69e3 0 0 + +zrg = 1 gr + 3 zrc - 6 q | Zr garnet endmember + 96e3 0.165e3 2.7 + +zrru = 1 bdy | Zr rutile endmember + 52.84e3 -0.01829e3 -0.074 + +mots = 1 mgts - 1/2 cor + 1/2 hem | ferric opx endmember MgFe3+AlSiO6 for Opx(HP) + 22d3 0 0 + +esn = 1 cats - 1/2 cor + 1/2 hem | essenite, ferric cpx endmember CaFe3+AlSiO6 for Cpx(HP) + 22d3 0 0 + +end_makes + +th pdata produced at 16.35 on Wed 13 Feb,2002 (with sigma fit = 1.089) + +The Thermocalc data base includes data for ionic aqueous species, this data can be used in +Perple_X but was not included to conserve space. To create a data base containing +this data run the program HPTOVER and add the electron component. + + JADC Mar 9, 2002. + +The Holland & Powell data base reproduced here has been augmented by shear moduli +with sources as specified in Connolly & Kerrick EPSL '02. + + JADC Mar 9, 2004. + +see comments in hp96ver.dat for additional information on changes from the +earlier hp94ver.dat and hp90ver.dat files. + +comments can be written in the data file between entries, provided the first +character of comment card is left blank. + +WARNINGS: 1) The Holland & Powell thermodynamic data herein has been augmented + by data for the Ghiorso et al. (2002, G3) pMELTS model. These data + are not necessarily consistent and results obtained using the mixed + data sources should be viewed with caution. The Ghirso et al data + consists of the following melt (liquid) endmembers: + + Name Composition + + qGL Si4O8 modified 5/16/2012, see entry + coGL Al4O6 modified 5/16/2012, see entry + faGL Fe2SiO4 modified 5/16/2012, see entry + foGL Mg2SiO4 modified 5/16/2012, see entry + woGL Ca2Si2O6 modified 5/16/2012, see entry + nasGL NaSi1/2O3/2 + kalGL KAlSiO4 modified 5/16/2012, see entry + h2oGL H2O + tiGl TiO2 + +Notation (not alphabetical!) + +Entity Symbol Formula + +akermanite ak Ca2MgSi2O7 +almandine alm Fe3Al2Si3O12 +andalusite and Al2SiO5 +andradite andr Ca3Fe2Si3O12 +clinohumite chum Mg9Si4O16(OH)2 +clinozoisite cz Ca2Al3Si3O12(OH) +cordierite crd Mg2Al4Si5O18 +epidote(ordered) ep Ca2FeAl2Si3O12(OH) +fayalite fa Fe2SiO4 +Fe-chloritoid fctd FeAl2SiO5(OH)2 +Fe-cordierite fcrd Fe2Al4Si5O18 +Fe-epidote fep Ca2Fe2AlSi3O12(OH) +Fe-osumilite fosm KFe2Al5Si10O30 +Fe-staurolite fst Fe4Al18Si7.5O48H4 +forsterite fo Mg2SiO4 +gehlenite geh Ca2Al2SiO7 +grossular gr Ca3Al2Si3O12 +hydrouscordierite hcrd Mg2Al4Si5O18H2O +hydroxy-topaz tpz Al2SiO4(OH)2 +kyanite ky Al2SiO5 +larnite-bredigite larn Ca2SiO4 +lawsonite law CaAl2Si2O7(OH)2H2O +merwinite merw Ca3MgSi2O8 +Mg-chloritoid mctd MgAl2SiO5(OH)2 +Mg-staurolite mst Mg4Al18Si7.5O48H4 +Mn-chloritoid mnctd MnAl2SiO5(OH)2 +Mn-cordierite mncrd Mn2Al4Si5O18 +Mn-staurolite mnst Mn4Al18Si7:5O48H4 +monticellite mont CaMgSiO4 +osumilite(1) osm1 KMg2Al5Si10O30 +osumilite(2) osm2 KMg3Al3Si11O30 +phase A phA Mg7Si2O8(OH)6 +pumpellyite pump Ca4MgAl5Si6O21(OH)7 +pyrope py Mg3Al2Si3O12 +rankinite rnk Ca3Si2O7 +sillimanite sill Al2SiO5 +spessartine spss Mn3Al2Si3O12 +sphene sph CaTiSiO5 +spurrite spu Ca5Si2O8(CO3) +tephroite teph Mn2SiO4 +tilleyite ty Ca5Si2O7(CO3)2 +vesuvianite vsv Ca19Mg2Al11Si18O69(OH)9 +zircon zrc ZrSiO4 +zoisite zo Ca2Al3Si3O12(OH) +acmite acm NaFeSi2O6 +Ca-tschermaks pyroxene cats CaAl2SiO6 +Diopside di CaMgSi2O6 +enstatite en Mg2Si2O6 +ferrosilite fs Fe2Si2O6 +hedenbergite hed CaFeSi2O6 +jadeite jd NaAlSi2O6 +mg-tschermak mgts MgAl2SiO6 +pseudowollastonite pswo CaSiO3 +pyroxmangite pxmn MnSiO3 +rhodonite rhod MnSiO3 +wollastonite wo CaSiO3 +anthophyllite anth Mg7Si8O22(OH)2 +cummingtonite cumm Mg7Si8O22(OH)2 +Fe-anthophyllite fanth Fe7Si8O22(OH)2 +Fe-glaucophane fgl Na2Fe3Al2Si8O22(OH)2 +ferroactinolite ftr Ca2Fe5Si8O22(OH)2 +gedrite(Na-free) ged Mg5Al4Si6O22(OH)2 +glaucophane gl Na2Mg3Al2Si8O22(OH)2 +grunerite grun Fe7Si8O22(OH)2 +pargasite parg NaCa2Mg4Al3Si6O22(OH)2 +riebeckite rieb Na2Fe5Si8O22(OH)2 +tremolite tr Ca2Mg5Si8O22(OH)2 +tschermakite ts Ca2Mg3Al4Si6O22(OH)2 +deerite deer Fe18Si12O40(OH)10 +fe-carpholite fcar FeAl2Si2O6(OH)4 +fe-sapphirine(793) fspr Fe3.5Al9Si1.5O20 +mg-carpholite mcar MgAl2Si2O6(OH)4 +sapphirine(442) spr4 Mg4Al8Si2O20 +sapphirine(793) spr7 Mg3.5Al9Si1.5O20 +annite ann KFe3AlSi3O10(OH)2 +celadonite cel KMgAlSi4O10(OH)2 +eastonite east KMg2Al3Si2O10(OH)2 +Fe-celadonite fcel KFeAlSi4O10(OH)2 +margarite ma CaAl4Si2O10(OH)2 +Mn-biotite mnbi KMn3AlSi3O10(OH)2 +muscovite mu KAl3Si3O10(OH)2 +Na-phlogopite naph NaMg3AlSi3O10(OH)2 +paragonite pa NaAl3Si3O10(OH)2 +phlogopite phl KMg3AlSi3O10(OH)2 +Al-free chlorite afchl Mg6Si4O10(OH)8 +amesite(14Ang) ames Mg4Al4Si2O10(OH)8 +clinochlore(ordered) clin Mg5Al2Si3O10(OH)8 +daphnite daph Fe5Al2Si3O10(OH)8 +Fe-sudoite fsud Fe2Al4Si3O10(OH)8 +Mn-chlorite mnchl Mn5Al2Si3O10(OH)8 +Sudoite sud Mg2Al4Si3O10(OH)8 +antigorite atg Mg48Si34O85(OH)62 +chrysotile chr Mg3Si2O5(OH)2 +Fe-talc fta Fe3Si4O10(OH)2 +Kaolinite kao Al2Si2O5(OH)4 +prehnite pre Ca2Al2Si3O10(OH)2 +pyrophyllite prl Al2Si4O10(OH)2 +talc ta Mg3Si4O10(OH)2 +tschermak-talc tats Mg2Al2Si3O10(OH)2 +albite ab NaAlSi3O8 +analcite anl NaAlSi2O6H2O +anorthite an CaAl2Si2O8 +coesite coe SiO2 +cristobalite crst SiO2 +heulandite heu CaAl2Si7O186H2O +highalbite abh NaAlSi3O8 +kalsilite kals KAlSiO4 +laumontite lmt CaAl2Si4O124H2O +leucite lc KAlSi2O6 +meionite me Ca4Al6Si6O24(CO3) +microcline mic KAlSi3O8 +nepheline ne NaAlSiO4 +quartz q SiO2 +sanidine san KAlSi3O8 +stilbite stlb CaAl2Si7O187H2O +stishovite stv SiO2 +tridymite trd SiO2 +wairakite wrk CaAl2Si4O12H2O3 +baddeleyite bdy ZrO2 +corundum cor Al2O3 +geikielite geik MgTiO3 +hematite hem Fe2O3 +hercynite herc FeAl2O4 +ilmenite ilm FeTiO3 +lime lime CaO +magnesioferrite mft MgFe2O4 +magnetite mt Fe3O4 +manganosite mang MnO +nickel oxide NiO +periclase per MgO +pyrophanite pnt MnTiO3 +rutile ru TiO2 +spinel sp MgAl2O4 +ulvospinel usp Fe2TiO4 +brucite br Mg(OH)2 +diaspore dsp AlO(OH) +goethite gth FeO(OH) +ankerite ank CaFe(CO3)2 +aragonite arag CaCO3 +calcite cc CaCO3 +dolomite dol CaMg(CO3)2 +magnesite mag MgCO3 +rhodochrosite rhc MnCO3 +siderite sid FeCO3 +diamond diam C +graphite gph C +iron iron Fe +nickel Ni Ni +carbon dioxide CO2 +carbon monoxide CO +hydrogen H2 +methane CH4 +oxygen O2 +water fluid H2O +albite liquid abL NaAlSi3O8 +anorthite liquid anL CaAl2Si2O8 +diopside liquid diL CaMgSi2O6 +enstatite liquid enL Mg2Si2O6 +fayalite liquid faL Fe2SiO4 +Fe-liquid (in KFMASH) fliq K3Fe0:5Al4Si19:5O47 +Forsterite liquid foL Mg2SiO4 +H2O liquid h2oL H2O +H2O liquid (in KFMASH) hliq H2O +K-feldspar liquid kspL KAlSi3O8 +Mg liquid (in KFMASH) mliq K3Mg0:5Al4Si19:5O47 +Silica liquid qL SiO2 +Sillimanite liquid silL Al2SiO5 +H+(aq) H+ +Cl(aq) Cl- +OH(aq) OH- +Na+(aq) Na+ +K+(aq) K+ +Ca2+(aq) Ca++ +Mg2+(aq) Mg++ +Fe2+(aq) Fe++ +Al3+(aq) Al+++ +CO3--(aq) CO3 +Al(OH)3(aq) AlOH3 +Al(OH)4----(aq) AlOH4- +KOH(aq) KOH +HCl(aq) HCL +KCl(aq) KCL +NaCl(aq) NaCl +CaCl(aq) CaCl2 +CaCl+(aq) CaCl+ +MgCl2(aq) MgCl2 +MgCl+(aq) MgCl +FeCl(aq) FeCl2 +Aqueous silica aqSi SiO2 + +the following "end" card marks the end of the header section of the data file + +end + +fo EoS = 2 | H= -2172240. +MGO(2)SIO2(1) +G0 = -2053138 S0 = 95.1 V0 = 4.366 +c1 = 233.3 c2 = .1494E-2 c3 = -603800 c5 = -1869.7 +b1 = .613E-4 b5 = -.613E-3 b6 = 1250000. b7 = -187.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + +fa EoS = 2 | H= -1478160. +SIO2(1)FEO(2) +G0 = -1378945 S0 = 151 V0 = 4.631 +c1 = 201.1 c2 = .1733E-1 c3 = -1960600 c5 = -900.9 +b1 = .505E-4 b5 = -.505E-3 b6 = 1330000. b7 = -199.5 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +teph EoS = 2 | H= -1732300. +SIO2(1)MNO(2) +G0 = -1631725 S0 = 155.9 V0 = 4.899 +c1 = 219.6 c3 = -1292700 c5 = -1308.3 +b1 = .505E-4 b5 = -.505E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +lrn EoS = 2 | H= -2307160. +SIO2(1)CAO(2) +G0 = -2192411 S0 = 127.6 V0 = 5.16 +c1 = 247.5 c2 = -.3206E-2 c5 = -2051.9 +b1 = .505E-4 b5 = -.505E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +mont EoS = 2 | H= -2252950. +MGO(1)SIO2(1)CAO(1) +G0 = -2135055 S0 = 108.1 V0 = 5.148 +c1 = 250.7 c2 = -.10433E-1 c3 = -797200 c5 = -1996.1 +b1 = .563E-4 b5 = -.563E-3 b6 = 1120000. b7 = -168 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +chum EoS = 2 | H= -9607380. +MGO(9)SIO2(4)H2O(1) +G0 = -9040340 S0 = 445 V0 = 19.785 +c1 = 1070 c2 = -.16533E-1 c3 = -7899600 c5 = -7373.9 +b1 = .61E-4 b5 = -.61E-3 b6 = 1290000. b7 = -193.5 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +py EoS = 2 | H= -6284750. +MGO(3)AL2O3(1)SIO2(3) +G0 = -5934105 S0 = 266.3 V0 = 11.318 +c1 = 633.5 c3 = -5196100 c5 = -4315.2 +b1 = .436E-4 b5 = -.436E-3 b6 = 1737000. b7 = -260.55 b8 = 4 +m0 = 926900 m1 = 1.47 m2 = -87 +end + + +alm EoS = 2 | H= -5263630. +AL2O3(1)SIO2(3)FEO(3) +G0 = -4939788 S0 = 340 V0 = 11.511 +c1 = 677.3 c3 = -3772700 c5 = -5044 +b1 = .403E-4 b5 = -.403E-3 b6 = 1690000. b7 = -253.5 b8 = 4 +m0 = 955400 m1 = 1.4 m2 = -109 +end + + +spss EoS = 2 | H= -5646410. +AL2O3(1)SIO2(3)MNO(3) +G0 = -5326387 S0 = 367 V0 = 11.792 +c1 = 584.6 c2 = -.1593E-2 c3 = -7516700 c5 = -2750.1 +b1 = .462E-4 b5 = -.462E-3 b6 = 1790000. b7 = -268.5 b8 = 4 +m0 = 955400 m1 = 1.4 m2 = -109 +end + + +gr EoS = 2 | H= -6644130. +AL2O3(1)SIO2(3)CAO(3) +G0 = -6282110 S0 = 255 V0 = 12.535 +c1 = 626 c3 = -5779200 c5 = -4002.9 +b1 = .393E-4 b5 = -.393E-3 b6 = 1680000. b7 = -252 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +andr EoS = 2 | H= -5768250. +SIO2(3)CAO(3)FEO(2)O2(.5) +G0 = -5425652 S0 = 318 V0 = 13.204 +c1 = 638.6 c3 = -4955100 c5 = -3989.2 +b1 = .393E-4 b5 = -.393E-3 b6 = 1590000. b7 = -238.5 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +osm1 EoS = 2 | H= -.1496858E8 +MGO(2)AL2O3(2.5)SIO2(10)K2O(.5) +G0 = -14122760 S0 = 701 V0 = 37.893 +c1 = 1625.8 c2 = -.35548E-1 c3 = -8063500 c5 = -13490.9 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +osm2 EoS = 2 | H= -.1481075E8 +MGO(3)AL2O3(1.5)SIO2(11)K2O(.5) +G0 = -13973340 S0 = 724 V0 = 38.44 +c1 = 1610.6 c2 = -.34457E-1 c3 = -8262099 c5 = -13128.8 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +fosm EoS = 2 | H= -.1424892E8 +AL2O3(2.5)SIO2(10)K2O(.5)FEO(2) +G0 = -13424510 S0 = 762 V0 = 38.32 +c1 = 1656 c2 = -.34163E-1 c3 = -6497700 c5 = -14114.3 +b1 = .8E-5 b5 = -.8E-4 b6 = 800000 b7 = -120 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +vsv EoS = 2 | H= -.4235251E8 +MGO(2)AL2O3(5.5)SIO2(18)CAO(19)H2O(4.5) +G0 = -39905380 S0 = 1890 V0 = 85.2 +c1 = 4488 c2 = -.57952E-1 c3 = -22269300 c5 = -33478 +b1 = .5E-4 b5 = -.5E-3 b6 = 1670000. b7 = -250.5 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +and EoS = 2 | H= -2588750. +AL2O3(1)SIO2(1) +G0 = -2440924 S0 = 92.7 V0 = 5.153 +c1 = 277.3 c2 = -.6588E-2 c3 = -1914100 c5 = -2265.6 +b1 = .411E-4 b5 = -.411E-3 b6 = 1334000. b7 = -200.1 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +ky EoS = 2 | H= -2593110. +AL2O3(1)SIO2(1) +G0 = -2442541 S0 = 83.5 V0 = 4.414 +c1 = 279.4 c2 = -.7124E-2 c3 = -2055600 c5 = -2289.4 +b1 = .404E-4 b5 = -.404E-3 b6 = 1590000. b7 = -238.5 b8 = 4 +m0 = 966000 m1 = 2 m2 = -15 +end + + +sill EoS = 2 | H= -2585860. +AL2O3(1)SIO2(1) +G0 = -2438869 S0 = 95.5 V0 = 4.986 +c1 = 280.2 c2 = -.69E-2 c3 = -1375700 c5 = -2399.4 +b1 = .221E-4 b5 = -.221E-3 b6 = 1320000. b7 = -198 b8 = 4 +m0 = 929000 m1 = 2 m2 = -15 +end + + +tpz EoS = 2 | H= -2904980. +AL2O3(1)SIO2(1)H2O(1) +G0 = -2689921 S0 = 100.5 V0 = 5.339 +c1 = 387.7 c2 = -.712E-2 c3 = -857200 c5 = -3744.2 +b1 = .404E-4 b5 = -.404E-3 b6 = 1315000. b7 = -197.25 b8 = 4 +m0 = 966000 m1 = 2 m2 = -15 +end + + +mst EoS = 2 | H= -.2510146E8 +MGO(4)AL2O3(9)SIO2(7.5)H2O(2) +G0 = -23593330 S0 = 910 V0 = 44.26 +c1 = 2820.5 c2 = -.59366E-1 c3 = -13774000 c5 = -24126 +b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +fst EoS = 2 | H= -.2375423E8 +AL2O3(9)SIO2(7.5)FEO(4)H2O(2) +G0 = -22282350 S0 = 1010 V0 = 44.88 +c1 = 2880 c2 = -.56595E-1 c3 = -10642000 c5 = -25373 +b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +mnst EoS = 2 | H= -.2420382E8 +AL2O3(9)SIO2(7.5)MNO(4)H2O(2) +G0 = -22730480 S0 = 1024 V0 = 45.46 +c1 = 2873.3 c2 = -.89064E-1 c3 = -12688000 c5 = -24749 +b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +mctd EoS = 2 | H= -3551430. +MGO(1)AL2O3(1)SIO2(1)H2O(1) +G0 = -3307815 S0 = 140 V0 = 6.875 +c1 = 464.4 c2 = -.12654E-1 c3 = -1147200 c5 = -4341 +b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +fctd EoS = 2 | H= -3215460. +AL2O3(1)SIO2(1)FEO(1)H2O(1) +G0 = -2977927 S0 = 155 V0 = 6.98 +c1 = 484.6 c2 = -.13808E-1 c3 = -198900 c5 = -4762.2 +b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +mnctd EoS = 2 | H= -3329280. +AL2O3(1)SIO2(1)MNO(1)H2O(1) +G0 = -3093616 S0 = 166 V0 = 7.175 +c1 = 464.4 c2 = -.12654E-1 c3 = -1147200 c5 = -4341 +b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +merw EoS = 2 | H= -4546260. +MGO(1)SIO2(2)CAO(3) +G0 = -4318804 S0 = 253.1 V0 = 9.847 +c1 = 417.5 c2 = .8117E-2 c3 = -2923000 c5 = -2320.3 +b1 = .615E-4 b5 = -.615E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +spu EoS = 2 | H= -5849370. +SIO2(2)CAO(5)CO2(1) +G0 = -5536279 S0 = 330 V0 = 14.697 +c1 = 614.1 c2 = -.3508E-2 c3 = -2493100 c5 = -4168 +b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +zo EoS = 2 | H= -6898520. +AL2O3(1.5)SIO2(3)CAO(2)H2O(.5) +G0 = -6502908 S0 = 297 V0 = 13.575 +c1 = 595.7 c2 = .62297E-1 c3 = -5921300 c5 = -3394.7 +b1 = .67E-4 b5 = -.67E-3 b6 = 1120000. b7 = -168 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +cz EoS = 2 | H= -6898050. +AL2O3(1.5)SIO2(3)CAO(2)H2O(.5) +G0 = -6503630 S0 = 301 V0 = 13.63 +c1 = 567 c2 = .18063E-1 c3 = -7034000 c5 = -2603 +b1 = .46E-4 b5 = -.46E-3 b6 = 1120000. b7 = -168 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +fep EoS = 2 | H= -6002200. +AL2O3(.5)SIO2(3)CAO(2)FEO(2)O2(.5)H2O(.5) +G0 = -5625115 S0 = 357 V0 = 14.19 +c1 = 520.1 c2 = .31499E-1 c3 = -15426000 c5 = 218.8 +b1 = .505E-4 b5 = -.505E-3 b6 = 1294000. b7 = -194.1 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +ep EoS = 2 | H= -6463180. +AL2O3(1)SIO2(3)CAO(2)FEO(1)O2(.25)H2O(.5) +G0 = -6077129 S0 = 328 V0 = 13.91 +c1 = 544.6 c2 = .24781E-1 c3 = -11230000 c5 = -1192.1 +b1 = .505E-4 b5 = -.505E-3 b6 = 1233000. b7 = -184.95 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +law EoS = 2 | H= -4869070. +AL2O3(1)SIO2(2)CAO(1)H2O(2) +G0 = -4513272 S0 = 230 V0 = 10.132 +c1 = 687.8 c2 = .1566E-2 c3 = 375900 c5 = -7179.2 +b1 = .582E-4 b5 = -.582E-3 b6 = 1014000. b7 = -152.1 b8 = 4 +m0 = 520000 m1 = .9613 m2 = -91 +end + + +pump EoS = 2 | H= -.143894E8 +MGO(1)AL2O3(2.5)SIO2(6)CAO(4)H2O(3.5) +G0 = -13448720 S0 = 629 V0 = 29.55 +c1 = 1720.8 c2 = -.24928E-1 c3 = -5998700 c5 = -14620.3 +b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +geh EoS = 2 | H= -3986850. +AL2O3(1)SIO2(1)CAO(2) +G0 = -3785608 S0 = 202 V0 = 9.024 +c1 = 405.7 c2 = -.7099E-2 c3 = -1188300 c5 = -3174.4 +b1 = .417E-4 b5 = -.417E-3 b6 = 1080000. b7 = -162 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +ak EoS = 2 | H= -3866300. +MGO(1)SIO2(2)CAO(2) +G0 = -3669742 S0 = 212.5 V0 = 9.254 +c1 = 385.4 c2 = .3209E-2 c3 = -247500 c5 = -2889.9 +b1 = .508E-4 b5 = -.508E-3 b6 = 1420000. b7 = -213 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +rnk EoS = 2 | H= -3944440. +SIO2(2)CAO(3) +G0 = -3744468 S0 = 210 V0 = 9.651 +c1 = 372.3 c2 = -.2893E-2 c3 = -2462400 c5 = -2181.3 +b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +ty EoS = 2 | H= -6368190. +SIO2(2)CAO(5)CO2(2) +G0 = -6010097 S0 = 390 V0 = 17.039 +c1 = 741.7 c2 = -.5345E-2 c3 = -1434600 c5 = -5878.5 +b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +crd EoS = 2 | H= -9163560. +MGO(2)AL2O3(2)SIO2(5) +G0 = -8653094 S0 = 407.5 V0 = 23.322 +c1 = 821.3 c2 = .43339E-1 c3 = -8211200 c5 = -5000 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + + +hcrd EoS = 2 | H= -9447170. +MGO(2)AL2O3(2)SIO2(5)H2O(1) +G0 = -8890938 S0 = 487.3 V0 = 23.322 +c1 = 869.7 c2 = .51995E-1 c3 = -7723700 c5 = -5251.2 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + + +fcrd EoS = 2 | H= -8436360. +AL2O3(2)SIO2(5)FEO(2) +G0 = -7949239 S0 = 475 V0 = 23.71 +c1 = 851.5 c2 = .44724E-1 c3 = -6645000 c5 = -5623.4 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + + +mncrd EoS = 2 | H= -8681360. +AL2O3(2)SIO2(5)MNO(2) +G0 = -8191419 S0 = 475 V0 = 24.027 +c1 = 847.7 c2 = .2849E-1 c3 = -7668200 c5 = -5311.4 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + + | phase as modified for lars (commented out) + | phA 1 0 0 0 H= -7130190. + | 0. 7. 0. 2. 0. 0. 0. 0. 0. 0. 0. 0. 0. 3. 0. + | -6580054. 390. 15.3 964. -.11521E-1 -4517800. + | 0. -7724.7 0. 0. 0.826E-4 0. + | 0. 0. -.826E-3 1514848. -217.5 4. + | original HP phase A data: + +phA EoS = 2 |H= -7130190. +MGO(7)SIO2(2)H2O(3) +G0 = -6609954 S0 = 350 V0 = 15.442 +c1 = 964 c2 = -.11521E-1 c3 = -4517800 c5 = -7724.7 +b1 = .826E-4 b5 = -.826E-3 b6 = 1450000. b7 = -217.5 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +sph EoS = 2 | H= -2595490. +SIO2(1)CAO(1)TIO2(1) +G0 = -2454504 S0 = 131.2 V0 = 5.565 +c1 = 233.7 c2 = .4043E-2 c3 = -2306500 c5 = -1207.6 +b1 = .42E-4 b5 = -.42E-3 b6 = 1100000. b7 = -165 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +zrc EoS = 2 | H= -2031820. +SIO2(1)ZRO2(1) +G0 = -1917278 S0 = 84.03 V0 = 3.926 +c1 = 237 c2 = -.1788E-1 c3 = -149600 c5 = -2267.8 +b1 = .222E-4 b5 = -.222E-3 b6 = 1160000. b7 = -174 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +en EoS = 2 | H= -3090500. +MGO(2)SIO2(2) +G0 = -2915760 S0 = 132.5 V0 = 6.262 +c1 = 356.2 c2 = -.299E-2 c3 = -596900 c5 = -3185.3 +b1 = .505E-4 b5 = -.505E-3 b6 = 1070000. b7 = -160.5 b8 = 4 +m0 = 757000 m1 = 1.5 m2 = -115 +end + + | 0.757e6 2.0 -90. 0. 0. 0. 0. 0. 0. 0. => C/K values + +fs EoS = 2 | H= -2388650. +SIO2(2)FEO(2) +G0 = -2234453 S0 = 190.6 V0 = 6.592 +c1 = 398.7 c2 = -.6579E-2 c3 = 1290100 c5 = -4058 +b1 = .632E-4 b5 = -.632E-3 b6 = 1010000. b7 = -151.5 b8 = 4 +m0 = 514000 m1 = 1.5 m2 = -115 +end + + | 0.514e6 2.0 -90. 0. 0. 0. 0. 0. 0. 0. => C/K values + +mgts EoS = 2 | H= -3189350. +MGO(1)AL2O3(1)SIO2(1) +G0 = -3012610 S0 = 131 V0 = 5.9 +c1 = 371.4 c2 = -.4082E-2 c3 = -398400 c5 = -3547.1 +b1 = .508E-4 b5 = -.508E-3 b6 = 1143999. b7 = -171.6 b8 = 4 +m0 = 757000 m1 = 1.5 m2 = -115 +end + + +di EoS = 2 | H= -3202720. +MGO(1)SIO2(2)CAO(1) +G0 = -3028353 S0 = 142.7 V0 = 6.619 +c1 = 314.5 c2 = .41E-4 c3 = -2745900 c5 = -2020.1 +b1 = .57E-4 b5 = -.57E-3 b6 = 1223000. b7 = -183.45 b8 = 4 +m0 = 670000 m1 = 1.7 m2 = -100 +end + + +hed EoS = 2 | H= -2844360. +SIO2(2)CAO(1)FEO(1) +G0 = -2680995 S0 = 174.2 V0 = 6.795 +c1 = 340.2 c2 = .812E-3 c3 = -1047800 c5 = -2646.7 +b1 = .57E-4 b5 = -.57E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 610000 m1 = 1.7 m2 = -100 +end + + +jd EoS = 2 | H= -3027850. +NA2O(.5)AL2O3(.5)SIO2(2) +G0 = -2849148 S0 = 133.5 V0 = 6.04 +c1 = 301.1 c2 = .10143E-1 c3 = -2239300 c5 = -2055.1 +b1 = .466E-4 b5 = -.466E-3 b6 = 1284000. b7 = -192.6 b8 = 4 +m0 = 840000 m1 = 1.7 m2 = -130 +end + + +acm EoS = 2 | H= -2586610. +NA2O(.5)SIO2(2)FEO(1)O2(.25) +G0 = -2419288 S0 = 170.6 V0 = 6.459 +c1 = 307.1 c2 = .16758E-1 c3 = -1685500 c5 = -2125.8 +b1 = .466E-4 b5 = -.466E-3 b6 = 1060000. b7 = -159 b8 = 4 +m0 = 580000 m1 = 2 m2 = -10 +end + + +cats EoS = 2 | H= -3307000. +AL2O3(1)SIO2(1)CAO(1) +G0 = -3129678 S0 = 138 V0 = 6.356 +c1 = 347.6 c2 = -.6974E-2 c3 = -1781600 c5 = -2757.5 +b1 = .443E-4 b5 = -.443E-3 b6 = 1140000. b7 = -171 b8 = 4 +m0 = 740000 m1 = 2 m2 = -20 +end + + +rhod EoS = 2 | H= -1321760. +SIO2(1)MNO(1) +G0 = -1244801 S0 = 100.5 V0 = 3.494 +c1 = 138.4 c2 = .4088E-2 c3 = -1936000 c5 = -538.9 +b1 = .508E-4 b5 = -.508E-3 b6 = 1250000. b7 = -187.5 b8 = 4 +m0 = 740000 m1 = 2 m2 = -20 +end + + +pxmn EoS = 2 | H= -1322540. +SIO2(1)MNO(1) +G0 = -1245224 S0 = 99.3 V0 = 3.472 +c1 = 138.4 c2 = .4088E-2 c3 = -1936000 c5 = -538.9 +b1 = .508E-4 b5 = -.508E-3 b6 = 1250000. b7 = -187.5 b8 = 4 +m0 = 740000 m1 = 2 m2 = -20 +end + + +wo EoS = 2 | H= -1634110. +SIO2(1)CAO(1) +G0 = -1548917 S0 = 82.5 V0 = 3.993 +c1 = 159.3 c3 = -967300 c5 = -1075.4 +b1 = .46E-4 b5 = -.46E-3 b6 = 795000 b7 = -119.25 b8 = 4 +m0 = 620000 m1 = 1.7 m2 = -100 +end + + +pswo EoS = 2 | H= -1627740. +SIO2(1)CAO(1) +G0 = -1544246 S0 = 88.2 V0 = 4.008 +c1 = 157.8 c3 = -967300 c5 = -1075.4 +b1 = .539E-4 b5 = -.539E-3 b6 = 1050000. b7 = -157.5 b8 = 4 +m0 = 620000 m1 = 1.7 m2 = -100 +end + + +tr EoS = 2 | H= -.1231023E8 +MGO(5)SIO2(8)CAO(2)H2O(1) +G0 = -11582670 S0 = 550 V0 = 27.27 +c1 = 1260.2 c2 = .383E-2 c3 = -11455000 c5 = -8237.601 +b1 = .534E-4 b5 = -.534E-3 b6 = 762000.1 b7 = -114.3 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +ftr EoS = 2 | H= -.1050391E8 +SIO2(8)CAO(2)FEO(5)H2O(1) +G0 = -9833597 S0 = 715 V0 = 28.28 +c1 = 1290 c2 = .29991E-1 c3 = -8447500 c5 = -8947 +b1 = .534E-4 b5 = -.534E-3 b6 = 760000 b7 = -114 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +ts EoS = 2 | H= -.1254101E8 +MGO(3)AL2O3(2)SIO2(6)CAO(2)H2O(1) +G0 = -11808850 S0 = 545 V0 = 26.8 +c1 = 1244.8 c2 = .24348E-1 c3 = -11965000 c5 = -8112.1 +b1 = .534E-4 b5 = -.534E-3 b6 = 760000 b7 = -114 b8 = 4 +m0 = 524500 m1 = 1.012085 m2 = -81.5 +end + + +parg EoS = 2 | H= -.127206E8 +NA2O(.5)MGO(4)AL2O3(1.5)SIO2(6)CAO(2)H2O(1) +G0 = -11988550 S0 = 601 V0 = 27.19 +c1 = 1280.2 c2 = .22997E-1 c3 = -12359500 c5 = -8065.8 +b1 = .534E-4 b5 = -.534E-3 b6 = 912000 b7 = -136.8 b8 = 4 +m0 = 432000 m1 = .8266 m2 = -67 +end + + +gl EoS = 2 | H= -.1196964E8 +NA2O(1)MGO(3)AL2O3(1)SIO2(8)H2O(1) +G0 = -11234430 S0 = 535 V0 = 26.05 +c1 = 1717.5 c2 = -.12107 c3 = 7075000 c5 = -19272 +b1 = .53E-4 b5 = -.53E-3 b6 = 882999.9 b7 = -132.45 b8 = 4 +m0 = 696000 m1 = 1.20833 m2 = -94 +end + + +fgl EoS = 2 | H= -.1089164E8 +NA2O(1)AL2O3(1)SIO2(8)FEO(3)H2O(1) +G0 = -10187790 S0 = 624 V0 = 26.59 +c1 = 1762.9 c2 = -.118992 c3 = 9423700 c5 = -20207.1 +b1 = .53E-4 b5 = -.53E-3 b6 = 890000 b7 = -133.5 b8 = 4 +m0 = 696000 m1 = 1.20833 m2 = -94 +end + + +rieb EoS = 2 | H= -.1003511E8 +NA2O(1)SIO2(8)FEO(5)O2(.5)H2O(1) +G0 = -9351875 S0 = 691 V0 = 27.49 +c1 = 1746.9 c2 = -.113572 c3 = 9370300 c5 = -19468.7 +b1 = .53E-4 b5 = -.53E-3 b6 = 890000 b7 = -133.5 b8 = 4 +m0 = 696000 m1 = 1.20833 m2 = -94 +end + + +anth EoS = 2 | H= -.1206926E8 +MGO(7)SIO2(8)H2O(1) +G0 = -11342860 S0 = 536 V0 = 26.54 +c1 = 1277.3 c2 = .25825E-1 c3 = -9704600 c5 = -9074.7 +b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +fanth EoS = 2 | H= -9627250. +SIO2(8)FEO(7)H2O(1) +G0 = -8968476 S0 = 725 V0 = 27.87 +c1 = 1383.1 c2 = .30669E-1 c3 = -4224700 c5 = -11257.6 +b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +cumm EoS = 2 | H= -.1205757E8 +MGO(7)SIO2(8)H2O(1) +G0 = -11332370 S0 = 540 V0 = 26.33 +c1 = 1277.3 c2 = .25825E-1 c3 = -9704600 c5 = -9074.7 +b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +grun EoS = 2 | H= -9613260. +SIO2(8)FEO(7)H2O(1) +G0 = -8955976 S0 = 730 V0 = 27.84 +c1 = 1383.1 c2 = .30669E-1 c3 = -4224700 c5 = -11257.6 +b1 = .5E-4 b5 = -.5E-3 b6 = 648000 b7 = -97.2 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +ged EoS = 2 | H= -.1231988E8 +MGO(5)AL2O3(2)SIO2(6)H2O(1) +G0 = -11584120 S0 = 515 V0 = 25.8 +c1 = 1307.7 c2 = .23642E-1 c3 = -9307400 c5 = -9799 +b1 = .48E-4 b5 = -.48E-3 b6 = 770000 b7 = -115.5 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +spr4 EoS = 2 | H= -.1101977E8 +MGO(4)AL2O3(4)SIO2(2) +G0 = -10422240 S0 = 443 V0 = 19.905 +c1 = 1160.3 c2 = -.24324E-1 c3 = -7706600 c5 = -8974.2 +b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + + +spr7 EoS = 2 | H= -.1106577E8 +MGO(3.5)AL2O3(4.5)SIO2(1.5) +G0 = -10468950 S0 = 448 V0 = 19.775 +c1 = 1167.9 c2 = -.2487E-1 c3 = -7607300 c5 = -9155.3 +b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + + +fspr EoS = 2 | H= -9835830. +AL2O3(4.5)SIO2(1.5)FEO(3.5) +G0 = -9275354 S0 = 551 V0 = 20.391 +c1 = 1257.8 c2 = -.22171E-1 c3 = -1664000 c5 = -11348.4 +b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +mcar EoS = 2 | H= -4781270. +MGO(1)AL2O3(1)SIO2(2)H2O(2) +G0 = -4422178 S0 = 210 V0 = 10.59 +c1 = 667.8 c2 = -.12559E-1 c3 = -1167100 c5 = -6440 +b1 = .5E-4 b5 = -.5E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +fcar EoS = 2 | H= -4413440. +AL2O3(1)SIO2(2)FEO(1)H2O(2) +G0 = -4069375 S0 = 255 V0 = 10.69 +c1 = 674.8 c2 = -.10092E-1 c3 = -715800 c5 = -6554.5 +b1 = .5E-4 b5 = -.5E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +deer EoS = 2 | H= -.1834767E8 +SIO2(12)FEO(18)O2(1.5)H2O(5) +G0 = -16901570 S0 = 1650 V0 = 55.74 +c1 = 3164.4 c2 = -.27883E-1 c3 = -5039100 c5 = -26721 +b1 = .5E-4 b5 = -.5E-3 b6 = 630000 b7 = -94.5 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +mu EoS = 2 | H= -5984180. +AL2O3(1.5)SIO2(3)K2O(.5)H2O(1) +G0 = -5603722 S0 = 292 V0 = 14.083 +c1 = 756.4 c2 = -.1984E-1 c3 = -2170000 c5 = -6979.2 +b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +cel EoS = 2 | H= -5842450. +MGO(1)AL2O3(.5)SIO2(4)K2O(.5)H2O(1) +G0 = -5462950 S0 = 290 V0 = 13.957 +c1 = 741.2 c2 = -.18748E-1 c3 = -2368800 c5 = -6616.9 +b1 = .596E-4 b5 = -.596E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +fcel EoS = 2 | H= -5477590. +AL2O3(.5)SIO2(4)K2O(.5)FEO(1)H2O(1) +G0 = -5111327 S0 = 329 V0 = 14.07 +c1 = 756.3 c2 = -.19147E-1 c3 = -1586100 c5 = -6928.7 +b1 = .596E-4 b5 = -.596E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +pa EoS = 2 | H= -5946330. +NA2O(.5)AL2O3(1.5)SIO2(3)H2O(1) +G0 = -5565091 S0 = 276 V0 = 13.211 +c1 = 803 c2 = -.3158E-1 c3 = 217000 c5 = -8151 +b1 = .774E-4 b5 = -.774E-3 b6 = 550000 b7 = -82.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +ma EoS = 2 | H= -6241150. +AL2O3(2)SIO2(2)CAO(1)H2O(1) +G0 = -5857267 S0 = 267 V0 = 12.964 +c1 = 744.4 c2 = -.168E-1 c3 = -2074400 c5 = -6783.2 +b1 = .487E-4 b5 = -.487E-3 b6 = 1300000. b7 = -195 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +phl EoS = 2 | H= -6219210. +MGO(3)AL2O3(.5)SIO2(3)K2O(.5)H2O(1) +G0 = -5837160 S0 = 328 V0 = 14.964 +c1 = 770.3 c2 = -.36939E-1 c3 = -2328900 c5 = -6531.6 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +ann EoS = 2 | H= -5151860. +AL2O3(.5)SIO2(3)K2O(.5)FEO(3)H2O(1) +G0 = -4801474 S0 = 418 V0 = 15.432 +c1 = 815.7 c2 = -.34861E-1 c3 = 19800 c5 = -7466.7 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +mnbi EoS = 2 | H= -5462860. +AL2O3(.5)SIO2(3)K2O(.5)MNO(3)H2O(1) +G0 = -5112715 S0 = 433 V0 = 15.264 +c1 = 809.9 c2 = -.59213E-1 c3 = -1514400 c5 = -6998.7 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +east EoS = 2 | H= -6338210. -5951625. +MGO(2)AL2O3(1.5)SIO2(2)K2O(.5)H2O(1) +G0 = -5951625 S0 = 318 V0 = 14.738 +c1 = 785.5 c2 = -.38031E-1 c3 = -2130300 c5 = -6893.7 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +naph EoS = 2 | H= -6172870. +NA2O(.5)MGO(3)AL2O3(.5)SIO2(3)H2O(1) +G0 = -5791828 S0 = 318 V0 = 14.45 +c1 = 773.5 c2 = -.40229E-1 c3 = -2597900 c5 = -6512.6 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +clin EoS = 2 | H= -8912480. +MGO(5)AL2O3(1)SIO2(3)H2O(4) +G0 = -8251890 S0 = 430.5 V0 = 21.09 +c1 = 1161.8 c2 = .10133E-1 c3 = -7657300 c5 = -9690.899 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +ames EoS = 2 | H= -9034470. +MGO(4)AL2O3(2)SIO2(2)H2O(4) +G0 = -8366214 S0 = 410 V0 = 20.52 +c1 = 1177 c2 = .9041E-2 c3 = -7458700 c5 = -10053 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +afchl EoS = 2 | H= -8727500. +MGO(6)SIO2(4)H2O(4) +G0 = -8067718 S0 = 428 V0 = 21.66 +c1 = 1146.6 c2 = .11225E-1 c3 = -7855900 c5 = -9328.8 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +daph EoS = 2 | H= -7135350. +AL2O3(1)SIO2(3)FEO(5)H2O(4) +G0 = -6522911 S0 = 565 V0 = 21.34 +c1 = 1237.4 c2 = .13594E-1 c3 = -3743000 c5 = -11250 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +mnchl EoS = 2 | H= -7666560. +AL2O3(1)SIO2(3)MNO(5)H2O(4) +G0 = -7056014 S0 = 595 V0 = 22.59 +c1 = 1227.8 c2 = -.2699E-1 c3 = -6299800 c5 = -10469.4 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +sud EoS = 2 | H= -8626230. +MGO(2)AL2O3(2)SIO2(3)H2O(4) +G0 = -7970064 S0 = 404 V0 = 20.3 +c1 = 1436.1 c2 = -.48749E-1 c3 = -2748500 c5 = -13764 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +fsud EoS = 2 | H= -7904130. +AL2O3(2)SIO2(3)FEO(2)H2O(4) +G0 = -7268477 S0 = 462 V0 = 20.4 +c1 = 1466.3 c2 = -.47365E-1 c3 = -1182800 c5 = -14388 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +prl EoS = 2 | H= -5640620. +AL2O3(1)SIO2(4)H2O(1) +G0 = -5266608 S0 = 239.4 V0 = 12.81 +c1 = 784.5 c2 = -.42948E-1 c3 = 1251000 c5 = -8495.9 +b1 = .75E-4 b5 = -.75E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +ta EoS = 2 | H= -5897150. +MGO(3)SIO2(4)H2O(1) +G0 = -5516955 S0 = 260 V0 = 13.625 +c1 = 622.2 c3 = -6385500 c5 = -3916.3 +b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +fta EoS = 2 | H= -4803160. +SIO2(4)FEO(3)H2O(1) +G0 = -4455225 S0 = 352 V0 = 14.225 +c1 = 579.7 c2 = .39494E-1 c3 = -6459300 c5 = -3088.1 +b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +tats EoS = 2 | H= -5987760. +MGO(2)AL2O3(1)SIO2(3)H2O(1) +G0 = -5605713 S0 = 259 V0 = 13.51 +c1 = 549.5 c2 = .36324E-1 c3 = -8606600 c5 = -2515.3 +b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +kao EoS = 2 | H= -4122140. +AL2O3(1)SIO2(2)H2O(2) +G0 = -3801504 S0 = 203.7 V0 = 9.934 +c1 = 436.7 c2 = -.34295E-1 c3 = -4055900 c5 = -2699.1 +b1 = .51E-4 b5 = -.51E-3 b6 = 645000 b7 = -96.75 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +pre EoS = 2 | H= -6203140. +AL2O3(1)SIO2(3)CAO(2)H2O(1) +G0 = -5825834 S0 = 292.8 V0 = 14.026 +c1 = 724.9 c2 = -.13865E-1 c3 = -2059000 c5 = -6323.9 +b1 = .51E-4 b5 = -.51E-3 b6 = 835000 b7 = -125.25 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +chr EoS = 2 | H= -4359130. +MGO(3)SIO2(2)H2O(2) +G0 = -4031415 S0 = 221.3 V0 = 10.746 +c1 = 624.7 c2 = -.2077E-1 c3 = -1721800 c5 = -5619.4 +b1 = .47E-4 b5 = -.47E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 146364 m1 = 5.37 m2 = -88.8 +end + + +atg EoS = 2 | H= -.7142492E8 +MGO(48)SIO2(34)H2O(31) +G0 = -66132440 S0 = 3591 V0 = 175.48 +c1 = 9621 c2 = -.91183E-1 c3 = -35941600 c5 = -83034.2 +b1 = .47E-4 b5 = -.47E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 146364 m1 = 5.37 m2 = -88.8 +end + + +ab EoS = 2 | H= -3934530. +NA2O(.5)AL2O3(.5)SIO2(3) +G0 = -3711877 S0 = 210.1 V0 = 10.006 +c1 = 452 c2 = -.13364E-1 c3 = -1275900 c5 = -3953.6 +b1 = .456E-4 b5 = -.456E-3 b6 = 593000 b7 = -88.95 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +abh EoS = 2 | H= -3924770. +NA2O(.5)AL2O3(.5)SIO2(3) +G0 = -3706083 S0 = 223.4 V0 = 10.109 +c1 = 452 c2 = -.13364E-1 c3 = -1275900 c5 = -3953.6 +b1 = .456E-4 b5 = -.456E-3 b6 = 593000 b7 = -88.95 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +mic EoS = 2 | H= -3975100. +AL2O3(.5)SIO2(3)K2O(.5) +G0 = -3750217 S0 = 216 V0 = 10.892 +c1 = 448.8 c2 = -.10075E-1 c3 = -1007300 c5 = -3973.1 +b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +san EoS = 2 | H= -3964950. +AL2O3(.5)SIO2(3)K2O(.5) +G0 = -3744241 S0 = 230 V0 = 10.9 +c1 = 448.8 c2 = -.10075E-1 c3 = -1007300 c5 = -3973.1 +b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +an EoS = 2 | H= -4233420. +AL2O3(1)SIO2(2)CAO(1) +G0 = -4007795 S0 = 200 V0 = 10.079 +c1 = 371.6 c2 = .12615E-1 c3 = -4110200 c5 = -2038.4 +b1 = .238E-4 b5 = -.238E-3 b6 = 919000 b7 = -137.85 b8 = 4 +m0 = 421000 m1 = 3.48 m2 = -43 +end + + +q EoS = 2 | H= -910840. +SIO2(1) +G0 = -856424.6 S0 = 41.5 V0 = 2.2688 +c1 = 110.7 c2 = -.5189E-2 c5 = -1128.3 +b1 = .65E-5 b5 = -.65E-4 b6 = 750000 b7 = -112.5 b8 = 4 +m0 = 431250 m1 = .46 m2 = -14 +end + + +trd EoS = 2 | H= -906690. +SIO2(1) +G0 = -853646.1 S0 = 46.1 V0 = 2.7 +c1 = 97.9 c2 = -.335E-2 c3 = -636200 c5 = -774 +b1 = .5E-5 b5 = -.5E-4 b6 = 750000 b7 = -112.5 b8 = 4 +m0 = 431250 m1 = .46 m2 = -14 +end + + +crst EoS = 2 | H= -906000. +SIO2(1) +G0 = -853075.4 S0 = 46.5 V0 = 2.61 +c1 = 97.9 c2 = -.335E-2 c3 = -636200 c5 = -774 +b1 = .81E-5 b5 = -.81E-4 b6 = 600000 b7 = -90 b8 = 4 +m0 = 431250 m1 = .46 m2 = -14 +end + + +coe EoS = 2 | H= -905490. +SIO2(1) +G0 = -850865.9 S0 = 40.8 V0 = 2.064 +c1 = 96.5 c2 = -.577E-3 c3 = -444800 c5 = -798.2 +b1 = .18E-4 b5 = -.18E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 620000 m1 = 1.5 m2 = -150 +end + + | 0.59d6 1.40097 -24. 0. 0. 0. 0. 0. 0. 0. helffrich www1.gly.bris.ac.uk/~ge + +stv EoS = 2 | H= -875670. +SIO2(1) +G0 = -816186.1 S0 = 24.5 V0 = 1.4014 +c1 = 68.1 c2 = .601E-2 c3 = -1978200 c5 = -82.1 +b1 = .25E-4 b5 = -.25E-3 b6 = 3160000. b7 = -474 b8 = 4 +m0 = 2170000 m1 = 1.8 m2 = -180 +end + + | 2.26E+06 1.8 -24.0 0. 0. 0. 0. 0. 0. 0. CK '02 + +ne EoS = 2 | H= -2095070. +NA2O(.5)AL2O3(.5)SIO2(1) +G0 = -1980443 S0 = 124.4 V0 = 5.419 +c1 = 272.7 c2 = -.12398E-1 c5 = -2763.1 +b1 = .81E-4 b5 = -.81E-3 b6 = 600000 b7 = -90 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +kals EoS = 2 | H= -2121900. +AL2O3(.5)SIO2(1)K2O(.5) +G0 = -2006146 S0 = 134 V0 = 6.04 +c1 = 242 c2 = -.4482E-2 c3 = -895800 c5 = -1935.8 +b1 = .576E-4 b5 = -.576E-3 b6 = 589999.9 b7 = -88.5 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +lc EoS = 2 | H= -3029170. +AL2O3(.5)SIO2(2)K2O(.5) +G0 = -2866305 S0 = 200 V0 = 8.828 +c1 = 369.8 c2 = -.16332E-1 c3 = 684700 c5 = -3683.1 +b1 = .367E-4 b5 = -.367E-3 b6 = 630000 b7 = -94.5 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +me EoS = 2 | H= -.1384337E8 +AL2O3(3)SIO2(6)CAO(4)CO2(1) +G0 = -13105920 S0 = 752 V0 = 33.985 +c1 = 1359 c2 = .36442E-1 c3 = -8594700 c5 = -9598.2 +b1 = .316E-4 b5 = -.316E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +wrk EoS = 2 | H= -6666380. +AL2O3(1)SIO2(4)CAO(1)H2O(2) +G0 = -6220237 S0 = 375 V0 = 19.04 +c1 = 838.3 c2 = -.2146E-1 c3 = -2272000 c5 = -7292.3 +b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +lmt EoS = 2 | H= -7268410. +AL2O3(1)SIO2(4)CAO(1)H2O(4) +G0 = -6707599 S0 = 457 V0 = 20.37 +c1 = 1013.4 c2 = -.21413E-1 c3 = -2235800 c5 = -8806.7 +b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +heu EoS = 2 | H= -.105991E8 +AL2O3(1)SIO2(7)CAO(1)H2O(6) +G0 = -9762014 S0 = 669 V0 = 31.8 +c1 = 1504.8 c2 = -.33224E-1 c3 = -2959300 c5 = -13297.2 +b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +stlb EoS = 2 | H= -.1089895E8 +AL2O3(1)SIO2(7)CAO(1)H2O(7) +G0 = -10004530 S0 = 710 V0 = 32.87 +c1 = 1588.4 c2 = -.32043E-1 c3 = -3071600 c5 = -13966.9 +b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +anl EoS = 2 | H= -3309960. +NA2O(.5)AL2O3(.5)SIO2(2)H2O(1) +G0 = -3091067 S0 = 232 V0 = 9.74 +c1 = 643.5 c2 = -.16067E-1 c3 = 9302300 c5 = -9179.6 +b1 = .5E-4 b5 = -.5E-3 b6 = 400000 b7 = -60 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +lime EoS = 2 | H= -634940. +CAO(1) +G0 = -603297.3 S0 = 38.1 V0 = 1.6764 +c1 = 52.4 c2 = .3673E-2 c3 = -750700 c5 = -51 +b1 = .665E-4 b5 = -.6649999E-3 b6 = 1160000. b7 = -174 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +ru EoS = 2 | H= -944190. +TIO2(1) +G0 = -888963.7 S0 = 50.6 V0 = 1.882 +c1 = 90.4 c2 = .29E-2 c5 = -623.8 +b1 = .443E-4 b5 = -.443E-3 b6 = 2224999. b7 = -333.75 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +per EoS = 2 | H= -601590. +MGO(1) +G0 = -569276.5 S0 = 26.9 V0 = 1.125 +c1 = 60.5 c2 = .362E-3 c3 = -535800 c5 = -299.2 +b1 = .62E-4 b5 = -.62E-3 b6 = 1650000. b7 = -247.5 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +mang EoS = 2 | H= -385150. +MNO(1) +G0 = -362815.6 S0 = 59.7 V0 = 1.3221 +c1 = 59.8 c2 = .36E-2 c3 = -31400 c5 = -282.6 +b1 = .63E-4 b5 = -.63E-3 b6 = 1640000. b7 = -246 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +cor EoS = 2 | H= -1675210. +AL2O3(1) +G0 = -1581710 S0 = 50.9 V0 = 2.558 +c1 = 139.5 c2 = .589E-2 c3 = -2460600 c5 = -589.2 +b1 = .419E-4 b5 = -.419E-3 b6 = 2520000. b7 = -378 b8 = 4 +m0 = 1620000 m1 = 1.8 m2 = -190 +end + + +hem EoS = 2 | H= -825720. +FEO(2)O2(.5) +G0 = -743740.7 S0 = 87.39999 V0 = 3.0274 +c1 = 163.9 c3 = -2257200 c5 = -657.6 +b1 = .599E-4 b5 = -.599E-3 b6 = 1996000. b7 = -299.4 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +end + + +NiO EoS = 2 | H= -239440. +NIO(1) +G0 = -211272.7 S0 = 38 V0 = 1.097 +c1 = 47.7 c2 = .7824E-2 c3 = -392500 +b1 = .62E-4 b5 = -.62E-3 b6 = 1650000. b7 = -247.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +end + + +pnt EoS = 2 | H= -1359180. +TIO2(1)MNO(1) +G0 = -1280009 S0 = 104.9 V0 = 3.288 +c1 = 141.9 c2 = .3373E-2 c3 = -1940700 c5 = -407.6 +b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +end + + +geik EoS = 2 | H= -1567150. +MGO(1)TIO2(1) +G0 = -1478745 S0 = 74.60001 V0 = 3.086 +c1 = 151 c3 = -1890400 c5 = -652.2 +b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 +m0 = 1320000 m1 = 1.7 m2 = -170 +end + + +ilm EoS = 2 | H= -1231270. +TIO2(1)FEO(1) +G0 = -1154702 S0 = 108.9 V0 = 3.169 +c1 = 138.9 c2 = .5081E-2 c3 = -1288800 c5 = -463.7 +b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 +m0 = 910000 m1 = 1.7 m2 = -170 +end + +ilm_nol EoS = 2 | created from ilm for Ilm(WPH) by suppressing the Landau model +TIO2(1)FEO(1) +G0 = -1154702 S0 = 108.9 V0 = 3.169 +c1 = 138.9 c2 = .5081E-2 c3 = -1288800 c5 = -463.7 +b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 +m0 = 910000 m1 = 1.7 m2 = -170 +end + +bdy EoS = 2 | H= -1101310. +ZRO2(1) +G0 = -1043530 S0 = 50.4 V0 = 2.115 +c1 = 90.7 c3 = -813300 c5 = -438.8 +b1 = .376E-4 b5 = -.376E-3 b6 = 2224999. b7 = -333.75 b8 = 4 +m0 = 910000 m1 = 1.7 m2 = -170 +end + + +sp EoS = 2 | H= -2300740. +MGO(1)AL2O3(1) +G0 = -2176030 S0 = 81.5 V0 = 3.978 +c1 = 242.7 c2 = -.6037E-2 c3 = -2315100 c5 = -1678.1 +b1 = .431E-4 b5 = -.431E-3 b6 = 1945000. b7 = -291.75 b8 = 4 +m0 = 1080000 m1 = .5 m2 = -90 +end + + | 0.64d6 0.2 0. 0. 0. 0. 0. 0. 0. 0. => chang & barsch '73, G'? no dG/dT + +herc EoS = 2 | H= -1959200. +AL2O3(1)FEO(1) +G0 = -1843852 S0 = 107.5 V0 = 4.075 +c1 = 283.3 c2 = -.5376E-2 c3 = 609800 c5 = -2713.6 +b1 = .395E-4 b5 = -.395E-3 b6 = 2120000. b7 = -318 b8 = 4 +m0 = 840000 m1 = .4 m2 = -70 +end + + | 0.64d6 0.2 0. 0. 0. 0. 0. 0. 0. 0. => sp value, chang & barsch '73, no dG/dT + +mt EoS = 2 | H= -1115490. +FEO(3)O2(.5) +G0 = -1012288 S0 = 146.1 V0 = 4.452 +c1 = 262.5 c2 = -.7204E-2 c3 = -1926200 c5 = -1655.7 +b1 = .696E-4 b5 = -.696E-3 b6 = 1850000. b7 = -277.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +end + + +mft EoS = 2 | H= -1440650. +MGO(1)FEO(2)O2(.5) +G0 = -1329995 S0 = 126.5 V0 = 4.457 +c1 = 217.9 c2 = .355E-3 c3 = -3108000 c5 = -745.9 +b1 = .696E-4 b5 = -.696E-3 b6 = 1850000. b7 = -277.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +end + + +usp EoS = 2 | H= -1497470. +TIO2(1)FEO(2) +G0 = -1401886 S0 = 175 V0 = 4.682 +c1 = -102.6 c2 = .14252 c3 = -9144500 c5 = 5270.7 +b1 = .69E-4 b5 = -.69E-3 b6 = 1850000. b7 = -277.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +end + + +br EoS = 2 | H= -924820. +MGO(1)H2O(1) +G0 = -834158.6 S0 = 64.5 V0 = 2.463 +c1 = 158.4 c2 = -.4076E-2 c3 = -1052300 c5 = -1171.3 +b1 = .13E-3 b5 = -.13E-2 b6 = 485000 b7 = -72.75 b8 = 4 +m0 = 352000 m1 = 3.4 m2 = -105 +end + + +dsp EoS = 2 | H= -999450. +AL2O3(.5)H2O(.5) +G0 = -920768.2 S0 = 35 V0 = 1.776 +c1 = 145.1 c2 = .8709E-2 c3 = 584400 c5 = -1741.1 +b1 = .797E-4 b5 = -.797E-3 b6 = 2300000. b7 = -345 b8 = 4 +m0 = 352000 m1 = 3.4 m2 = -105 +end + + +gth EoS = 2 | H= -561660. +FEO(1)O2(.25)H2O(.5) +G0 = -490870.2 S0 = 60.4 V0 = 2.082 +c1 = 139.3 c2 = .147E-3 c3 = -212700 c5 = -1077.8 +b1 = .797E-4 b5 = -.797E-3 b6 = 2300000. b7 = -345 b8 = 4 +m0 = 352000 m1 = 3.4 m2 = -105 +end + + +cc EoS = 2 | H= -1207470. +CAO(1)CO2(1) +G0 = -1129155 S0 = 92.5 V0 = 3.689 +c1 = 140.9 c2 = .5029E-2 c3 = -950700 c5 = -858.4 +b1 = .44E-4 b5 = -.44E-3 b6 = 760000 b7 = -114 b8 = 4 +m0 = 327000 m1 = .8829 m2 = -143.88 +end + +CACO3L EoS = 2 +CAO(1)CO2(1) +G0 = -1047060 S0 = 130.505 V0 = 3.9858 +c1 = 131.156 +b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 +m0 = 327000 m1 = .8829 m2 = -143.88 +end + +MGCO3L EoS = 2 +MGO(1)CO2(1) +G0 = -947706 S0 = 131.128 V0 = 3.11738 +c1 = 99.9876 +b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + +FECO3L EoS = 2 +FEO(1)CO2(1) +G0 = -615465.807755467 S0 = 141.295014032831 V0 = 3.51057462761850 +c1 = 126.023 +b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + +arag EoS = 2 | H= -1207580. +CAO(1)CO2(1) +G0 = -1128370 S0 = 89.5 V0 = 3.415 +c1 = 192.3 c2 = -.3052E-2 c3 = 1149700 c5 = -2118.3 +b1 = .115E-3 b5 = -.115E-2 b6 = 650000 b7 = -97.5 b8 = 4 +m0 = 385000 m1 = .8829 m2 = -143.88 +end + + +mag EoS = 2 | H= -1111320. +MGO(1)CO2(1) +G0 = -1027504 S0 = 65.1 V0 = 2.803 +c1 = 186.4 c2 = -.3772E-2 c5 = -1886.2 +b1 = .648E-4 b5 = -.648E-3 b6 = 1460000. b7 = -219 b8 = 4 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + + +sid EoS = 2 | H= -761450. +FEO(1)CO2(1) +G0 = -688158.8 S0 = 95 V0 = 2.938 +c1 = 168.4 c5 = -1483.6 +b1 = .11E-3 b5 = -.11E-2 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + + +rhc EoS = 2 | H= -891090. +MNO(1)CO2(1) +G0 = -817283 S0 = 98 V0 = 3.107 +c1 = 169.5 c5 = -1534.3 +b1 = .65E-4 b5 = -.65E-3 b6 = 800000 b7 = -120 b8 = 4 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + + +dol EoS = 2 | H= -2324460. +MGO(1)CAO(1)CO2(2) +G0 = -2161852 S0 = 156 V0 = 6.434 +c1 = 358.9 c2 = -.4905E-2 c5 = -3456.2 +b1 = .635E-4 b5 = -.6350001E-3 b6 = 900000 b7 = -135 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +ank EoS = 2 | H= -1971300. +CAO(1)FEO(1)CO2(2) +G0 = -1819545 S0 = 187 V0 = 6.606 +c1 = 341 c2 = -.1161E-2 c5 = -3054.8 +b1 = .635E-4 b5 = -.6350001E-3 b6 = 900000 b7 = -135 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +syv EoS = 2 | H= -436500. +K2O(.5)CL2(.5)O2(-.25) +G0 = -408605.5 S0 = 82.6 V0 = 3.752 +c1 = 46.2 c2 = .1797E-1 +b1 = .247E-3 b5 = -.247E-2 b6 = 170000 b7 = -25.5 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +hlt EoS = 2 | H= -411300. +NA2O(.5)CL2(.5)O2(-.25) +G0 = -384264.2 S0 = 72.1 V0 = 2.702 +c1 = 45.2 c2 = .1797E-1 +b1 = .269E-3 b5 = -.269E-2 b6 = 240000 b7 = -36 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +iron EoS = 2 | H= 0. +FEO(1)O2(-.5) +G0 = -11.9257 S0 = 27.32 V0 = .7092 +c1 = 46.2 c2 = .5158E-2 c3 = 723100 c5 = -556.2 +b1 = .746E-4 b5 = -.746E-3 b6 = 1680000. b7 = -252 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +Ni EoS = 2 | H= 0. +NIO(1)O2(-.5) +G0 = 1.121429 S0 = 29.87 V0 = .6588 +c1 = 49.8 c3 = 585900 c5 = -533.9 +b1 = .886E-4 b5 = -.886E-3 b6 = 1870000. b7 = -280.5 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +gph EoS = 2 | H= 0. +O2(-1)CO2(1) +G0 = -32.79654 S0 = 5.85 V0 = .5298 +c1 = 51 c2 = -.4428E-2 c3 = 488600 c5 = -805.5 +b1 = .484E-4 b5 = -.484E-3 b6 = 390000 b7 = -58.5 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +diam EoS = 2 | H= 2100. +O2(-1)CO2(1) +G0 = 3125.636 S0 = 2.3 V0 = .3417 +c1 = 24.3 c2 = .6272E-2 c3 = -377400 c5 = -273.4 +b1 = .165E-4 b5 = -.165E-3 b6 = 5800000. b7 = -870 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +H2O EoS = 101 | H= -241810. +H2O(1) +G0 = -228542.3 S0 = 188.8 +c1 = 40.1 c2 = .8656001E-2 c3 = 487500 c5 = -251.2 +m0 = .1E-15 +end + + +CO2 EoS = 102 | H= -393510. +CO2(1) +G0 = -394332.9 S0 = 213.7 +c1 = 87.8 c2 = -.2644E-2 c3 = 706400 c5 = -998.9 +m0 = .1E-15 +end + + +CO EoS = 103 | H= -110530. +O2(-.5)CO2(1) +G0 = -137163.7 S0 = 197.67 +c1 = 45.7 c2 = -.97E-4 c3 = 662700 c5 = -414.7 +m0 = .1E-15 +end + + +CH4 EoS = 104 | H= -74810. +O2(-2)H2O(2)CO2(1) +G0 = -50695.63 S0 = 186.26 +c1 = 150.1 c2 = .2062E-2 c3 = 3427700 c5 = -2650.4 +m0 = .1E-15 +end + + +O2 EoS = 1 | H= 0. +O2(1) +S0 = 205.2 +c1 = 48.3 c2 = -.691E-3 c3 = 499200 c5 = -420.7 +m0 = .1E-15 +end + + +H2 EoS = 105 | H= 0. +O2(-.5)H2O(1) +G0 = -.4549408E-2 S0 = 130.7 +c1 = 23.3 c2 = .4627E-2 c5 = 76.3 +m0 = .1E-15 +end + + +syvL EoS = 2 | H= -416520. +K2O(.5)CL2(.5)O2(-.25) +G0 = -392412 S0 = 95.3 V0 = 3.857 +c1 = 66.9 +b1 = .5E-3 b5 = -.5E-2 b6 = 59000 b7 = -8.85 b8 = 4 +m0 = .1E-15 +end + + +hltL EoS = 2 | H= -393450. +NA2O(.5)CL2(.5)O2(-.25) +G0 = -368680.2 S0 = 79.7 V0 = 2.965 +c1 = 72 c2 = -.3223E-2 +b1 = .5E-3 b5 = -.5E-2 b6 = 66000.01 b7 = -9.9 b8 = 4 +m0 = .1E-15 +end + + +foL EoS = 2 | H= -2225200. +MGO(2)SIO2(1) +G0 = -2061346 S0 = -55 V0 = 4.243 +c1 = 267.9 +b1 = .145E-3 b5 = -.145E-2 b6 = 730000 b7 = -109.5 b8 = 4 +m0 = .1E-15 +end + + +faL EoS = 2 | H= -1458790. +SIO2(1)FEO(2) +G0 = -1345114 S0 = 102.5 V0 = 4.695 +c1 = 239.7 +b1 = .169E-3 b5 = -.169E-2 b6 = 410000 b7 = -61.5 b8 = 4 +m0 = .1E-15 +end + + +silL EoS = 2 | H= -2583280. +AL2O3(1)SIO2(1) +G0 = -2419443 S0 = 39 V0 = 6.419 +c1 = 237.6 +b1 = .1E-4 b5 = -.1E-3 b6 = 300000.1 b7 = -45 b8 = 4 +m0 = .1E-15 +end + + +anL EoS = 2 | H= -4257680. +AL2O3(1)SIO2(2)CAO(1) +G0 = -3987929 S0 = 52 V0 = 10.206 +c1 = 417.5 +b1 = .49E-4 b5 = -.49E-3 b6 = 200000 b7 = -30 b8 = 4 +m0 = .1E-15 +end + + +h2oL EoS = 2 | H= -296060. +H2O(1) +G0 = -240067.4 S0 = 45.5 V0 = 1.414 +c1 = 80 +b1 = .1079E-2 b5 = -.1079E-1 b6 = 40000 b7 = -6 b8 = 4 +m0 = .1E-15 +end + + +enL EoS = 2 | H= -3091500. +MGO(2)SIO2(2) +G0 = -2876659 S0 = -2 V0 = 6.9 +c1 = 354.9 +b1 = .129E-3 b5 = -.129E-2 b6 = 260000 b7 = -39 b8 = 4 +m0 = .1E-15 +end + + +kspL EoS = 2 | H= -3992580. +AL2O3(.5)SIO2(3)K2O(.5) +G0 = -3741907 S0 = 129.5 V0 = 11.468 +c1 = 367.3 +b1 = .6E-4 b5 = -.6E-3 b6 = 260000 b7 = -39 b8 = 4 +m0 = .1E-15 +end + + +qL EoS = 2 | H= -920860. +SIO2(1) +G0 = -858990.9 S0 = 16.5 V0 = 2.64 +c1 = 82.5 +b1 = -.5E-5 b5 = .5E-4 b6 = 470000 b7 = -70.5 b8 = 4 +m0 = .1E-15 +end + + +diL EoS = 2 | H= -3207640. +MGO(1)SIO2(2)CAO(1) +G0 = -2997823 S0 = 23.8 V0 = 7.34 +c1 = 345.3 +b1 = .129E-3 b5 = -.129E-2 b6 = 300000.1 b7 = -45 b8 = 4 +m0 = .1E-15 +end + + +abL EoS = 2 | H= -3934330. +NA2O(.5)AL2O3(.5)SIO2(3) +G0 = -3692268 S0 = 145 V0 = 10.71 +c1 = 358.5 +b1 = .45E-4 b5 = -.45E-3 b6 = 390000 b7 = -58.5 b8 = 4 +m0 = .1E-15 +end + + +kal3o EoS = 1 +AL2O3(1.5)K2O(.5) +G0 = 100 V0 = .1E-3 +m0 = .1E-15 +end + + +kalo2 EoS = 1 +AL2O3(.5)K2O(.5) +G0 = 100 V0 = .1E-3 +m0 = .1E-15 +end + + +k2o EoS = 1 +K2O(1) +G0 = 100 V0 = .1E-3 +m0 = .1E-15 +end + + +na2o EoS = 1 +NA2O(1) +G0 = 100 V0 = .1E-3 +m0 = .1E-15 +end + + +qGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.555755e6 + | modified 5/16/2012 from -3383116. to match 1 bar liquidus at 1999 K +SIO2(4) +G0 = -3363173.2 S0 = 107.93 V0 = 10.76 +c1 = 330.4 +b2 = -.756E-4 b3 = .52E-7 b8 = -5 +m0 = .1E-15 +end + + +coGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.307937e6 + | modified 5/16/2012 from -3034014. to match 1 bar liquidus at 2320 K +AL2O3(2) +G0 = -3135674.4 S0 = -44.57 V0 = 7.422 +c1 = 340.6 +b1 = .524E-3 b2 = -.452E-4 b3 = .54E-7 b8 = -5 +m0 = .1E-15 +end + +faGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -1.465621e6 + | modified 5/16/2012 from -1336321. to match fa 1 bar liquidus at 1490 K +SIO2(1)FEO(2) +G0 = -1339255. S0 = 106.41 V0 = 5.42 +c1 = 240.2 +b1 = .584E-3 b2 = -.279E-4 b3 = -.23E-7 b8 = -5 +m0 = .1E-15 +end + + +foGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -2.166508e6 + | modified 5/16/2012 from -2059270. to match fo 1 bar liquidus at 2163 K +MGO(2)SIO2(1) +G0 = -2039445. S0 = -47.34 V0 = 4.98 +c1 = 271 +b1 = .524E-3 b2 = -.135E-4 b3 = -.13E-7 b8 = -5 +m0 = .1E-15 +end + + +woGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.276717e6 + | modified 5/16/2012 from -3108527. to match 1 bar liquidus at 1817 K +SIO2(2)CAO(2) +G0 = -3117049.6 S0 = 20.31 V0 = 8.694 +c1 = 344.8 +b1 = .584E-3 b2 = -.31E-4 b3 = -.32E-7 b8 = -5 +m0 = .1E-15 +end + + +nasGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -8.00742e5 +NA2O(.5)SIO2(.5) +G0 = -739767.9 S0 = 50.01 V0 = 2.784 +c1 = 90.1 +b1 = .371E-3 b2 = -.215E-4 b3 = -.265E-7 b8 = -5 +m0 = .1E-15 +end + + +kalGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -2.127829e6 + | modified 5/16/2012 from -2014274. to match fo 1 bar liquidus at 2023 K +AL2O3(.5)SIO2(1)K2O(.5) +G0 = -2019205.3 S0 = 49.59 V0 = 6.8375 +c1 = 217 +b1 = .7265E-3 b2 = -.64E-4 b3 = -.46E-7 b8 = -5 +m0 = .1E-15 +end + + +h2oGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) 6.64e2 +H2O(1) +G0 = 67460.3 S0 = 9.22 V0 = 2.775 +b1 = .1086E-2 b2 = -.6E-4 b8 = -3.5 +m0 = .1E-15 +end + + +Si EoS = 2 | Silicon metal, not from HP data base, JADC 1/2010 +SIO2(1)O2(-1) +S0 = 18.82 V0 = 1.21 +c1 = 36.12 c2 = -.398E-3 c3 = .8987E-2 c5 = -285.3 +b1 = .9E-5 b5 = -.9E-4 b6 = 933470.1 b7 = -146 b8 = 4 +m0 = .1E-15 +end + + +SiC EoS = 2 | Silicon Carbide, not from HP data base, JADC 1/2010 +SIO2(1)O2(-2)CO2(1) +G0 = -69139 S0 = 16.485 V0 = 2.1652 +c1 = 64.21 c2 = .3308E-2 c3 = .1991E-1 c5 = -631.7 +b1 = .831E-5 b5 = -.831E-4 b6 = 2139822. b7 = -336 b8 = 4 +m0 = .1E-15 +end + + +fpum EoS = 2 | ferro-pumpellyite from Massonne & Willner, EJM, 2008 +AL2O3(2.5)SIO2(6)CAO(4)FEO(1)H2O(3.5) +G0 = -13099500 S0 = 654 V0 = 29.72 +c1 = 1568.5 c3 = -26900000 c5 = -10207.2 c7 = .3560562E10 +b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +ffpu EoS = 2 | ferro-pumpellyite from Massonne & Willner, EJM, 2008 +AL2O3(2)SIO2(6)CAO(4)FEO(2)O2(.25)H2O(3.5) +G0 = -12672500 S0 = 687 V0 = 30.1 +c1 = 1574.92 c3 = -24553960 c5 = -10268.96 c7 = .3154003E10 +b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +acti EoS = 2 | actinolite from Massonne & Willner, EJM, 2008 +MGO(3)SIO2(8)CAO(2)FEO(2)H2O(1) +G0 = -10903000 S0 = 614 V0 = 27.67 +c1 = 1258.028 c3 = -24442220 c5 = -7489.36 c7 = .3162433E10 +b1 = .534E-4 b5 = -.534E-3 b6 = 761253.7 b7 = -114 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +mrie EoS = 2 | magnesio-riebeckite from Massonne & Willner, EJM, 2008 +NA2O(1)MGO(3)SIO2(8)FEO(2)O2(.5)H2O(1) +G0 = -10370000 S0 = 602 V0 = 27.13 +c1 = 1246.525 c3 = -29546270 c5 = -6823.08 c7 = .3998917E10 +b1 = .534E-4 b5 = -.534E-3 b6 = 761253.7 b7 = -114 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +stlp EoS = 2 | stilpnomelane from Massonne & Willner, EJM, 2008 +AL2O3(2.5)SIO2(67)K2O(2.5)FEO(48)H2O(60) +G0 = -91150000 S0 = 7364 V0 = 303.7 +c1 = 15936.51 c3 = -181141800 c5 = -124844 c7 = .2860103E11 +b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +mstl EoS = 2 | magnesio-stilpnomelane from Massonne & Willner, EJM, 2008 +MGO(48)AL2O3(2.5)SIO2(67)K2O(2.5)H2O(60) +G0 = -107600000 S0 = 5911 V0 = 296.5 +c1 = 15032.19 c3 = -248561600 c5 = -104513 c7 = .3374243E11 +b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +mnsp EoS = 2 | manganese-stilpnomelane from Massonne & Willner, EJM, 2008 +AL2O3(2.5)SIO2(67)K2O(2.5)MNO(48)H2O(60) +G0 = -97200000 S0 = 7642 V0 = 313.3 +c1 = 12238.78 c3 = -181141800 c5 = -96778 c7 = .2833413E11 +b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +kcym EoS = 2 | potassium whatever from Massonne & Willner, EJM, 2008 +AL2O3(.5)SIO2(3)K2O(.5)H2O(1) +G0 = -3966800 S0 = 278.6 V0 = 11.459 +c1 = 481.225 c3 = -9931330 c5 = -2980.73 c7 = 1416000000 +b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +|Fe-BCC EoS = 600 | Komabayashi & Fei JGR 2010 Special EoS +|FEO(1)O2(-.5) +|0 = -6.5 V0 = .709 +|c1 = 1400 c2 = 124.06 c3 = -25.5143 c4 = -.439752E-2 c5 = -.58927E-7 c6 = 77359 +|b1 = .262E-4 b2 = .18E-7 b6 = 1640000 b8 = -5.29 +|m0 = 454000 m1 = .97133 m2 = -68 +|end + + +|Fe-FCC EoS = 601 | Komabayashi & Fei JGR 2010 Special EoS +|FEO(1)O2(-.5) +|S0 = -6.5 V0 = .6835 +|c1 = 16300.92 c2 = 381.4716 c3 = -52.2754 c4 = .177578E-3 c6 = -395355.4 +|b1 = .64E-4 b6 = 1653000 b8 = -5.5 +|m0 = 454000 m1 = .97133 m2 = -68 +|end + + +|Fe-HCP EoS = 602 | Komabayashi & Fei JGR 2010 Special EoS (dummy alpha & delta) +|FEO(1)O2(-.5) +|S0 = -4.97 V0 = .6765 +|c1 = 14405.92 c2 = 384.8716 c3 = -52.2754 c4 = .177578E-3 c6 = -395355.4 +|b1 = .64E-4 b6 = 16500000 b8 = -4.97 +|m0 = 454000 m1 = .97133 m2 = -68 +|end + + +|Fe-Liq EoS = 603 | Komabayashi & Fei JGR 2010 Special EoS +|FEO(1)O2(-.5) +|S0 = -5.22 V0 = .6921 +|c1 = -9007.34 c2 = 290.2987 c3 = -46 +|b1 = .92E-4 b6 = 12400000 b8 = -5.77 +|m0 = 454000 m1 = .97133 m2 = -68 +|end + + +skiag EoS = 2 | Malaspina et al., 2009. Skiagite garnet +SIO2(3)FEO(5)O2(.5) +G0 = -4072.02e3 S0 = 369.871 V0 = 12.135 +c1 = 870.4 c2 = -.14476 c3 = -400450 c4 = .43207E-4 c5 = -8652.6 +b1 = .2336E-4 b2 = .70286E-8 b4 = -.295 b6 = 1574000 b8 = 6.7 +end + +tiGL EoS = 3 | PMELT liquid endmember, G/S adjusted to match 1840 K 1 bar fusion for H&P rutile +TIO2(1) +G0 = -867802 S0 = 13.0582 V0 = 2.316 +c1 = 109.2 +b1 = .7246E-3 b2 = -.231E-4 b8 = -5 +m0 = .1E-15 +end + +hemGL EoS = 3 | PMELT liquid endmember, G/S adjusted to match 1895 K 1 bar fusion for H&P hematite +FEO(2)O2(.5) +G0 = -745636 S0 = -39.99 V0 = 4.213 +c1 = 240.9 +b1 = .909E-3 b2 = -.6325E-5 b8 = -5 +m0 = .1E-15 +end + +sud_dqf EoS = 2 | H= -8647122. +MGO(2)AL2O3(2)SIO2(3)H2O(4) +G0 = -7995205 S0 = 417.39 V0 = 20.3 +c1 = 1104.9 c2 = .11217E-1 c3 = -6811700 c5 = -10110.5 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + | EoS 610-633 yields HSC convention apparent Gibbs energies + | it is corrected here to GSC by adding G0 = 298*sum(S_elements) + +|Fe-BCC EoS = 610 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .705 +|b1 = .27919E-4 b6 = 1700000 b8 = 6.2 +|end + + +|Si-BCC EoS = 611 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .93 +|b1 = .608E-5 b6 = 710000 b8 = 4 +|end + + +|Fe-FCC EoS = 612 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .6826 +|b1 = .5797E-4 b5 = -.5797E-3 b6 = 1400000 b8 = 8 +|end + + +|Si-FCC EoS = 613 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .896 +|b1 = .608E-5 b6 = 707000 b8 = 4 +|end + + +|Fe_LIQ EoS = 614 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .706 +|b1 = .512E-4 b5 = -.512E-3 b6 = 1400000 b8 = 5.8 +|end + + +|Si_LIQ EoS = 615 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .951 +|b1 = .12067E-3 b5 = -.12067E-2 b6 = 660000 b8 = 4 +|end + + +|fe2si EoS = 616 +|SIO2(.3333333)FEO(.6666667)O2(-.6666667) +|G0 = 7292. +|end + + +|fe5si3 EoS = 617 +|SIO2(.375)FEO(.625)O2(-.6875) +|G0 = 7187. +|end + + +|fesi EoS = 618 +|SIO2(.5)FEO(.5)O2(-.75) +|G0 = 6871 +|V0 = .6745 +|b1 = .485E-4 b6 = 1870000 b8 = 5.2 +|end + + +|fesi2 EoS = 619 +|SIO2(.6666667)FEO(.3333333)O2(-.8333333) +|G0 = 6450 +|end + + +|fe3si7 EoS = 620 +|SIO2(.7)FEO(.3)O2(-.85) +|G0 = 6366. +|end + + +|Si-diam EoS = 621 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = 1.2 +|b1 = .608069E-5 b5 = -.608069E-4 b6 = 1000000 b8 = 4 +|end + + +|FeC-BCC EoS = 622 +|FEO(1)CO2(3)O2(-3.5) +|G0 = 13268. +|V0 = .72 +|b6 = 1700000 b8 = 6.2 +|end + + +|SiC-BCC EoS = 623 +|SIO2(1)CO2(3)O2(-4) +|G0 = 10742. +|V0 = .93 +|b6 = 710000 b8 = 4 +|end + + +|FeC-FCC EoS = 624 +|FEO(1)CO2(1)O2(-1.5) +|G0 = 13268. +|V0 = .726 +|b6 = 1400000 b8 = 8 +|end + + +|SiC-FCC EoS = 625 +|SIO2(1)CO2(1)O2(-2) +|G0 = 10742. +|V0 = .896 +|b6 = 707000 b8 = 4 +|end + + +|C_LIQ EoS = 626 +|CO2(1)O2(-1) +|G0 = 1711. +|V0 = .778 +|b1 = .544E-3 b5 = -.544E-2 b6 = 100000 b8 = 4 +|end + + +|GPH EoS = 627 +|CO2(1)O2(-1) +|G0 = 1711. +|V0 = .5298 +|b1 = .484E-4 b5 = -.484E-3 b6 = 390000 b8 = 4 +|end + + +|SiC-lac EoS = 628 +|SIO2(1)CO2(1)O2(-2) +|G0 = 10742. +|V0 = 1.247 +|b1 = .104105E-4 b5 = -.104105E-3 b6 = 2200000 b8 = 4 +|end + + +|Fe-CBCC EoS = 629 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .6677 +|b1 = .5678E-4 b6 = 1700000 b8 = 5.5 +|end + + +|Si-CBCC EoS = 630 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .9 +|b1 = .608E-5 b6 = 700000 b8 = 4 +|end + + +|FeC-CBCC EoS = 631 +|FEO(1)CO2(1)O2(-1.5) +|G0 = 13268. +|end + + +|SiC-CBCC EoS = 632 +|SIO2(1)CO2(1)O2(-2) +|G0 = 10742. +|end + + +|CEM EoS = 633 +|FEO(3)CO2(1)O2(-2.5) +|G0 = 7091. +|V0 = 2.323 +|b1 = .97E-4 b5 = -.97E-3 b6 = 1740000 b8 = 4.8 +|end + + +|Fe-HCP EoS = 634 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .6677 +|b1 = .5678E-4 b6 = 1700000 b8 = 5.5 +|end + + +|Si-HCP EoS = 635 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .9 +|b1 = .608E-5 b6 = 700000 b8 = 4 +|end + + +|FeC-HCP EoS = 636 +|FEO(1)CO2(.5)O2(-1) +|G0 = 13268. +|V0 = .6677 +|b1 = .5678E-4 b5 = -.5678E-3 b6 = 1700000 b8 = 5.5 +|end + + +|SiC-HCP EoS = 637 +|SIO2(1)CO2(.5)O2(-1.5) +|G0 = 10742. +|V0 = .9 +|b1 = .608E-5 b5 = -.608E-4 b6 = 700000 b8 = 4 +|end + + +|FeSiC EoS = 638 +|SIO2(.1818)FEO(.7273)CO2(.0909)O2(-.63635) +|G0 = 7091. +|end + + +|Cdiam EoS = 639 +|CO2(1)O2(-1) +|G0 = 1711. +|V0 = .342 +|b1 = .54E-5 b5 = -.54E-4 b6 = 4420000 b8 = 4 +|end diff --git a/ref_database/Perple_X/hp02ver_raw.dat b/ref_database/Perple_X/hp02ver_raw.dat new file mode 100755 index 00000000..41f5ee68 --- /dev/null +++ b/ref_database/Perple_X/hp02ver_raw.dat @@ -0,0 +1,2565 @@ + + | for documentation of Perple_X thermodynamic data file structure and content refer to: + + | www.perplex.ethz.ch/perplex_thermodynamic_data_file.html + + | comments are indicated by the | character. + | check for warnings at the end of the header section. + +Holland & Powell '02 + Connolly & Kerrick '02 shear moduli |<= data base title + +begin_standard_variables |<= name (<9 characters), reference value, tolerance +P(bar) 1.00 0.1E-3 +T(K) 298.15 0.1E-4 +Y(CO2) 0.00 0.1E-6 +mu(C1) 0.00 0.1E-2 +mu(C2) 0.00 0.1E-2 +end_standard_variables + +tolerance -.1E-2 |<= DTOL for unconstrained minimization, energy units + +begin_components |<= name (<5 characters), molar weight (g) +NA2O 61.9790 +MGO 40.3040 +AL2O3 101.9610 +SIO2 60.0840 +K2O 94.1960 +CAO 56.0770 +TIO2 79.8660 +MNO 70.9370 +FEO 71.8440 +NIO 74.6930 +ZRO2 123.2200 +CL2 70.9060 +O2 31.9990 +H2O 18.0150 +CO2 44.0100 +end_components + +begin_special_components +H2O +CO2 +end_special_components + + +begin_makes + | the make definitions segment of the thermodynamic + | data file is preceded by the "begin_makes" keyword, + | and terminated by the "end_makes" keyword. Within + | this segment comments must be preceded by a "|" + | character. + + | the make definitions define new thermodynamic entities + | (e.g., fO2 buffers, endmembers etc) as a linear combination of + | the "real" entities in the thermodynamic file. the definition + | includes a "DQF" correction that is used to increment the + | G of the linearly combined G's as a function of pressure and + | temperature, i.e., the total G computed for a made entity is + | the G of the right-hand-side of the make reaction + Gdqf. + + | the format assumes data on one line of less than 240 characters, + | the expected format is + + | name = num_1 * name_1 + num_2 * name_2 ....+ num_int * name_int + | dnum_1 dnum_2 dnum_3 + + | where i num_j is a number or fraction (i.e., two numbers separated + | by a '/') and name_j are the names of the j existing entities. + | and the dqf correction to the entity 'name' is + | Gdqf(J/mol) = dnum_1 + T[K]*dnum_2 + P[bar]*dnum_3 + + | made entities are excluded from calculations in vertex if they + | are included in the excluded phase list in the computational option + | file (e.g., "in"); however, real entities to the right of the equals + | sign in a make definition are not effected by the excluded phase list. + | for example, if qL (liquid silica) is excluded, the make defintion + | q8L = 4 qL + | will function, but qL will not be considered as a possible phase in + | the vertex calculation. + + | kyco silica buffer + | kyco = 1 ky - 1 cor + | 0 0 0 + + | sphene + cc + ru + q CO2 buffer + | tcrq = 1 cc + 1 ru + 1 q - 1 sph + | 0. 0. 0. + + | Ti phengite endmember for Auzanneau et al. (CMP 159:1-24, 2010) mica model + | Gdqf corrected from -482876. to -13469.8 J/mol, D. Dolejs, Mar 6, 2010. + | tip = 1 fcel + 1 geik - 1/2 fs + | -13469.8 -14.694 .84 + + | mthm = 6 hem - 4 mt | mthm O2 buffer + | 0 0 0 + + | qfm = 2 mt + 3 q -3 fa | qfm O2 buffer + | 0 0 0 + + | qfm = 2 mt +3 q -3 fa - 1 O2 | qfm fo2 for output with frendly + | 0 0 0 + + | cco = -1 O2 - 1 gph + 1 CO2 | cco fo2 for output with frendly + | 0 0 0 + + + |emog = -1 fo - 2 gph + 1 mag + 1/2 en | EMOG O2 buffer + |0 0 0 + + |ffm = -6 fa + 3 fs + 2 mt | ffm O2 buffer + |0 0 0 + + |fff = 2 fa - 2 iron - 1 fs | iron fa fs O2 buffer + |0 0 0 + + | Mg-uelvospinel for Sp(WPC), this model pushed the + | equipartition nonsense beyond the pale. JADC, 8/14/20. +musp = 1 usp + 2 sp - 2 herc +DQF = 0 + +tbi = 1 phl - 1 fo + 1 ru + 1 q | Ti-biotite endmember for TiBio(HP) model + 45e3 0 0 + + | tbi1 = 1 phl - 1 br + 1 ru | Ti-biotite endmember for TiBio(WPH) model + | 78e3 0 0 | L Tajcamanova, 5/11/2006. + + + + | fbi = 1 east - 1/2 cor + 1/2 hem | Fe3+-biotite endmember for TiBio(WPH) model, definition corrected for + | | presumed typo in the WPH (JMG, 2007) paper by L Tajcamanova, 5/11/2007. + | 13.45e3 0 0 | fbi = 1 east - 1/2 cor + 1 hem, 8/10/2007, L Tajcamanova + + + | Fe endmembers for ultramafic mineral solution + | models, based on the talc Fe-Mg exchange. + +fbr = 1 br - 1/3 ta + 1/3 fta +0 0 0 + +fchum = 1 chum - 3 ta + 3 fta +0 0 0 + +fphA = 1 phA - 7/3 ta + 7/3 fta +0 0 0 + +fper = 1 per - 1/3 ta + 1/3 fta +0 0 0 + +fatg = 1 atg - 16 ta + 16 fta +0 0 0 + +atgts = 4 clin + 9/17 atg - 24/17 br | Tshermaks antigorite for Atg(PN) model (Padrn-Navarta et al., 2013, Lithos) +-2e3 46.1 0 + +| ettore's makes for oCcM(EF): +odo = 1/2 mag 1/2 cc +-1000. 0 0 +oank = 1/4 sid 1/2 cc 1/4 mag +-750 0 0 + + +| odo = 1/2 mag + 1/2 cc | ordered dolmite species for H&P dolomite model +| -13.5d3 0 0 + | endmembers for the melt(HP) model, the dqf corrections + | made in the solution model could be applied here, but + | should not be done in both the thermodynamic data file + | and the solution model. The small dqf corrections here + | are made to avoid degeneracy between sil8L and silL etc. + | These may not be necessary, and are definitely superfluous + | if silL, foL and faL are excluded in calculations with + | vertex. + +sil8L = 8/5 silL | sil8L is dqf corrected in the melt(HP) solution model +-20 0 0 + +fo8L = 2 foL | fa8L is dqf corrected in the melt(HP) solution model +-20 0 0 + +fa8L = 2 faL | fa8L is dqf corrected in the melt(HP) solution model +-20 0 0 + +q8L = 4 qL | q8L has no dqf correction +-20 0 0 + + | endmembers for Green et al (2007) omph model, ds5 databases +acm_dqf = 1 acm + DQF(J/mol) = -4000 + | endmembers for the Diener et al. (JMG, 2007) amphibole models +mrb = 1 gl - 2 jd +2 acm | magnesioriebekite, stoichiometry corrected 3/30/08 JADC + DQF(J/mol) = 8d3 +ts_dqf = 1 ts | tschermakite + DQF(J/mol) = 10000 +parg_dqf = 1 parg | pargasite, Corrected from 10 kJ, 10/14/11, JADC + DQF(J/mol) = 15000 +gl_dqf = 1 gl | glaucophane, Corrected from 15 kJ, 10/14/11, MJC + DQF(J/mol) = 3000 +mpa = 1 parg -1 tr +1 anth | ortho-pargasite, stoichiometry corrected 3/30/08 JADC + DQF(J/mol) = 27d3 +ged_dqf = 1 ged | gedrite + DQF(J/mol) = 22000 +ogl_dqf = 1 gl | ortho-glaucophane + DQF(J/mol) = 15000 +fanth_dq = 1 fanth | ferro-anthophyllite + DQF(J/mol) = 7000 +omrb_dqf = 1 gl -2 jd +2 acm | ortho-magnesio riebekite (mrb dqf + 25000 J/mol), stoichiometry corrected 3/30/08 JADC + DQF(J/mol) = 33000 +cumm_dqf = 1 cumm + DQF(J/mol) = -6400 +grun_dqf = 1 grun + DQF(J/mol) = -5000 + + | make definition for coma of the unpublished + | thermocalc scapolite model +coma = 3 ab + 1 cc +25000. 0. 0. + | titano-clinohumite to fit weiss experiments. JADC, 2/08. + | tichum = 4 fo + 1/2 br + 1/2 ru + | -33581. 32. 0. + +tbit = 1 phl - 1 br + 1 ru |Ti-Fe3+ Biotite after Tajcmanova et al. (2009) +84e3 -11.5 0 |Model entered by Lucie Tajcmanova, September, 2008. + +fbit = 1 east - 1/2 cor + 1/2 hem |Ti-Fe3+ Biotite after Tajcmanova et al. (2009) +6e3 0 0 + + | Make definitions for the Smye et al (JMG, 2011, 28:753-768) + | models for Mica, Carpholite and Chloritoid, to use these + | make definitions delete the leading "|" comment characters: +ocar = 1 fcar + 1/2 hem - 1/2 cor + 45d3 0 0 +mncar = 1 mcar + 1 mang - 1 per | corrected from 1 mcar + 1 mang - 1/2 cor, G Hoschek, 10/24/11. + 30d3 0 0 +octd = 1 fctd + 1/4 hem - 1/4 cor + 125d2 0 0 +fmu = 1 mu + 1/2 hem - 1/2 cor + 30d3 0 0 | corrected from -30 kJ/mol, G Hoschek, 10/24/11. +ma_dqf = 1 ma + 3d3 0 0 + | Make definition for the White et al (JMG, 2005) garnet, Gt(WPPH), JADC, 10/24/11. +kho = 1 py - 1 gr + 1 andr + 40d3 0 0 + | Make definitions for the White et al (JMG, 2000) ilmenite, Ilm(WHP), JADC, 10/29/11. + | Corrected coeffiecients for TC un-landau, formerly, the TC DQF was used without + | modification. NOTE: the ilm and ilm_nol endmembers must be excluded from calculations + | with the Ilm(WPH) model and the ilm_nol, oilm and dilm must be excluded from calculations + | without the Ilm(WPH) model. JADC, 6/19/13. +dilm = 1 ilm_nol + | 1993 -2.1 0 => the TC DQF coeffecients, the values below are + | oilm + {DH,R*ln(4),0} + 15789.27763 -12.19977769 .1836386612d-1 + | made definitions for Sapphirine, O/D non-ideal, Taylor-Jones & Powell + | JMG 2010, 28:615-633. JADC, 6/26/2013. +| ospr = 1 spr4 - 1 jd + 1 acm +| 5d3 0 0 + | Make definitions for Kelsey & Powell (JMG, 2011) Zr melting relations. JADC, 2/6/12 +zr8L = 2 zrc | Zr-melt endmember + 69e3 0 0 + +zrg = 1 gr + 3 zrc - 6 q | Zr garnet endmember + 96e3 0.165e3 2.7 + +zrru = 1 bdy | Zr rutile endmember + 52.84e3 -0.01829e3 -0.074 + +mots = 1 mgts - 1/2 cor + 1/2 hem | ferric opx endmember MgFe3+AlSiO6 for Opx(HP) + 22d3 0 0 + +esn = 1 cats - 1/2 cor + 1/2 hem | essenite, ferric cpx endmember CaFe3+AlSiO6 for Cpx(HP) + 22d3 0 0 + +end_makes + +th pdata produced at 16.35 on Wed 13 Feb,2002 (with sigma fit = 1.089) + +The Thermocalc data base includes data for ionic aqueous species, this data can be used in +Perple_X but was not included to conserve space. To create a data base containing +this data run the program HPTOVER and add the electron component. + + JADC Mar 9, 2002. + +The Holland & Powell data base reproduced here has been augmented by shear moduli +with sources as specified in Connolly & Kerrick EPSL '02. + + JADC Mar 9, 2004. + +see comments in hp96ver.dat for additional information on changes from the +earlier hp94ver.dat and hp90ver.dat files. + +comments can be written in the data file between entries, provided the first +character of comment card is left blank. + +WARNINGS: 1) The Holland & Powell thermodynamic data herein has been augmented + by data for the Ghiorso et al. (2002, G3) pMELTS model. These data + are not necessarily consistent and results obtained using the mixed + data sources should be viewed with caution. The Ghirso et al data + consists of the following melt (liquid) endmembers: + + Name Composition + + qGL Si4O8 modified 5/16/2012, see entry + coGL Al4O6 modified 5/16/2012, see entry + faGL Fe2SiO4 modified 5/16/2012, see entry + foGL Mg2SiO4 modified 5/16/2012, see entry + woGL Ca2Si2O6 modified 5/16/2012, see entry + nasGL NaSi1/2O3/2 + kalGL KAlSiO4 modified 5/16/2012, see entry + h2oGL H2O + tiGl TiO2 + +Notation (not alphabetical!) + +Entity Symbol Formula + +akermanite ak Ca2MgSi2O7 +almandine alm Fe3Al2Si3O12 +andalusite and Al2SiO5 +andradite andr Ca3Fe2Si3O12 +clinohumite chum Mg9Si4O16(OH)2 +clinozoisite cz Ca2Al3Si3O12(OH) +cordierite crd Mg2Al4Si5O18 +epidote(ordered) ep Ca2FeAl2Si3O12(OH) +fayalite fa Fe2SiO4 +Fe-chloritoid fctd FeAl2SiO5(OH)2 +Fe-cordierite fcrd Fe2Al4Si5O18 +Fe-epidote fep Ca2Fe2AlSi3O12(OH) +Fe-osumilite fosm KFe2Al5Si10O30 +Fe-staurolite fst Fe4Al18Si7.5O48H4 +forsterite fo Mg2SiO4 +gehlenite geh Ca2Al2SiO7 +grossular gr Ca3Al2Si3O12 +hydrouscordierite hcrd Mg2Al4Si5O18H2O +hydroxy-topaz tpz Al2SiO4(OH)2 +kyanite ky Al2SiO5 +larnite-bredigite larn Ca2SiO4 +lawsonite law CaAl2Si2O7(OH)2H2O +merwinite merw Ca3MgSi2O8 +Mg-chloritoid mctd MgAl2SiO5(OH)2 +Mg-staurolite mst Mg4Al18Si7.5O48H4 +Mn-chloritoid mnctd MnAl2SiO5(OH)2 +Mn-cordierite mncrd Mn2Al4Si5O18 +Mn-staurolite mnst Mn4Al18Si7:5O48H4 +monticellite mont CaMgSiO4 +osumilite(1) osm1 KMg2Al5Si10O30 +osumilite(2) osm2 KMg3Al3Si11O30 +phase A phA Mg7Si2O8(OH)6 +pumpellyite pump Ca4MgAl5Si6O21(OH)7 +pyrope py Mg3Al2Si3O12 +rankinite rnk Ca3Si2O7 +sillimanite sill Al2SiO5 +spessartine spss Mn3Al2Si3O12 +sphene sph CaTiSiO5 +spurrite spu Ca5Si2O8(CO3) +tephroite teph Mn2SiO4 +tilleyite ty Ca5Si2O7(CO3)2 +vesuvianite vsv Ca19Mg2Al11Si18O69(OH)9 +zircon zrc ZrSiO4 +zoisite zo Ca2Al3Si3O12(OH) +acmite acm NaFeSi2O6 +Ca-tschermaks pyroxene cats CaAl2SiO6 +Diopside di CaMgSi2O6 +enstatite en Mg2Si2O6 +ferrosilite fs Fe2Si2O6 +hedenbergite hed CaFeSi2O6 +jadeite jd NaAlSi2O6 +mg-tschermak mgts MgAl2SiO6 +pseudowollastonite pswo CaSiO3 +pyroxmangite pxmn MnSiO3 +rhodonite rhod MnSiO3 +wollastonite wo CaSiO3 +anthophyllite anth Mg7Si8O22(OH)2 +cummingtonite cumm Mg7Si8O22(OH)2 +Fe-anthophyllite fanth Fe7Si8O22(OH)2 +Fe-glaucophane fgl Na2Fe3Al2Si8O22(OH)2 +ferroactinolite ftr Ca2Fe5Si8O22(OH)2 +gedrite(Na-free) ged Mg5Al4Si6O22(OH)2 +glaucophane gl Na2Mg3Al2Si8O22(OH)2 +grunerite grun Fe7Si8O22(OH)2 +pargasite parg NaCa2Mg4Al3Si6O22(OH)2 +riebeckite rieb Na2Fe5Si8O22(OH)2 +tremolite tr Ca2Mg5Si8O22(OH)2 +tschermakite ts Ca2Mg3Al4Si6O22(OH)2 +deerite deer Fe18Si12O40(OH)10 +fe-carpholite fcar FeAl2Si2O6(OH)4 +fe-sapphirine(793) fspr Fe3.5Al9Si1.5O20 +mg-carpholite mcar MgAl2Si2O6(OH)4 +sapphirine(442) spr4 Mg4Al8Si2O20 +sapphirine(793) spr7 Mg3.5Al9Si1.5O20 +annite ann KFe3AlSi3O10(OH)2 +celadonite cel KMgAlSi4O10(OH)2 +eastonite east KMg2Al3Si2O10(OH)2 +Fe-celadonite fcel KFeAlSi4O10(OH)2 +margarite ma CaAl4Si2O10(OH)2 +Mn-biotite mnbi KMn3AlSi3O10(OH)2 +muscovite mu KAl3Si3O10(OH)2 +Na-phlogopite naph NaMg3AlSi3O10(OH)2 +paragonite pa NaAl3Si3O10(OH)2 +phlogopite phl KMg3AlSi3O10(OH)2 +Al-free chlorite afchl Mg6Si4O10(OH)8 +amesite(14Ang) ames Mg4Al4Si2O10(OH)8 +clinochlore(ordered) clin Mg5Al2Si3O10(OH)8 +daphnite daph Fe5Al2Si3O10(OH)8 +Fe-sudoite fsud Fe2Al4Si3O10(OH)8 +Mn-chlorite mnchl Mn5Al2Si3O10(OH)8 +Sudoite sud Mg2Al4Si3O10(OH)8 +antigorite atg Mg48Si34O85(OH)62 +chrysotile chr Mg3Si2O5(OH)2 +Fe-talc fta Fe3Si4O10(OH)2 +Kaolinite kao Al2Si2O5(OH)4 +prehnite pre Ca2Al2Si3O10(OH)2 +pyrophyllite prl Al2Si4O10(OH)2 +talc ta Mg3Si4O10(OH)2 +tschermak-talc tats Mg2Al2Si3O10(OH)2 +albite ab NaAlSi3O8 +analcite anl NaAlSi2O6H2O +anorthite an CaAl2Si2O8 +coesite coe SiO2 +cristobalite crst SiO2 +heulandite heu CaAl2Si7O186H2O +highalbite abh NaAlSi3O8 +kalsilite kals KAlSiO4 +laumontite lmt CaAl2Si4O124H2O +leucite lc KAlSi2O6 +meionite me Ca4Al6Si6O24(CO3) +microcline mic KAlSi3O8 +nepheline ne NaAlSiO4 +quartz q SiO2 +sanidine san KAlSi3O8 +stilbite stlb CaAl2Si7O187H2O +stishovite stv SiO2 +tridymite trd SiO2 +wairakite wrk CaAl2Si4O12H2O3 +baddeleyite bdy ZrO2 +corundum cor Al2O3 +geikielite geik MgTiO3 +hematite hem Fe2O3 +hercynite herc FeAl2O4 +ilmenite ilm FeTiO3 +lime lime CaO +magnesioferrite mft MgFe2O4 +magnetite mt Fe3O4 +manganosite mang MnO +nickel oxide NiO +periclase per MgO +pyrophanite pnt MnTiO3 +rutile ru TiO2 +spinel sp MgAl2O4 +ulvospinel usp Fe2TiO4 +brucite br Mg(OH)2 +diaspore dsp AlO(OH) +goethite gth FeO(OH) +ankerite ank CaFe(CO3)2 +aragonite arag CaCO3 +calcite cc CaCO3 +dolomite dol CaMg(CO3)2 +magnesite mag MgCO3 +rhodochrosite rhc MnCO3 +siderite sid FeCO3 +diamond diam C +graphite gph C +iron iron Fe +nickel Ni Ni +carbon dioxide CO2 +carbon monoxide CO +hydrogen H2 +methane CH4 +oxygen O2 +water fluid H2O +albite liquid abL NaAlSi3O8 +anorthite liquid anL CaAl2Si2O8 +diopside liquid diL CaMgSi2O6 +enstatite liquid enL Mg2Si2O6 +fayalite liquid faL Fe2SiO4 +Fe-liquid (in KFMASH) fliq K3Fe0:5Al4Si19:5O47 +Forsterite liquid foL Mg2SiO4 +H2O liquid h2oL H2O +H2O liquid (in KFMASH) hliq H2O +K-feldspar liquid kspL KAlSi3O8 +Mg liquid (in KFMASH) mliq K3Mg0:5Al4Si19:5O47 +Silica liquid qL SiO2 +Sillimanite liquid silL Al2SiO5 +H+(aq) H+ +Cl(aq) Cl- +OH(aq) OH- +Na+(aq) Na+ +K+(aq) K+ +Ca2+(aq) Ca++ +Mg2+(aq) Mg++ +Fe2+(aq) Fe++ +Al3+(aq) Al+++ +CO3--(aq) CO3 +Al(OH)3(aq) AlOH3 +Al(OH)4----(aq) AlOH4- +KOH(aq) KOH +HCl(aq) HCL +KCl(aq) KCL +NaCl(aq) NaCl +CaCl(aq) CaCl2 +CaCl+(aq) CaCl+ +MgCl2(aq) MgCl2 +MgCl+(aq) MgCl +FeCl(aq) FeCl2 +Aqueous silica aqSi SiO2 + +the following "end" card marks the end of the header section of the data file + +end + +fo EoS = 2 | H= -2172240. +MGO(2)SIO2(1) +G0 = -2053138 S0 = 95.1 V0 = 4.366 +c1 = 233.3 c2 = .1494E-2 c3 = -603800 c5 = -1869.7 +b1 = .613E-4 b5 = -.613E-3 b6 = 1250000. b7 = -187.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + +fa EoS = 2 | H= -1478160. +SIO2(1)FEO(2) +G0 = -1378945 S0 = 151 V0 = 4.631 +c1 = 201.1 c2 = .1733E-1 c3 = -1960600 c5 = -900.9 +b1 = .505E-4 b5 = -.505E-3 b6 = 1330000. b7 = -199.5 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +teph EoS = 2 | H= -1732300. +SIO2(1)MNO(2) +G0 = -1631725 S0 = 155.9 V0 = 4.899 +c1 = 219.6 c3 = -1292700 c5 = -1308.3 +b1 = .505E-4 b5 = -.505E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +lrn EoS = 2 | H= -2307160. +SIO2(1)CAO(2) +G0 = -2192411 S0 = 127.6 V0 = 5.16 +c1 = 247.5 c2 = -.3206E-2 c5 = -2051.9 +b1 = .505E-4 b5 = -.505E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +transition = 1 type = 4 t1 = 1710 t2 = 10.03 t3 = .5E-1 +end + + +mont EoS = 2 | H= -2252950. +MGO(1)SIO2(1)CAO(1) +G0 = -2135055 S0 = 108.1 V0 = 5.148 +c1 = 250.7 c2 = -.10433E-1 c3 = -797200 c5 = -1996.1 +b1 = .563E-4 b5 = -.563E-3 b6 = 1120000. b7 = -168 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +chum EoS = 2 | H= -9607380. +MGO(9)SIO2(4)H2O(1) +G0 = -9040340 S0 = 445 V0 = 19.785 +c1 = 1070 c2 = -.16533E-1 c3 = -7899600 c5 = -7373.9 +b1 = .61E-4 b5 = -.61E-3 b6 = 1290000. b7 = -193.5 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +py EoS = 2 | H= -6284750. +MGO(3)AL2O3(1)SIO2(3) +G0 = -5934105 S0 = 266.3 V0 = 11.318 +c1 = 633.5 c3 = -5196100 c5 = -4315.2 +b1 = .436E-4 b5 = -.436E-3 b6 = 1737000. b7 = -260.55 b8 = 4 +m0 = 926900 m1 = 1.47 m2 = -87 +end + + +alm EoS = 2 | H= -5263630. +AL2O3(1)SIO2(3)FEO(3) +G0 = -4939788 S0 = 340 V0 = 11.511 +c1 = 677.3 c3 = -3772700 c5 = -5044 +b1 = .403E-4 b5 = -.403E-3 b6 = 1690000. b7 = -253.5 b8 = 4 +m0 = 955400 m1 = 1.4 m2 = -109 +end + + +spss EoS = 2 | H= -5646410. +AL2O3(1)SIO2(3)MNO(3) +G0 = -5326387 S0 = 367 V0 = 11.792 +c1 = 584.6 c2 = -.1593E-2 c3 = -7516700 c5 = -2750.1 +b1 = .462E-4 b5 = -.462E-3 b6 = 1790000. b7 = -268.5 b8 = 4 +m0 = 955400 m1 = 1.4 m2 = -109 +end + + +gr EoS = 2 | H= -6644130. +AL2O3(1)SIO2(3)CAO(3) +G0 = -6282110 S0 = 255 V0 = 12.535 +c1 = 626 c3 = -5779200 c5 = -4002.9 +b1 = .393E-4 b5 = -.393E-3 b6 = 1680000. b7 = -252 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +andr EoS = 2 | H= -5768250. +SIO2(3)CAO(3)FEO(2)O2(.5) +G0 = -5425652 S0 = 318 V0 = 13.204 +c1 = 638.6 c3 = -4955100 c5 = -3989.2 +b1 = .393E-4 b5 = -.393E-3 b6 = 1590000. b7 = -238.5 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +osm1 EoS = 2 | H= -.1496858E8 +MGO(2)AL2O3(2.5)SIO2(10)K2O(.5) +G0 = -14122760 S0 = 701 V0 = 37.893 +c1 = 1625.8 c2 = -.35548E-1 c3 = -8063500 c5 = -13490.9 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +osm2 EoS = 2 | H= -.1481075E8 +MGO(3)AL2O3(1.5)SIO2(11)K2O(.5) +G0 = -13973340 S0 = 724 V0 = 38.44 +c1 = 1610.6 c2 = -.34457E-1 c3 = -8262099 c5 = -13128.8 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +fosm EoS = 2 | H= -.1424892E8 +AL2O3(2.5)SIO2(10)K2O(.5)FEO(2) +G0 = -13424510 S0 = 762 V0 = 38.32 +c1 = 1656 c2 = -.34163E-1 c3 = -6497700 c5 = -14114.3 +b1 = .8E-5 b5 = -.8E-4 b6 = 800000 b7 = -120 b8 = 4 +m0 = 1070000 m1 = 1.6 m2 = -120 +end + + +vsv EoS = 2 | H= -.4235251E8 +MGO(2)AL2O3(5.5)SIO2(18)CAO(19)H2O(4.5) +G0 = -39905380 S0 = 1890 V0 = 85.2 +c1 = 4488 c2 = -.57952E-1 c3 = -22269300 c5 = -33478 +b1 = .5E-4 b5 = -.5E-3 b6 = 1670000. b7 = -250.5 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +and EoS = 2 | H= -2588750. +AL2O3(1)SIO2(1) +G0 = -2440924 S0 = 92.7 V0 = 5.153 +c1 = 277.3 c2 = -.6588E-2 c3 = -1914100 c5 = -2265.6 +b1 = .411E-4 b5 = -.411E-3 b6 = 1334000. b7 = -200.1 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +ky EoS = 2 | H= -2593110. +AL2O3(1)SIO2(1) +G0 = -2442541 S0 = 83.5 V0 = 4.414 +c1 = 279.4 c2 = -.7124E-2 c3 = -2055600 c5 = -2289.4 +b1 = .404E-4 b5 = -.404E-3 b6 = 1590000. b7 = -238.5 b8 = 4 +m0 = 966000 m1 = 2 m2 = -15 +end + + +sill EoS = 2 | H= -2585860. +AL2O3(1)SIO2(1) +G0 = -2438869 S0 = 95.5 V0 = 4.986 +c1 = 280.2 c2 = -.69E-2 c3 = -1375700 c5 = -2399.4 +b1 = .221E-4 b5 = -.221E-3 b6 = 1320000. b7 = -198 b8 = 4 +m0 = 929000 m1 = 2 m2 = -15 +transition = 1 type = 4 t1 = 2200 t2 = 4 t3 = .35E-1 +end + + +tpz EoS = 2 | H= -2904980. +AL2O3(1)SIO2(1)H2O(1) +G0 = -2689921 S0 = 100.5 V0 = 5.339 +c1 = 387.7 c2 = -.712E-2 c3 = -857200 c5 = -3744.2 +b1 = .404E-4 b5 = -.404E-3 b6 = 1315000. b7 = -197.25 b8 = 4 +m0 = 966000 m1 = 2 m2 = -15 +end + + +mst EoS = 2 | H= -.2510146E8 +MGO(4)AL2O3(9)SIO2(7.5)H2O(2) +G0 = -23593330 S0 = 910 V0 = 44.26 +c1 = 2820.5 c2 = -.59366E-1 c3 = -13774000 c5 = -24126 +b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +fst EoS = 2 | H= -.2375423E8 +AL2O3(9)SIO2(7.5)FEO(4)H2O(2) +G0 = -22282350 S0 = 1010 V0 = 44.88 +c1 = 2880 c2 = -.56595E-1 c3 = -10642000 c5 = -25373 +b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +mnst EoS = 2 | H= -.2420382E8 +AL2O3(9)SIO2(7.5)MNO(4)H2O(2) +G0 = -22730480 S0 = 1024 V0 = 45.46 +c1 = 2873.3 c2 = -.89064E-1 c3 = -12688000 c5 = -24749 +b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +mctd EoS = 2 | H= -3551430. +MGO(1)AL2O3(1)SIO2(1)H2O(1) +G0 = -3307815 S0 = 140 V0 = 6.875 +c1 = 464.4 c2 = -.12654E-1 c3 = -1147200 c5 = -4341 +b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +fctd EoS = 2 | H= -3215460. +AL2O3(1)SIO2(1)FEO(1)H2O(1) +G0 = -2977927 S0 = 155 V0 = 6.98 +c1 = 484.6 c2 = -.13808E-1 c3 = -198900 c5 = -4762.2 +b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +mnctd EoS = 2 | H= -3329280. +AL2O3(1)SIO2(1)MNO(1)H2O(1) +G0 = -3093616 S0 = 166 V0 = 7.175 +c1 = 464.4 c2 = -.12654E-1 c3 = -1147200 c5 = -4341 +b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +merw EoS = 2 | H= -4546260. +MGO(1)SIO2(2)CAO(3) +G0 = -4318804 S0 = 253.1 V0 = 9.847 +c1 = 417.5 c2 = .8117E-2 c3 = -2923000 c5 = -2320.3 +b1 = .615E-4 b5 = -.615E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +spu EoS = 2 | H= -5849370. +SIO2(2)CAO(5)CO2(1) +G0 = -5536279 S0 = 330 V0 = 14.697 +c1 = 614.1 c2 = -.3508E-2 c3 = -2493100 c5 = -4168 +b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 +m0 = 575000 m1 = 2 m2 = -15 +end + + +zo EoS = 2 | H= -6898520. +AL2O3(1.5)SIO2(3)CAO(2)H2O(.5) +G0 = -6502908 S0 = 297 V0 = 13.575 +c1 = 595.7 c2 = .62297E-1 c3 = -5921300 c5 = -3394.7 +b1 = .67E-4 b5 = -.67E-3 b6 = 1120000. b7 = -168 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +cz EoS = 2 | H= -6898050. +AL2O3(1.5)SIO2(3)CAO(2)H2O(.5) +G0 = -6503630 S0 = 301 V0 = 13.63 +c1 = 567 c2 = .18063E-1 c3 = -7034000 c5 = -2603 +b1 = .46E-4 b5 = -.46E-3 b6 = 1120000. b7 = -168 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +fep EoS = 2 | H= -6002200. +AL2O3(.5)SIO2(3)CAO(2)FEO(2)O2(.5)H2O(.5) +G0 = -5625115 S0 = 357 V0 = 14.19 +c1 = 520.1 c2 = .31499E-1 c3 = -15426000 c5 = 218.8 +b1 = .505E-4 b5 = -.505E-3 b6 = 1294000. b7 = -194.1 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +ep EoS = 2 | H= -6463180. +AL2O3(1)SIO2(3)CAO(2)FEO(1)O2(.25)H2O(.5) +G0 = -6077129 S0 = 328 V0 = 13.91 +c1 = 544.6 c2 = .24781E-1 c3 = -11230000 c5 = -1192.1 +b1 = .505E-4 b5 = -.505E-3 b6 = 1233000. b7 = -184.95 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +law EoS = 2 | H= -4869070. +AL2O3(1)SIO2(2)CAO(1)H2O(2) +G0 = -4513272 S0 = 230 V0 = 10.132 +c1 = 687.8 c2 = .1566E-2 c3 = 375900 c5 = -7179.2 +b1 = .582E-4 b5 = -.582E-3 b6 = 1014000. b7 = -152.1 b8 = 4 +m0 = 520000 m1 = .9613 m2 = -91 +end + + +pump EoS = 2 | H= -.143894E8 +MGO(1)AL2O3(2.5)SIO2(6)CAO(4)H2O(3.5) +G0 = -13448720 S0 = 629 V0 = 29.55 +c1 = 1720.8 c2 = -.24928E-1 c3 = -5998700 c5 = -14620.3 +b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +geh EoS = 2 | H= -3986850. +AL2O3(1)SIO2(1)CAO(2) +G0 = -3785608 S0 = 202 V0 = 9.024 +c1 = 405.7 c2 = -.7099E-2 c3 = -1188300 c5 = -3174.4 +b1 = .417E-4 b5 = -.417E-3 b6 = 1080000. b7 = -162 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +transition = 1 type = 4 t1 = 700 t2 = 11 t3 = .97E-1 +end + + +ak EoS = 2 | H= -3866300. +MGO(1)SIO2(2)CAO(2) +G0 = -3669742 S0 = 212.5 V0 = 9.254 +c1 = 385.4 c2 = .3209E-2 c3 = -247500 c5 = -2889.9 +b1 = .508E-4 b5 = -.508E-3 b6 = 1420000. b7 = -213 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +rnk EoS = 2 | H= -3944440. +SIO2(2)CAO(3) +G0 = -3744468 S0 = 210 V0 = 9.651 +c1 = 372.3 c2 = -.2893E-2 c3 = -2462400 c5 = -2181.3 +b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +ty EoS = 2 | H= -6368190. +SIO2(2)CAO(5)CO2(2) +G0 = -6010097 S0 = 390 V0 = 17.039 +c1 = 741.7 c2 = -.5345E-2 c3 = -1434600 c5 = -5878.5 +b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +crd EoS = 2 | H= -9163560. +MGO(2)AL2O3(2)SIO2(5) +G0 = -8653094 S0 = 407.5 V0 = 23.322 +c1 = 821.3 c2 = .43339E-1 c3 = -8211200 c5 = -5000 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +transition = 1 type = 4 t1 = 1800 t2 = 20 t3 = .2 +end + + +hcrd EoS = 2 | H= -9447170. +MGO(2)AL2O3(2)SIO2(5)H2O(1) +G0 = -8890938 S0 = 487.3 V0 = 23.322 +c1 = 869.7 c2 = .51995E-1 c3 = -7723700 c5 = -5251.2 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +transition = 1 type = 4 t1 = 1800 t2 = 20 t3 = .2 +end + + +fcrd EoS = 2 | H= -8436360. +AL2O3(2)SIO2(5)FEO(2) +G0 = -7949239 S0 = 475 V0 = 23.71 +c1 = 851.5 c2 = .44724E-1 c3 = -6645000 c5 = -5623.4 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +transition = 1 type = 4 t1 = 1800 t2 = 20 t3 = .2 +end + + +mncrd EoS = 2 | H= -8681360. +AL2O3(2)SIO2(5)MNO(2) +G0 = -8191419 S0 = 475 V0 = 24.027 +c1 = 847.7 c2 = .2849E-1 c3 = -7668200 c5 = -5311.4 +b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +transition = 1 type = 4 t1 = 1800 t2 = 20 t3 = .2 +end + + | phase as modified for lars (commented out) + | phA 1 0 0 0 H= -7130190. + | 0. 7. 0. 2. 0. 0. 0. 0. 0. 0. 0. 0. 0. 3. 0. + | -6580054. 390. 15.3 964. -.11521E-1 -4517800. + | 0. -7724.7 0. 0. 0.826E-4 0. + | 0. 0. -.826E-3 1514848. -217.5 4. + | original HP phase A data: + +phA EoS = 2 |H= -7130190. +MGO(7)SIO2(2)H2O(3) +G0 = -6609954 S0 = 350 V0 = 15.442 +c1 = 964 c2 = -.11521E-1 c3 = -4517800 c5 = -7724.7 +b1 = .826E-4 b5 = -.826E-3 b6 = 1450000. b7 = -217.5 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +sph EoS = 2 | H= -2595490. +SIO2(1)CAO(1)TIO2(1) +G0 = -2454504 S0 = 131.2 V0 = 5.565 +c1 = 233.7 c2 = .4043E-2 c3 = -2306500 c5 = -1207.6 +b1 = .42E-4 b5 = -.42E-3 b6 = 1100000. b7 = -165 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +zrc EoS = 2 | H= -2031820. +SIO2(1)ZRO2(1) +G0 = -1917278 S0 = 84.03 V0 = 3.926 +c1 = 237 c2 = -.1788E-1 c3 = -149600 c5 = -2267.8 +b1 = .222E-4 b5 = -.222E-3 b6 = 1160000. b7 = -174 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +en EoS = 2 | H= -3090500. +MGO(2)SIO2(2) +G0 = -2915760 S0 = 132.5 V0 = 6.262 +c1 = 356.2 c2 = -.299E-2 c3 = -596900 c5 = -3185.3 +b1 = .505E-4 b5 = -.505E-3 b6 = 1070000. b7 = -160.5 b8 = 4 +m0 = 757000 m1 = 1.5 m2 = -115 +end + + | 0.757e6 2.0 -90. 0. 0. 0. 0. 0. 0. 0. => C/K values + +fs EoS = 2 | H= -2388650. +SIO2(2)FEO(2) +G0 = -2234453 S0 = 190.6 V0 = 6.592 +c1 = 398.7 c2 = -.6579E-2 c3 = 1290100 c5 = -4058 +b1 = .632E-4 b5 = -.632E-3 b6 = 1010000. b7 = -151.5 b8 = 4 +m0 = 514000 m1 = 1.5 m2 = -115 +end + + | 0.514e6 2.0 -90. 0. 0. 0. 0. 0. 0. 0. => C/K values + +mgts EoS = 2 | H= -3189350. +MGO(1)AL2O3(1)SIO2(1) +G0 = -3012610 S0 = 131 V0 = 5.9 +c1 = 371.4 c2 = -.4082E-2 c3 = -398400 c5 = -3547.1 +b1 = .508E-4 b5 = -.508E-3 b6 = 1143999. b7 = -171.6 b8 = 4 +m0 = 757000 m1 = 1.5 m2 = -115 +end + + +di EoS = 2 | H= -3202720. +MGO(1)SIO2(2)CAO(1) +G0 = -3028353 S0 = 142.7 V0 = 6.619 +c1 = 314.5 c2 = .41E-4 c3 = -2745900 c5 = -2020.1 +b1 = .57E-4 b5 = -.57E-3 b6 = 1223000. b7 = -183.45 b8 = 4 +m0 = 670000 m1 = 1.7 m2 = -100 +end + + +hed EoS = 2 | H= -2844360. +SIO2(2)CAO(1)FEO(1) +G0 = -2680995 S0 = 174.2 V0 = 6.795 +c1 = 340.2 c2 = .812E-3 c3 = -1047800 c5 = -2646.7 +b1 = .57E-4 b5 = -.57E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 610000 m1 = 1.7 m2 = -100 +end + + +jd EoS = 2 | H= -3027850. +NA2O(.5)AL2O3(.5)SIO2(2) +G0 = -2849148 S0 = 133.5 V0 = 6.04 +c1 = 301.1 c2 = .10143E-1 c3 = -2239300 c5 = -2055.1 +b1 = .466E-4 b5 = -.466E-3 b6 = 1284000. b7 = -192.6 b8 = 4 +m0 = 840000 m1 = 1.7 m2 = -130 +end + + +acm EoS = 2 | H= -2586610. +NA2O(.5)SIO2(2)FEO(1)O2(.25) +G0 = -2419288 S0 = 170.6 V0 = 6.459 +c1 = 307.1 c2 = .16758E-1 c3 = -1685500 c5 = -2125.8 +b1 = .466E-4 b5 = -.466E-3 b6 = 1060000. b7 = -159 b8 = 4 +m0 = 580000 m1 = 2 m2 = -10 +end + + +cats EoS = 2 | H= -3307000. +AL2O3(1)SIO2(1)CAO(1) +G0 = -3129678 S0 = 138 V0 = 6.356 +c1 = 347.6 c2 = -.6974E-2 c3 = -1781600 c5 = -2757.5 +b1 = .443E-4 b5 = -.443E-3 b6 = 1140000. b7 = -171 b8 = 4 +m0 = 740000 m1 = 2 m2 = -20 +end + + +rhod EoS = 2 | H= -1321760. +SIO2(1)MNO(1) +G0 = -1244801 S0 = 100.5 V0 = 3.494 +c1 = 138.4 c2 = .4088E-2 c3 = -1936000 c5 = -538.9 +b1 = .508E-4 b5 = -.508E-3 b6 = 1250000. b7 = -187.5 b8 = 4 +m0 = 740000 m1 = 2 m2 = -20 +end + + +pxmn EoS = 2 | H= -1322540. +SIO2(1)MNO(1) +G0 = -1245224 S0 = 99.3 V0 = 3.472 +c1 = 138.4 c2 = .4088E-2 c3 = -1936000 c5 = -538.9 +b1 = .508E-4 b5 = -.508E-3 b6 = 1250000. b7 = -187.5 b8 = 4 +m0 = 740000 m1 = 2 m2 = -20 +end + + +wo EoS = 2 | H= -1634110. +SIO2(1)CAO(1) +G0 = -1548917 S0 = 82.5 V0 = 3.993 +c1 = 159.3 c3 = -967300 c5 = -1075.4 +b1 = .46E-4 b5 = -.46E-3 b6 = 795000 b7 = -119.25 b8 = 4 +m0 = 620000 m1 = 1.7 m2 = -100 +end + + +pswo EoS = 2 | H= -1627740. +SIO2(1)CAO(1) +G0 = -1544246 S0 = 88.2 V0 = 4.008 +c1 = 157.8 c3 = -967300 c5 = -1075.4 +b1 = .539E-4 b5 = -.539E-3 b6 = 1050000. b7 = -157.5 b8 = 4 +m0 = 620000 m1 = 1.7 m2 = -100 +end + + +tr EoS = 2 | H= -.1231023E8 +MGO(5)SIO2(8)CAO(2)H2O(1) +G0 = -11582670 S0 = 550 V0 = 27.27 +c1 = 1260.2 c2 = .383E-2 c3 = -11455000 c5 = -8237.601 +b1 = .534E-4 b5 = -.534E-3 b6 = 762000.1 b7 = -114.3 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +ftr EoS = 2 | H= -.1050391E8 +SIO2(8)CAO(2)FEO(5)H2O(1) +G0 = -9833597 S0 = 715 V0 = 28.28 +c1 = 1290 c2 = .29991E-1 c3 = -8447500 c5 = -8947 +b1 = .534E-4 b5 = -.534E-3 b6 = 760000 b7 = -114 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +ts EoS = 2 | H= -.1254101E8 +MGO(3)AL2O3(2)SIO2(6)CAO(2)H2O(1) +G0 = -11808850 S0 = 545 V0 = 26.8 +c1 = 1244.8 c2 = .24348E-1 c3 = -11965000 c5 = -8112.1 +b1 = .534E-4 b5 = -.534E-3 b6 = 760000 b7 = -114 b8 = 4 +m0 = 524500 m1 = 1.012085 m2 = -81.5 +end + + +parg EoS = 2 | H= -.127206E8 +NA2O(.5)MGO(4)AL2O3(1.5)SIO2(6)CAO(2)H2O(1) +G0 = -11988550 S0 = 601 V0 = 27.19 +c1 = 1280.2 c2 = .22997E-1 c3 = -12359500 c5 = -8065.8 +b1 = .534E-4 b5 = -.534E-3 b6 = 912000 b7 = -136.8 b8 = 4 +m0 = 432000 m1 = .8266 m2 = -67 +end + + +gl EoS = 2 | H= -.1196964E8 +NA2O(1)MGO(3)AL2O3(1)SIO2(8)H2O(1) +G0 = -11234430 S0 = 535 V0 = 26.05 +c1 = 1717.5 c2 = -.12107 c3 = 7075000 c5 = -19272 +b1 = .53E-4 b5 = -.53E-3 b6 = 882999.9 b7 = -132.45 b8 = 4 +m0 = 696000 m1 = 1.20833 m2 = -94 +end + + +fgl EoS = 2 | H= -.1089164E8 +NA2O(1)AL2O3(1)SIO2(8)FEO(3)H2O(1) +G0 = -10187790 S0 = 624 V0 = 26.59 +c1 = 1762.9 c2 = -.118992 c3 = 9423700 c5 = -20207.1 +b1 = .53E-4 b5 = -.53E-3 b6 = 890000 b7 = -133.5 b8 = 4 +m0 = 696000 m1 = 1.20833 m2 = -94 +end + + +rieb EoS = 2 | H= -.1003511E8 +NA2O(1)SIO2(8)FEO(5)O2(.5)H2O(1) +G0 = -9351875 S0 = 691 V0 = 27.49 +c1 = 1746.9 c2 = -.113572 c3 = 9370300 c5 = -19468.7 +b1 = .53E-4 b5 = -.53E-3 b6 = 890000 b7 = -133.5 b8 = 4 +m0 = 696000 m1 = 1.20833 m2 = -94 +end + + +anth EoS = 2 | H= -.1206926E8 +MGO(7)SIO2(8)H2O(1) +G0 = -11342860 S0 = 536 V0 = 26.54 +c1 = 1277.3 c2 = .25825E-1 c3 = -9704600 c5 = -9074.7 +b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +fanth EoS = 2 | H= -9627250. +SIO2(8)FEO(7)H2O(1) +G0 = -8968476 S0 = 725 V0 = 27.87 +c1 = 1383.1 c2 = .30669E-1 c3 = -4224700 c5 = -11257.6 +b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +cumm EoS = 2 | H= -.1205757E8 +MGO(7)SIO2(8)H2O(1) +G0 = -11332370 S0 = 540 V0 = 26.33 +c1 = 1277.3 c2 = .25825E-1 c3 = -9704600 c5 = -9074.7 +b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +grun EoS = 2 | H= -9613260. +SIO2(8)FEO(7)H2O(1) +G0 = -8955976 S0 = 730 V0 = 27.84 +c1 = 1383.1 c2 = .30669E-1 c3 = -4224700 c5 = -11257.6 +b1 = .5E-4 b5 = -.5E-3 b6 = 648000 b7 = -97.2 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +ged EoS = 2 | H= -.1231988E8 +MGO(5)AL2O3(2)SIO2(6)H2O(1) +G0 = -11584120 S0 = 515 V0 = 25.8 +c1 = 1307.7 c2 = .23642E-1 c3 = -9307400 c5 = -9799 +b1 = .48E-4 b5 = -.48E-3 b6 = 770000 b7 = -115.5 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +spr4 EoS = 2 | H= -.1101977E8 +MGO(4)AL2O3(4)SIO2(2) +G0 = -10422240 S0 = 443 V0 = 19.905 +c1 = 1160.3 c2 = -.24324E-1 c3 = -7706600 c5 = -8974.2 +b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + + +spr7 EoS = 2 | H= -.1106577E8 +MGO(3.5)AL2O3(4.5)SIO2(1.5) +G0 = -10468950 S0 = 448 V0 = 19.775 +c1 = 1167.9 c2 = -.2487E-1 c3 = -7607300 c5 = -9155.3 +b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 810000 m1 = 1.82 m2 = -140 +end + + +fspr EoS = 2 | H= -9835830. +AL2O3(4.5)SIO2(1.5)FEO(3.5) +G0 = -9275354 S0 = 551 V0 = 20.391 +c1 = 1257.8 c2 = -.22171E-1 c3 = -1664000 c5 = -11348.4 +b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +mcar EoS = 2 | H= -4781270. +MGO(1)AL2O3(1)SIO2(2)H2O(2) +G0 = -4422178 S0 = 210 V0 = 10.59 +c1 = 667.8 c2 = -.12559E-1 c3 = -1167100 c5 = -6440 +b1 = .5E-4 b5 = -.5E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +fcar EoS = 2 | H= -4413440. +AL2O3(1)SIO2(2)FEO(1)H2O(2) +G0 = -4069375 S0 = 255 V0 = 10.69 +c1 = 674.8 c2 = -.10092E-1 c3 = -715800 c5 = -6554.5 +b1 = .5E-4 b5 = -.5E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +deer EoS = 2 | H= -.1834767E8 +SIO2(12)FEO(18)O2(1.5)H2O(5) +G0 = -16901570 S0 = 1650 V0 = 55.74 +c1 = 3164.4 c2 = -.27883E-1 c3 = -5039100 c5 = -26721 +b1 = .5E-4 b5 = -.5E-3 b6 = 630000 b7 = -94.5 b8 = 4 +m0 = 510000 m1 = .62 m2 = -108 +end + + +mu EoS = 2 | H= -5984180. +AL2O3(1.5)SIO2(3)K2O(.5)H2O(1) +G0 = -5603722 S0 = 292 V0 = 14.083 +c1 = 756.4 c2 = -.1984E-1 c3 = -2170000 c5 = -6979.2 +b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +cel EoS = 2 | H= -5842450. +MGO(1)AL2O3(.5)SIO2(4)K2O(.5)H2O(1) +G0 = -5462950 S0 = 290 V0 = 13.957 +c1 = 741.2 c2 = -.18748E-1 c3 = -2368800 c5 = -6616.9 +b1 = .596E-4 b5 = -.596E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +fcel EoS = 2 | H= -5477590. +AL2O3(.5)SIO2(4)K2O(.5)FEO(1)H2O(1) +G0 = -5111327 S0 = 329 V0 = 14.07 +c1 = 756.3 c2 = -.19147E-1 c3 = -1586100 c5 = -6928.7 +b1 = .596E-4 b5 = -.596E-3 b6 = 700000.1 b7 = -105 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +pa EoS = 2 | H= -5946330. +NA2O(.5)AL2O3(1.5)SIO2(3)H2O(1) +G0 = -5565091 S0 = 276 V0 = 13.211 +c1 = 803 c2 = -.3158E-1 c3 = 217000 c5 = -8151 +b1 = .774E-4 b5 = -.774E-3 b6 = 550000 b7 = -82.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +ma EoS = 2 | H= -6241150. +AL2O3(2)SIO2(2)CAO(1)H2O(1) +G0 = -5857267 S0 = 267 V0 = 12.964 +c1 = 744.4 c2 = -.168E-1 c3 = -2074400 c5 = -6783.2 +b1 = .487E-4 b5 = -.487E-3 b6 = 1300000. b7 = -195 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +phl EoS = 2 | H= -6219210. +MGO(3)AL2O3(.5)SIO2(3)K2O(.5)H2O(1) +G0 = -5837160 S0 = 328 V0 = 14.964 +c1 = 770.3 c2 = -.36939E-1 c3 = -2328900 c5 = -6531.6 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +ann EoS = 2 | H= -5151860. +AL2O3(.5)SIO2(3)K2O(.5)FEO(3)H2O(1) +G0 = -4801474 S0 = 418 V0 = 15.432 +c1 = 815.7 c2 = -.34861E-1 c3 = 19800 c5 = -7466.7 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +mnbi EoS = 2 | H= -5462860. +AL2O3(.5)SIO2(3)K2O(.5)MNO(3)H2O(1) +G0 = -5112715 S0 = 433 V0 = 15.264 +c1 = 809.9 c2 = -.59213E-1 c3 = -1514400 c5 = -6998.7 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +east EoS = 2 | H= -6338210. -5951625. +MGO(2)AL2O3(1.5)SIO2(2)K2O(.5)H2O(1) +G0 = -5951625 S0 = 318 V0 = 14.738 +c1 = 785.5 c2 = -.38031E-1 c3 = -2130300 c5 = -6893.7 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +naph EoS = 2 | H= -6172870. +NA2O(.5)MGO(3)AL2O3(.5)SIO2(3)H2O(1) +G0 = -5791828 S0 = 318 V0 = 14.45 +c1 = 773.5 c2 = -.40229E-1 c3 = -2597900 c5 = -6512.6 +b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 +m0 = 274000 m1 = 2 m2 = -50 +end + + +clin EoS = 2 | H= -8912480. +MGO(5)AL2O3(1)SIO2(3)H2O(4) +G0 = -8251890 S0 = 430.5 V0 = 21.09 +c1 = 1161.8 c2 = .10133E-1 c3 = -7657300 c5 = -9690.899 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +ames EoS = 2 | H= -9034470. +MGO(4)AL2O3(2)SIO2(2)H2O(4) +G0 = -8366214 S0 = 410 V0 = 20.52 +c1 = 1177 c2 = .9041E-2 c3 = -7458700 c5 = -10053 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +afchl EoS = 2 | H= -8727500. +MGO(6)SIO2(4)H2O(4) +G0 = -8067718 S0 = 428 V0 = 21.66 +c1 = 1146.6 c2 = .11225E-1 c3 = -7855900 c5 = -9328.8 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +daph EoS = 2 | H= -7135350. +AL2O3(1)SIO2(3)FEO(5)H2O(4) +G0 = -6522911 S0 = 565 V0 = 21.34 +c1 = 1237.4 c2 = .13594E-1 c3 = -3743000 c5 = -11250 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +mnchl EoS = 2 | H= -7666560. +AL2O3(1)SIO2(3)MNO(5)H2O(4) +G0 = -7056014 S0 = 595 V0 = 22.59 +c1 = 1227.8 c2 = -.2699E-1 c3 = -6299800 c5 = -10469.4 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +sud EoS = 2 | H= -8626230. +MGO(2)AL2O3(2)SIO2(3)H2O(4) +G0 = -7970064 S0 = 404 V0 = 20.3 +c1 = 1436.1 c2 = -.48749E-1 c3 = -2748500 c5 = -13764 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +fsud EoS = 2 | H= -7904130. +AL2O3(2)SIO2(3)FEO(2)H2O(4) +G0 = -7268477 S0 = 462 V0 = 20.4 +c1 = 1466.3 c2 = -.47365E-1 c3 = -1182800 c5 = -14388 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +prl EoS = 2 | H= -5640620. +AL2O3(1)SIO2(4)H2O(1) +G0 = -5266608 S0 = 239.4 V0 = 12.81 +c1 = 784.5 c2 = -.42948E-1 c3 = 1251000 c5 = -8495.9 +b1 = .75E-4 b5 = -.75E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + +ta EoS = 2 | H= -5897150. +MGO(3)SIO2(4)H2O(1) +G0 = -5516955 S0 = 260 V0 = 13.625 +c1 = 622.2 c3 = -6385500 c5 = -3916.3 +b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +fta EoS = 2 | H= -4803160. +SIO2(4)FEO(3)H2O(1) +G0 = -4455225 S0 = 352 V0 = 14.225 +c1 = 579.7 c2 = .39494E-1 c3 = -6459300 c5 = -3088.1 +b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +tats EoS = 2 | H= -5987760. +MGO(2)AL2O3(1)SIO2(3)H2O(1) +G0 = -5605713 S0 = 259 V0 = 13.51 +c1 = 549.5 c2 = .36324E-1 c3 = -8606600 c5 = -2515.3 +b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +kao EoS = 2 | H= -4122140. +AL2O3(1)SIO2(2)H2O(2) +G0 = -3801504 S0 = 203.7 V0 = 9.934 +c1 = 436.7 c2 = -.34295E-1 c3 = -4055900 c5 = -2699.1 +b1 = .51E-4 b5 = -.51E-3 b6 = 645000 b7 = -96.75 b8 = 4 +m0 = 226000 m1 = 3.53 m2 = -104.8 +end + + +pre EoS = 2 | H= -6203140. +AL2O3(1)SIO2(3)CAO(2)H2O(1) +G0 = -5825834 S0 = 292.8 V0 = 14.026 +c1 = 724.9 c2 = -.13865E-1 c3 = -2059000 c5 = -6323.9 +b1 = .51E-4 b5 = -.51E-3 b6 = 835000 b7 = -125.25 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +chr EoS = 2 | H= -4359130. +MGO(3)SIO2(2)H2O(2) +G0 = -4031415 S0 = 221.3 V0 = 10.746 +c1 = 624.7 c2 = -.2077E-1 c3 = -1721800 c5 = -5619.4 +b1 = .47E-4 b5 = -.47E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 146364 m1 = 5.37 m2 = -88.8 +end + + +atg EoS = 2 | H= -.7142492E8 +MGO(48)SIO2(34)H2O(31) +G0 = -66132440 S0 = 3591 V0 = 175.48 +c1 = 9621 c2 = -.91183E-1 c3 = -35941600 c5 = -83034.2 +b1 = .47E-4 b5 = -.47E-3 b6 = 525000 b7 = -78.75 b8 = 4 +m0 = 146364 m1 = 5.37 m2 = -88.8 +end + + +ab EoS = 2 | H= -3934530. +NA2O(.5)AL2O3(.5)SIO2(3) +G0 = -3711877 S0 = 210.1 V0 = 10.006 +c1 = 452 c2 = -.13364E-1 c3 = -1275900 c5 = -3953.6 +b1 = .456E-4 b5 = -.456E-3 b6 = 593000 b7 = -88.95 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +transition = 1 type = 4 t1 = 950 t2 = 16 t3 = .124 +end + + +abh EoS = 2 | H= -3924770. +NA2O(.5)AL2O3(.5)SIO2(3) +G0 = -3706083 S0 = 223.4 V0 = 10.109 +c1 = 452 c2 = -.13364E-1 c3 = -1275900 c5 = -3953.6 +b1 = .456E-4 b5 = -.456E-3 b6 = 593000 b7 = -88.95 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +mic EoS = 2 | H= -3975100. +AL2O3(.5)SIO2(3)K2O(.5) +G0 = -3750217 S0 = 216 V0 = 10.892 +c1 = 448.8 c2 = -.10075E-1 c3 = -1007300 c5 = -3973.1 +b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +san EoS = 2 | H= -3964950. +AL2O3(.5)SIO2(3)K2O(.5) +G0 = -3744241 S0 = 230 V0 = 10.9 +c1 = 448.8 c2 = -.10075E-1 c3 = -1007300 c5 = -3973.1 +b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +an EoS = 2 | H= -4233420. +AL2O3(1)SIO2(2)CAO(1) +G0 = -4007795 S0 = 200 V0 = 10.079 +c1 = 371.6 c2 = .12615E-1 c3 = -4110200 c5 = -2038.4 +b1 = .238E-4 b5 = -.238E-3 b6 = 919000 b7 = -137.85 b8 = 4 +m0 = 421000 m1 = 3.48 m2 = -43 +transition = 1 type = 4 t1 = 2300 t2 = 11 t3 = .5E-1 +end + + +q EoS = 2 | H= -910840. +SIO2(1) +G0 = -856424.6 S0 = 41.5 V0 = 2.2688 +c1 = 110.7 c2 = -.5189E-2 c5 = -1128.3 +b1 = .65E-5 b5 = -.65E-4 b6 = 750000 b7 = -112.5 b8 = 4 +m0 = 431250 m1 = .46 m2 = -14 +transition = 1 type = 4 t1 = 847 t2 = 4.95 t3 = .1188 +end + + +trd EoS = 2 | H= -906690. +SIO2(1) +G0 = -853646.1 S0 = 46.1 V0 = 2.7 +c1 = 97.9 c2 = -.335E-2 c3 = -636200 c5 = -774 +b1 = .5E-5 b5 = -.5E-4 b6 = 750000 b7 = -112.5 b8 = 4 +m0 = 431250 m1 = .46 m2 = -14 +end + + +crst EoS = 2 | H= -906000. +SIO2(1) +G0 = -853075.4 S0 = 46.5 V0 = 2.61 +c1 = 97.9 c2 = -.335E-2 c3 = -636200 c5 = -774 +b1 = .81E-5 b5 = -.81E-4 b6 = 600000 b7 = -90 b8 = 4 +m0 = 431250 m1 = .46 m2 = -14 +end + + +coe EoS = 2 | H= -905490. +SIO2(1) +G0 = -850865.9 S0 = 40.8 V0 = 2.064 +c1 = 96.5 c2 = -.577E-3 c3 = -444800 c5 = -798.2 +b1 = .18E-4 b5 = -.18E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 620000 m1 = 1.5 m2 = -150 +end + + | 0.59d6 1.40097 -24. 0. 0. 0. 0. 0. 0. 0. helffrich www1.gly.bris.ac.uk/~ge + +stv EoS = 2 | H= -875670. +SIO2(1) +G0 = -816186.1 S0 = 24.5 V0 = 1.4014 +c1 = 68.1 c2 = .601E-2 c3 = -1978200 c5 = -82.1 +b1 = .25E-4 b5 = -.25E-3 b6 = 3160000. b7 = -474 b8 = 4 +m0 = 2170000 m1 = 1.8 m2 = -180 +end + + | 2.26E+06 1.8 -24.0 0. 0. 0. 0. 0. 0. 0. CK '02 + +ne EoS = 2 | H= -2095070. +NA2O(.5)AL2O3(.5)SIO2(1) +G0 = -1980443 S0 = 124.4 V0 = 5.419 +c1 = 272.7 c2 = -.12398E-1 c5 = -2763.1 +b1 = .81E-4 b5 = -.81E-3 b6 = 600000 b7 = -90 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +transition = 1 type = 4 t1 = 467 t2 = 10 t3 = .8E-1 +end + + +kals EoS = 2 | H= -2121900. +AL2O3(.5)SIO2(1)K2O(.5) +G0 = -2006146 S0 = 134 V0 = 6.04 +c1 = 242 c2 = -.4482E-2 c3 = -895800 c5 = -1935.8 +b1 = .576E-4 b5 = -.576E-3 b6 = 589999.9 b7 = -88.5 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +lc EoS = 2 | H= -3029170. +AL2O3(.5)SIO2(2)K2O(.5) +G0 = -2866305 S0 = 200 V0 = 8.828 +c1 = 369.8 c2 = -.16332E-1 c3 = 684700 c5 = -3683.1 +b1 = .367E-4 b5 = -.367E-3 b6 = 630000 b7 = -94.5 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +transition = 1 type = 4 t1 = 938 t2 = 18 t3 = .482 +end + + +me EoS = 2 | H= -.1384337E8 +AL2O3(3)SIO2(6)CAO(4)CO2(1) +G0 = -13105920 S0 = 752 V0 = 33.985 +c1 = 1359 c2 = .36442E-1 c3 = -8594700 c5 = -9598.2 +b1 = .316E-4 b5 = -.316E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +wrk EoS = 2 | H= -6666380. +AL2O3(1)SIO2(4)CAO(1)H2O(2) +G0 = -6220237 S0 = 375 V0 = 19.04 +c1 = 838.3 c2 = -.2146E-1 c3 = -2272000 c5 = -7292.3 +b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +lmt EoS = 2 | H= -7268410. +AL2O3(1)SIO2(4)CAO(1)H2O(4) +G0 = -6707599 S0 = 457 V0 = 20.37 +c1 = 1013.4 c2 = -.21413E-1 c3 = -2235800 c5 = -8806.7 +b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +heu EoS = 2 | H= -.105991E8 +AL2O3(1)SIO2(7)CAO(1)H2O(6) +G0 = -9762014 S0 = 669 V0 = 31.8 +c1 = 1504.8 c2 = -.33224E-1 c3 = -2959300 c5 = -13297.2 +b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +stlb EoS = 2 | H= -.1089895E8 +AL2O3(1)SIO2(7)CAO(1)H2O(7) +G0 = -10004530 S0 = 710 V0 = 32.87 +c1 = 1588.4 c2 = -.32043E-1 c3 = -3071600 c5 = -13966.9 +b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +anl EoS = 2 | H= -3309960. +NA2O(.5)AL2O3(.5)SIO2(2)H2O(1) +G0 = -3091067 S0 = 232 V0 = 9.74 +c1 = 643.5 c2 = -.16067E-1 c3 = 9302300 c5 = -9179.6 +b1 = .5E-4 b5 = -.5E-3 b6 = 400000 b7 = -60 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +lime EoS = 2 | H= -634940. +CAO(1) +G0 = -603297.3 S0 = 38.1 V0 = 1.6764 +c1 = 52.4 c2 = .3673E-2 c3 = -750700 c5 = -51 +b1 = .665E-4 b5 = -.6649999E-3 b6 = 1160000. b7 = -174 b8 = 4 +m0 = 612000 m1 = .9714 m2 = -106 +end + + +ru EoS = 2 | H= -944190. +TIO2(1) +G0 = -888963.7 S0 = 50.6 V0 = 1.882 +c1 = 90.4 c2 = .29E-2 c5 = -623.8 +b1 = .443E-4 b5 = -.443E-3 b6 = 2224999. b7 = -333.75 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +per EoS = 2 | H= -601590. +MGO(1) +G0 = -569276.5 S0 = 26.9 V0 = 1.125 +c1 = 60.5 c2 = .362E-3 c3 = -535800 c5 = -299.2 +b1 = .62E-4 b5 = -.62E-3 b6 = 1650000. b7 = -247.5 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +mang EoS = 2 | H= -385150. +MNO(1) +G0 = -362815.6 S0 = 59.7 V0 = 1.3221 +c1 = 59.8 c2 = .36E-2 c3 = -31400 c5 = -282.6 +b1 = .63E-4 b5 = -.63E-3 b6 = 1640000. b7 = -246 b8 = 4 +m0 = 1121400 m1 = .78 m2 = -21 +end + + +cor EoS = 2 | H= -1675210. +AL2O3(1) +G0 = -1581710 S0 = 50.9 V0 = 2.558 +c1 = 139.5 c2 = .589E-2 c3 = -2460600 c5 = -589.2 +b1 = .419E-4 b5 = -.419E-3 b6 = 2520000. b7 = -378 b8 = 4 +m0 = 1620000 m1 = 1.8 m2 = -190 +end + + +hem EoS = 2 | H= -825720. +FEO(2)O2(.5) +G0 = -743740.7 S0 = 87.39999 V0 = 3.0274 +c1 = 163.9 c3 = -2257200 c5 = -657.6 +b1 = .599E-4 b5 = -.599E-3 b6 = 1996000. b7 = -299.4 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +transition = 1 type = 4 t1 = 955 t2 = 15.6 +end + + +NiO EoS = 2 | H= -239440. +NIO(1) +G0 = -211272.7 S0 = 38 V0 = 1.097 +c1 = 47.7 c2 = .7824E-2 c3 = -392500 +b1 = .62E-4 b5 = -.62E-3 b6 = 1650000. b7 = -247.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +transition = 1 type = 4 t1 = 520 t2 = 5.7 +end + + +pnt EoS = 2 | H= -1359180. +TIO2(1)MNO(1) +G0 = -1280009 S0 = 104.9 V0 = 3.288 +c1 = 141.9 c2 = .3373E-2 c3 = -1940700 c5 = -407.6 +b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +end + + +geik EoS = 2 | H= -1567150. +MGO(1)TIO2(1) +G0 = -1478745 S0 = 74.60001 V0 = 3.086 +c1 = 151 c3 = -1890400 c5 = -652.2 +b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 +m0 = 1320000 m1 = 1.7 m2 = -170 +end + + +ilm EoS = 2 | H= -1231270. +TIO2(1)FEO(1) +G0 = -1154702 S0 = 108.9 V0 = 3.169 +c1 = 138.9 c2 = .5081E-2 c3 = -1288800 c5 = -463.7 +b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 +m0 = 910000 m1 = 1.7 m2 = -170 +transition = 1 type = 4 t1 = 1900 t2 = 11 t3 = .2E-1 +end + +ilm_nol EoS = 2 | created from ilm for Ilm(WPH) by suppressing the Landau model +TIO2(1)FEO(1) +G0 = -1154702 S0 = 108.9 V0 = 3.169 +c1 = 138.9 c2 = .5081E-2 c3 = -1288800 c5 = -463.7 +b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 +m0 = 910000 m1 = 1.7 m2 = -170 +end + +bdy EoS = 2 | H= -1101310. +ZRO2(1) +G0 = -1043530 S0 = 50.4 V0 = 2.115 +c1 = 90.7 c3 = -813300 c5 = -438.8 +b1 = .376E-4 b5 = -.376E-3 b6 = 2224999. b7 = -333.75 b8 = 4 +m0 = 910000 m1 = 1.7 m2 = -170 +end + + +sp EoS = 2 | H= -2300740. +MGO(1)AL2O3(1) +G0 = -2176030 S0 = 81.5 V0 = 3.978 +c1 = 242.7 c2 = -.6037E-2 c3 = -2315100 c5 = -1678.1 +b1 = .431E-4 b5 = -.431E-3 b6 = 1945000. b7 = -291.75 b8 = 4 +m0 = 1080000 m1 = .5 m2 = -90 +end + + | 0.64d6 0.2 0. 0. 0. 0. 0. 0. 0. 0. => chang & barsch '73, G'? no dG/dT + +herc EoS = 2 | H= -1959200. +AL2O3(1)FEO(1) +G0 = -1843852 S0 = 107.5 V0 = 4.075 +c1 = 283.3 c2 = -.5376E-2 c3 = 609800 c5 = -2713.6 +b1 = .395E-4 b5 = -.395E-3 b6 = 2120000. b7 = -318 b8 = 4 +m0 = 840000 m1 = .4 m2 = -70 +end + + | 0.64d6 0.2 0. 0. 0. 0. 0. 0. 0. 0. => sp value, chang & barsch '73, no dG/dT + +mt EoS = 2 | H= -1115490. +FEO(3)O2(.5) +G0 = -1012288 S0 = 146.1 V0 = 4.452 +c1 = 262.5 c2 = -.7204E-2 c3 = -1926200 c5 = -1655.7 +b1 = .696E-4 b5 = -.696E-3 b6 = 1850000. b7 = -277.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +transition = 1 type = 4 t1 = 848 t2 = 35 +end + + +mft EoS = 2 | H= -1440650. +MGO(1)FEO(2)O2(.5) +G0 = -1329995 S0 = 126.5 V0 = 4.457 +c1 = 217.9 c2 = .355E-3 c3 = -3108000 c5 = -745.9 +b1 = .696E-4 b5 = -.696E-3 b6 = 1850000. b7 = -277.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +transition = 1 type = 4 t1 = 665 t2 = 12.9 +end + + +usp EoS = 2 | H= -1497470. +TIO2(1)FEO(2) +G0 = -1401886 S0 = 175 V0 = 4.682 +c1 = -102.6 c2 = .14252 c3 = -9144500 c5 = 5270.7 +b1 = .69E-4 b5 = -.69E-3 b6 = 1850000. b7 = -277.5 b8 = 4 +m0 = 915000 m1 = 1.2 m2 = -130 +end + + +br EoS = 2 | H= -924820. +MGO(1)H2O(1) +G0 = -834158.6 S0 = 64.5 V0 = 2.463 +c1 = 158.4 c2 = -.4076E-2 c3 = -1052300 c5 = -1171.3 +b1 = .13E-3 b5 = -.13E-2 b6 = 485000 b7 = -72.75 b8 = 4 +m0 = 352000 m1 = 3.4 m2 = -105 +end + + +dsp EoS = 2 | H= -999450. +AL2O3(.5)H2O(.5) +G0 = -920768.2 S0 = 35 V0 = 1.776 +c1 = 145.1 c2 = .8709E-2 c3 = 584400 c5 = -1741.1 +b1 = .797E-4 b5 = -.797E-3 b6 = 2300000. b7 = -345 b8 = 4 +m0 = 352000 m1 = 3.4 m2 = -105 +end + + +gth EoS = 2 | H= -561660. +FEO(1)O2(.25)H2O(.5) +G0 = -490870.2 S0 = 60.4 V0 = 2.082 +c1 = 139.3 c2 = .147E-3 c3 = -212700 c5 = -1077.8 +b1 = .797E-4 b5 = -.797E-3 b6 = 2300000. b7 = -345 b8 = 4 +m0 = 352000 m1 = 3.4 m2 = -105 +end + + +cc EoS = 2 | H= -1207470. +CAO(1)CO2(1) +G0 = -1129155 S0 = 92.5 V0 = 3.689 +c1 = 140.9 c2 = .5029E-2 c3 = -950700 c5 = -858.4 +b1 = .44E-4 b5 = -.44E-3 b6 = 760000 b7 = -114 b8 = 4 +m0 = 327000 m1 = .8829 m2 = -143.88 +transition = 1 type = 4 t1 = 1240 t2 = 10 t3 = .4E-1 +end + +CACO3L EoS = 2 +CAO(1)CO2(1) +G0 = -1047060 S0 = 130.505 V0 = 3.9858 +c1 = 131.156 +b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 +m0 = 327000 m1 = .8829 m2 = -143.88 +end + +MGCO3L EoS = 2 +MGO(1)CO2(1) +G0 = -947706 S0 = 131.128 V0 = 3.11738 +c1 = 99.9876 +b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + +FECO3L EoS = 2 +FEO(1)CO2(1) +G0 = -615465.807755467 S0 = 141.295014032831 V0 = 3.51057462761850 +c1 = 126.023 +b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + +arag EoS = 2 | H= -1207580. +CAO(1)CO2(1) +G0 = -1128370 S0 = 89.5 V0 = 3.415 +c1 = 192.3 c2 = -.3052E-2 c3 = 1149700 c5 = -2118.3 +b1 = .115E-3 b5 = -.115E-2 b6 = 650000 b7 = -97.5 b8 = 4 +m0 = 385000 m1 = .8829 m2 = -143.88 +transition = 1 type = 4 t1 = 1240 t2 = 9 t3 = .4E-1 +end + + +mag EoS = 2 | H= -1111320. +MGO(1)CO2(1) +G0 = -1027504 S0 = 65.1 V0 = 2.803 +c1 = 186.4 c2 = -.3772E-2 c5 = -1886.2 +b1 = .648E-4 b5 = -.648E-3 b6 = 1460000. b7 = -219 b8 = 4 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + + +sid EoS = 2 | H= -761450. +FEO(1)CO2(1) +G0 = -688158.8 S0 = 95 V0 = 2.938 +c1 = 168.4 c5 = -1483.6 +b1 = .11E-3 b5 = -.11E-2 b6 = 1200000. b7 = -180 b8 = 4 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + + +rhc EoS = 2 | H= -891090. +MNO(1)CO2(1) +G0 = -817283 S0 = 98 V0 = 3.107 +c1 = 169.5 c5 = -1534.3 +b1 = .65E-4 b5 = -.65E-3 b6 = 800000 b7 = -120 b8 = 4 +m0 = 680000 m1 = .8829 m2 = -143.88 +end + + +dol EoS = 2 | H= -2324460. +MGO(1)CAO(1)CO2(2) +G0 = -2161852 S0 = 156 V0 = 6.434 +c1 = 358.9 c2 = -.4905E-2 c5 = -3456.2 +b1 = .635E-4 b5 = -.6350001E-3 b6 = 900000 b7 = -135 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +transition = 1 type = 4 t1 = 1373 t2 = 13 t3 = .15E-1 +end + + +ank EoS = 2 | H= -1971300. +CAO(1)FEO(1)CO2(2) +G0 = -1819545 S0 = 187 V0 = 6.606 +c1 = 341 c2 = -.1161E-2 c5 = -3054.8 +b1 = .635E-4 b5 = -.6350001E-3 b6 = 900000 b7 = -135 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +transition = 1 type = 4 t1 = 1273 t2 = 9 t3 = .1E-1 +end + + +syv EoS = 2 | H= -436500. +K2O(.5)CL2(.5)O2(-.25) +G0 = -408605.5 S0 = 82.6 V0 = 3.752 +c1 = 46.2 c2 = .1797E-1 +b1 = .247E-3 b5 = -.247E-2 b6 = 170000 b7 = -25.5 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +hlt EoS = 2 | H= -411300. +NA2O(.5)CL2(.5)O2(-.25) +G0 = -384264.2 S0 = 72.1 V0 = 2.702 +c1 = 45.2 c2 = .1797E-1 +b1 = .269E-3 b5 = -.269E-2 b6 = 240000 b7 = -36 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +iron EoS = 2 | H= 0. +FEO(1)O2(-.5) +G0 = -11.9257 S0 = 27.32 V0 = .7092 +c1 = 46.2 c2 = .5158E-2 c3 = 723100 c5 = -556.2 +b1 = .746E-4 b5 = -.746E-3 b6 = 1680000. b7 = -252 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +transition = 1 type = 4 t1 = 1042 t2 = 8.3 +end + + +Ni EoS = 2 | H= 0. +NIO(1)O2(-.5) +G0 = 1.121429 S0 = 29.87 V0 = .6588 +c1 = 49.8 c3 = 585900 c5 = -533.9 +b1 = .886E-4 b5 = -.886E-3 b6 = 1870000. b7 = -280.5 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +transition = 1 type = 4 t1 = 631 t2 = 3 +end + + +gph EoS = 2 | H= 0. +O2(-1)CO2(1) +G0 = -32.79654 S0 = 5.85 V0 = .5298 +c1 = 51 c2 = -.4428E-2 c3 = 488600 c5 = -805.5 +b1 = .484E-4 b5 = -.484E-3 b6 = 390000 b7 = -58.5 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +diam EoS = 2 | H= 2100. +O2(-1)CO2(1) +G0 = 3125.636 S0 = 2.3 V0 = .3417 +c1 = 24.3 c2 = .6272E-2 c3 = -377400 c5 = -273.4 +b1 = .165E-4 b5 = -.165E-3 b6 = 5800000. b7 = -870 b8 = 4 +m0 = 457000 m1 = .8829 m2 = -143.88 +end + + +H2O EoS = 101 | H= -241810. +H2O(1) +G0 = -228542.3 S0 = 188.8 +c1 = 40.1 c2 = .8656001E-2 c3 = 487500 c5 = -251.2 +m0 = .1E-15 +end + + +CO2 EoS = 102 | H= -393510. +CO2(1) +G0 = -394332.9 S0 = 213.7 +c1 = 87.8 c2 = -.2644E-2 c3 = 706400 c5 = -998.9 +m0 = .1E-15 +end + + +CO EoS = 103 | H= -110530. +O2(-.5)CO2(1) +G0 = -137163.7 S0 = 197.67 +c1 = 45.7 c2 = -.97E-4 c3 = 662700 c5 = -414.7 +m0 = .1E-15 +end + + +CH4 EoS = 104 | H= -74810. +O2(-2)H2O(2)CO2(1) +G0 = -50695.63 S0 = 186.26 +c1 = 150.1 c2 = .2062E-2 c3 = 3427700 c5 = -2650.4 +m0 = .1E-15 +end + + +O2 EoS = 1 | H= 0. +O2(1) +S0 = 205.2 +c1 = 48.3 c2 = -.691E-3 c3 = 499200 c5 = -420.7 +m0 = .1E-15 +end + + +H2 EoS = 105 | H= 0. +O2(-.5)H2O(1) +G0 = -.4549408E-2 S0 = 130.7 +c1 = 23.3 c2 = .4627E-2 c5 = 76.3 +m0 = .1E-15 +end + + +syvL EoS = 2 | H= -416520. +K2O(.5)CL2(.5)O2(-.25) +G0 = -392412 S0 = 95.3 V0 = 3.857 +c1 = 66.9 +b1 = .5E-3 b5 = -.5E-2 b6 = 59000 b7 = -8.85 b8 = 4 +m0 = .1E-15 +end + + +hltL EoS = 2 | H= -393450. +NA2O(.5)CL2(.5)O2(-.25) +G0 = -368680.2 S0 = 79.7 V0 = 2.965 +c1 = 72 c2 = -.3223E-2 +b1 = .5E-3 b5 = -.5E-2 b6 = 66000.01 b7 = -9.9 b8 = 4 +m0 = .1E-15 +end + + +foL EoS = 2 | H= -2225200. +MGO(2)SIO2(1) +G0 = -2061346 S0 = -55 V0 = 4.243 +c1 = 267.9 +b1 = .145E-3 b5 = -.145E-2 b6 = 730000 b7 = -109.5 b8 = 4 +m0 = .1E-15 +end + + +faL EoS = 2 | H= -1458790. +SIO2(1)FEO(2) +G0 = -1345114 S0 = 102.5 V0 = 4.695 +c1 = 239.7 +b1 = .169E-3 b5 = -.169E-2 b6 = 410000 b7 = -61.5 b8 = 4 +m0 = .1E-15 +end + + +silL EoS = 2 | H= -2583280. +AL2O3(1)SIO2(1) +G0 = -2419443 S0 = 39 V0 = 6.419 +c1 = 237.6 +b1 = .1E-4 b5 = -.1E-3 b6 = 300000.1 b7 = -45 b8 = 4 +m0 = .1E-15 +end + + +anL EoS = 2 | H= -4257680. +AL2O3(1)SIO2(2)CAO(1) +G0 = -3987929 S0 = 52 V0 = 10.206 +c1 = 417.5 +b1 = .49E-4 b5 = -.49E-3 b6 = 200000 b7 = -30 b8 = 4 +m0 = .1E-15 +end + + +h2oL EoS = 2 | H= -296060. +H2O(1) +G0 = -240067.4 S0 = 45.5 V0 = 1.414 +c1 = 80 +b1 = .1079E-2 b5 = -.1079E-1 b6 = 40000 b7 = -6 b8 = 4 +m0 = .1E-15 +end + + +enL EoS = 2 | H= -3091500. +MGO(2)SIO2(2) +G0 = -2876659 S0 = -2 V0 = 6.9 +c1 = 354.9 +b1 = .129E-3 b5 = -.129E-2 b6 = 260000 b7 = -39 b8 = 4 +m0 = .1E-15 +end + + +kspL EoS = 2 | H= -3992580. +AL2O3(.5)SIO2(3)K2O(.5) +G0 = -3741907 S0 = 129.5 V0 = 11.468 +c1 = 367.3 +b1 = .6E-4 b5 = -.6E-3 b6 = 260000 b7 = -39 b8 = 4 +m0 = .1E-15 +end + + +qL EoS = 2 | H= -920860. +SIO2(1) +G0 = -858990.9 S0 = 16.5 V0 = 2.64 +c1 = 82.5 +b1 = -.5E-5 b5 = .5E-4 b6 = 470000 b7 = -70.5 b8 = 4 +m0 = .1E-15 +end + + +diL EoS = 2 | H= -3207640. +MGO(1)SIO2(2)CAO(1) +G0 = -2997823 S0 = 23.8 V0 = 7.34 +c1 = 345.3 +b1 = .129E-3 b5 = -.129E-2 b6 = 300000.1 b7 = -45 b8 = 4 +m0 = .1E-15 +end + + +abL EoS = 2 | H= -3934330. +NA2O(.5)AL2O3(.5)SIO2(3) +G0 = -3692268 S0 = 145 V0 = 10.71 +c1 = 358.5 +b1 = .45E-4 b5 = -.45E-3 b6 = 390000 b7 = -58.5 b8 = 4 +m0 = .1E-15 +end + + +kal3o EoS = 1 +AL2O3(1.5)K2O(.5) +G0 = 100 V0 = .1E-3 +m0 = .1E-15 +end + + +kalo2 EoS = 1 +AL2O3(.5)K2O(.5) +G0 = 100 V0 = .1E-3 +m0 = .1E-15 +end + + +k2o EoS = 1 +K2O(1) +G0 = 100 V0 = .1E-3 +m0 = .1E-15 +end + + +na2o EoS = 1 +NA2O(1) +G0 = 100 V0 = .1E-3 +m0 = .1E-15 +end + + +qGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.555755e6 + | modified 5/16/2012 from -3383116. to match 1 bar liquidus at 1999 K +SIO2(4) +G0 = -3363173.2 S0 = 107.93 V0 = 10.76 +c1 = 330.4 +b2 = -.756E-4 b3 = .52E-7 b8 = -5 +m0 = .1E-15 +end + + +coGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.307937e6 + | modified 5/16/2012 from -3034014. to match 1 bar liquidus at 2320 K +AL2O3(2) +G0 = -3135674.4 S0 = -44.57 V0 = 7.422 +c1 = 340.6 +b1 = .524E-3 b2 = -.452E-4 b3 = .54E-7 b8 = -5 +m0 = .1E-15 +end + +faGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -1.465621e6 + | modified 5/16/2012 from -1336321. to match fa 1 bar liquidus at 1490 K +SIO2(1)FEO(2) +G0 = -1339255. S0 = 106.41 V0 = 5.42 +c1 = 240.2 +b1 = .584E-3 b2 = -.279E-4 b3 = -.23E-7 b8 = -5 +m0 = .1E-15 +end + + +foGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -2.166508e6 + | modified 5/16/2012 from -2059270. to match fo 1 bar liquidus at 2163 K +MGO(2)SIO2(1) +G0 = -2039445. S0 = -47.34 V0 = 4.98 +c1 = 271 +b1 = .524E-3 b2 = -.135E-4 b3 = -.13E-7 b8 = -5 +m0 = .1E-15 +end + + +woGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.276717e6 + | modified 5/16/2012 from -3108527. to match 1 bar liquidus at 1817 K +SIO2(2)CAO(2) +G0 = -3117049.6 S0 = 20.31 V0 = 8.694 +c1 = 344.8 +b1 = .584E-3 b2 = -.31E-4 b3 = -.32E-7 b8 = -5 +m0 = .1E-15 +end + + +nasGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -8.00742e5 +NA2O(.5)SIO2(.5) +G0 = -739767.9 S0 = 50.01 V0 = 2.784 +c1 = 90.1 +b1 = .371E-3 b2 = -.215E-4 b3 = -.265E-7 b8 = -5 +m0 = .1E-15 +end + + +kalGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -2.127829e6 + | modified 5/16/2012 from -2014274. to match fo 1 bar liquidus at 2023 K +AL2O3(.5)SIO2(1)K2O(.5) +G0 = -2019205.3 S0 = 49.59 V0 = 6.8375 +c1 = 217 +b1 = .7265E-3 b2 = -.64E-4 b3 = -.46E-7 b8 = -5 +m0 = .1E-15 +end + + +h2oGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) 6.64e2 +H2O(1) +G0 = 67460.3 S0 = 9.22 V0 = 2.775 +b1 = .1086E-2 b2 = -.6E-4 b8 = -3.5 +m0 = .1E-15 +end + + +Si EoS = 2 | Silicon metal, not from HP data base, JADC 1/2010 +SIO2(1)O2(-1) +S0 = 18.82 V0 = 1.21 +c1 = 36.12 c2 = -.398E-3 c3 = .8987E-2 c5 = -285.3 +b1 = .9E-5 b5 = -.9E-4 b6 = 933470.1 b7 = -146 b8 = 4 +m0 = .1E-15 +end + + +SiC EoS = 2 | Silicon Carbide, not from HP data base, JADC 1/2010 +SIO2(1)O2(-2)CO2(1) +G0 = -69139 S0 = 16.485 V0 = 2.1652 +c1 = 64.21 c2 = .3308E-2 c3 = .1991E-1 c5 = -631.7 +b1 = .831E-5 b5 = -.831E-4 b6 = 2139822. b7 = -336 b8 = 4 +m0 = .1E-15 +end + + +fpum EoS = 2 | ferro-pumpellyite from Massonne & Willner, EJM, 2008 +AL2O3(2.5)SIO2(6)CAO(4)FEO(1)H2O(3.5) +G0 = -13099500 S0 = 654 V0 = 29.72 +c1 = 1568.5 c3 = -26900000 c5 = -10207.2 c7 = .3560562E10 +b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +ffpu EoS = 2 | ferro-pumpellyite from Massonne & Willner, EJM, 2008 +AL2O3(2)SIO2(6)CAO(4)FEO(2)O2(.25)H2O(3.5) +G0 = -12672500 S0 = 687 V0 = 30.1 +c1 = 1574.92 c3 = -24553960 c5 = -10268.96 c7 = .3154003E10 +b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 +m0 = 454000 m1 = .97133 m2 = -68 +end + + +acti EoS = 2 | actinolite from Massonne & Willner, EJM, 2008 +MGO(3)SIO2(8)CAO(2)FEO(2)H2O(1) +G0 = -10903000 S0 = 614 V0 = 27.67 +c1 = 1258.028 c3 = -24442220 c5 = -7489.36 c7 = .3162433E10 +b1 = .534E-4 b5 = -.534E-3 b6 = 761253.7 b7 = -114 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +mrie EoS = 2 | magnesio-riebeckite from Massonne & Willner, EJM, 2008 +NA2O(1)MGO(3)SIO2(8)FEO(2)O2(.5)H2O(1) +G0 = -10370000 S0 = 602 V0 = 27.13 +c1 = 1246.525 c3 = -29546270 c5 = -6823.08 c7 = .3998917E10 +b1 = .534E-4 b5 = -.534E-3 b6 = 761253.7 b7 = -114 b8 = 4 +m0 = 617000 m1 = 1.19757 m2 = -96 +end + + +stlp EoS = 2 | stilpnomelane from Massonne & Willner, EJM, 2008 +AL2O3(2.5)SIO2(67)K2O(2.5)FEO(48)H2O(60) +G0 = -91150000 S0 = 7364 V0 = 303.7 +c1 = 15936.51 c3 = -181141800 c5 = -124844 c7 = .2860103E11 +b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +mstl EoS = 2 | magnesio-stilpnomelane from Massonne & Willner, EJM, 2008 +MGO(48)AL2O3(2.5)SIO2(67)K2O(2.5)H2O(60) +G0 = -107600000 S0 = 5911 V0 = 296.5 +c1 = 15032.19 c3 = -248561600 c5 = -104513 c7 = .3374243E11 +b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +mnsp EoS = 2 | manganese-stilpnomelane from Massonne & Willner, EJM, 2008 +AL2O3(2.5)SIO2(67)K2O(2.5)MNO(48)H2O(60) +G0 = -97200000 S0 = 7642 V0 = 313.3 +c1 = 12238.78 c3 = -181141800 c5 = -96778 c7 = .2833413E11 +b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 +m0 = 353000 m1 = 1.21 m2 = -54 +end + + +kcym EoS = 2 | potassium whatever from Massonne & Willner, EJM, 2008 +AL2O3(.5)SIO2(3)K2O(.5)H2O(1) +G0 = -3966800 S0 = 278.6 V0 = 11.459 +c1 = 481.225 c3 = -9931330 c5 = -2980.73 c7 = 1416000000 +b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 +m0 = 301000 m1 = 4.26 m2 = -70 +end + + +|Fe-BCC EoS = 600 | Komabayashi & Fei JGR 2010 Special EoS +|FEO(1)O2(-.5) +|0 = -6.5 V0 = .709 +|c1 = 1400 c2 = 124.06 c3 = -25.5143 c4 = -.439752E-2 c5 = -.58927E-7 c6 = 77359 +|b1 = .262E-4 b2 = .18E-7 b6 = 1640000 b8 = -5.29 +|m0 = 454000 m1 = .97133 m2 = -68 +|end + + +|Fe-FCC EoS = 601 | Komabayashi & Fei JGR 2010 Special EoS +|FEO(1)O2(-.5) +|S0 = -6.5 V0 = .6835 +|c1 = 16300.92 c2 = 381.4716 c3 = -52.2754 c4 = .177578E-3 c6 = -395355.4 +|b1 = .64E-4 b6 = 1653000 b8 = -5.5 +|m0 = 454000 m1 = .97133 m2 = -68 +|end + + +|Fe-HCP EoS = 602 | Komabayashi & Fei JGR 2010 Special EoS (dummy alpha & delta) +|FEO(1)O2(-.5) +|S0 = -4.97 V0 = .6765 +|c1 = 14405.92 c2 = 384.8716 c3 = -52.2754 c4 = .177578E-3 c6 = -395355.4 +|b1 = .64E-4 b6 = 16500000 b8 = -4.97 +|m0 = 454000 m1 = .97133 m2 = -68 +|end + + +|Fe-Liq EoS = 603 | Komabayashi & Fei JGR 2010 Special EoS +|FEO(1)O2(-.5) +|S0 = -5.22 V0 = .6921 +|c1 = -9007.34 c2 = 290.2987 c3 = -46 +|b1 = .92E-4 b6 = 12400000 b8 = -5.77 +|m0 = 454000 m1 = .97133 m2 = -68 +|end + + +skiag EoS = 2 | Malaspina et al., 2009. Skiagite garnet +SIO2(3)FEO(5)O2(.5) +G0 = -4072.02e3 S0 = 369.871 V0 = 12.135 +c1 = 870.4 c2 = -.14476 c3 = -400450 c4 = .43207E-4 c5 = -8652.6 +b1 = .2336E-4 b2 = .70286E-8 b4 = -.295 b6 = 1574000 b8 = 6.7 +end + +tiGL EoS = 3 | PMELT liquid endmember, G/S adjusted to match 1840 K 1 bar fusion for H&P rutile +TIO2(1) +G0 = -867802 S0 = 13.0582 V0 = 2.316 +c1 = 109.2 +b1 = .7246E-3 b2 = -.231E-4 b8 = -5 +m0 = .1E-15 +end + +hemGL EoS = 3 | PMELT liquid endmember, G/S adjusted to match 1895 K 1 bar fusion for H&P hematite +FEO(2)O2(.5) +G0 = -745636 S0 = -39.99 V0 = 4.213 +c1 = 240.9 +b1 = .909E-3 b2 = -.6325E-5 b8 = -5 +m0 = .1E-15 +end + +sud_dqf EoS = 2 | H= -8647122. +MGO(2)AL2O3(2)SIO2(3)H2O(4) +G0 = -7995205 S0 = 417.39 V0 = 20.3 +c1 = 1104.9 c2 = .11217E-1 c3 = -6811700 c5 = -10110.5 +b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 +m0 = 405000 m1 = 1.20881 m2 = -54 +end + + | EoS 610-633 yields HSC convention apparent Gibbs energies + | it is corrected here to GSC by adding G0 = 298*sum(S_elements) + +|Fe-BCC EoS = 610 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .705 +|b1 = .27919E-4 b6 = 1700000 b8 = 6.2 +|end + + +|Si-BCC EoS = 611 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .93 +|b1 = .608E-5 b6 = 710000 b8 = 4 +|end + + +|Fe-FCC EoS = 612 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .6826 +|b1 = .5797E-4 b5 = -.5797E-3 b6 = 1400000 b8 = 8 +|end + + +|Si-FCC EoS = 613 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .896 +|b1 = .608E-5 b6 = 707000 b8 = 4 +|end + + +|Fe_LIQ EoS = 614 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .706 +|b1 = .512E-4 b5 = -.512E-3 b6 = 1400000 b8 = 5.8 +|end + + +|Si_LIQ EoS = 615 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .951 +|b1 = .12067E-3 b5 = -.12067E-2 b6 = 660000 b8 = 4 +|end + + +|fe2si EoS = 616 +|SIO2(.3333333)FEO(.6666667)O2(-.6666667) +|G0 = 7292. +|end + + +|fe5si3 EoS = 617 +|SIO2(.375)FEO(.625)O2(-.6875) +|G0 = 7187. +|end + + +|fesi EoS = 618 +|SIO2(.5)FEO(.5)O2(-.75) +|G0 = 6871 +|V0 = .6745 +|b1 = .485E-4 b6 = 1870000 b8 = 5.2 +|end + + +|fesi2 EoS = 619 +|SIO2(.6666667)FEO(.3333333)O2(-.8333333) +|G0 = 6450 +|end + + +|fe3si7 EoS = 620 +|SIO2(.7)FEO(.3)O2(-.85) +|G0 = 6366. +|end + + +|Si-diam EoS = 621 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = 1.2 +|b1 = .608069E-5 b5 = -.608069E-4 b6 = 1000000 b8 = 4 +|end + + +|FeC-BCC EoS = 622 +|FEO(1)CO2(3)O2(-3.5) +|G0 = 13268. +|V0 = .72 +|b6 = 1700000 b8 = 6.2 +|end + + +|SiC-BCC EoS = 623 +|SIO2(1)CO2(3)O2(-4) +|G0 = 10742. +|V0 = .93 +|b6 = 710000 b8 = 4 +|end + + +|FeC-FCC EoS = 624 +|FEO(1)CO2(1)O2(-1.5) +|G0 = 13268. +|V0 = .726 +|b6 = 1400000 b8 = 8 +|end + + +|SiC-FCC EoS = 625 +|SIO2(1)CO2(1)O2(-2) +|G0 = 10742. +|V0 = .896 +|b6 = 707000 b8 = 4 +|end + + +|C_LIQ EoS = 626 +|CO2(1)O2(-1) +|G0 = 1711. +|V0 = .778 +|b1 = .544E-3 b5 = -.544E-2 b6 = 100000 b8 = 4 +|end + + +|GPH EoS = 627 +|CO2(1)O2(-1) +|G0 = 1711. +|V0 = .5298 +|b1 = .484E-4 b5 = -.484E-3 b6 = 390000 b8 = 4 +|end + + +|SiC-lac EoS = 628 +|SIO2(1)CO2(1)O2(-2) +|G0 = 10742. +|V0 = 1.247 +|b1 = .104105E-4 b5 = -.104105E-3 b6 = 2200000 b8 = 4 +|end + + +|Fe-CBCC EoS = 629 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .6677 +|b1 = .5678E-4 b6 = 1700000 b8 = 5.5 +|end + + +|Si-CBCC EoS = 630 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .9 +|b1 = .608E-5 b6 = 700000 b8 = 4 +|end + + +|FeC-CBCC EoS = 631 +|FEO(1)CO2(1)O2(-1.5) +|G0 = 13268. +|end + + +|SiC-CBCC EoS = 632 +|SIO2(1)CO2(1)O2(-2) +|G0 = 10742. +|end + + +|CEM EoS = 633 +|FEO(3)CO2(1)O2(-2.5) +|G0 = 7091. +|V0 = 2.323 +|b1 = .97E-4 b5 = -.97E-3 b6 = 1740000 b8 = 4.8 +|end + + +|Fe-HCP EoS = 634 +|FEO(1)O2(-.5) +|G0 = 8134. +|V0 = .6677 +|b1 = .5678E-4 b6 = 1700000 b8 = 5.5 +|end + + +|Si-HCP EoS = 635 +|SIO2(1)O2(-1) +|G0 = 5608. +|V0 = .9 +|b1 = .608E-5 b6 = 700000 b8 = 4 +|end + + +|FeC-HCP EoS = 636 +|FEO(1)CO2(.5)O2(-1) +|G0 = 13268. +|V0 = .6677 +|b1 = .5678E-4 b5 = -.5678E-3 b6 = 1700000 b8 = 5.5 +|end + + +|SiC-HCP EoS = 637 +|SIO2(1)CO2(.5)O2(-1.5) +|G0 = 10742. +|V0 = .9 +|b1 = .608E-5 b5 = -.608E-4 b6 = 700000 b8 = 4 +|end + + +|FeSiC EoS = 638 +|SIO2(.1818)FEO(.7273)CO2(.0909)O2(-.63635) +|G0 = 7091. +|end + + +|Cdiam EoS = 639 +|CO2(1)O2(-1) +|G0 = 1711. +|V0 = .342 +|b1 = .54E-5 b5 = -.54E-4 b6 = 4420000 b8 = 4 +|end diff --git a/src/NLopt_opt_function.c b/src/NLopt_opt_function.c index 4adf80c6..f71f018f 100755 --- a/src/NLopt_opt_function.c +++ b/src/NLopt_opt_function.c @@ -899,6 +899,20 @@ void bi_mp_c(unsigned m, double *result, unsigned n, const double *x, double *gr }; +/** + Inequality constraints for fper_S11 +*/ +void fper_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -1.0*x[0]); + result[1] = ( eps_sf + x[0] - 1.0); + + if (grad) { + grad[0] = -1.0; + grad[1] = 1.0; + } + + return; +}; /** local minimization for clinopyroxene @@ -3208,6 +3222,47 @@ SS_ref NLopt_opt_mp_liq_function(global_variable gv, SS_ref SS_ref_db){ return SS_ref_db; }; +SS_ref NLopt_opt_ig_fper_function(global_variable gv, SS_ref SS_ref_db){ + + int n_em = SS_ref_db.n_em; + unsigned int n = SS_ref_db.n_xeos; + unsigned int m = SS_ref_db.n_sf; + + double *x = SS_ref_db.iguess; + + for (int i = 0; i < (SS_ref_db.n_xeos); i++){ + SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; + SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; + } + + SS_ref_db.opt = nlopt_create(NLOPT_LD_CCSAQ, (n)); + nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); + nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); + nlopt_set_min_objective(SS_ref_db.opt, obj_ig_fper, &SS_ref_db); + nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, fper_ig_c, NULL, SS_ref_db.tol_sf); + nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); + nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); + + double minf; + if (gv.maxeval==1){ + // we are only interested in evaluating the objective function + minf = obj_ig_fper(n, x, NULL, &SS_ref_db); + } + else{ + // do optimization + SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); + } + /* Send back needed local solution parameters */ + for (int i = 0; i < SS_ref_db.n_xeos; i++){ + SS_ref_db.xeos[i] = x[i]; + } + + SS_ref_db.df = minf; + nlopt_destroy(SS_ref_db.opt); + + return SS_ref_db; +}; + SS_ref NLopt_opt_ig_bi_function(global_variable gv, SS_ref SS_ref_db){ int n_em = SS_ref_db.n_em; @@ -4316,6 +4371,8 @@ SS_ref NLopt_opt_function( global_variable gv, else if(gv.EM_database == 2){ // igneous if (strcmp( gv.SS_list[index], "bi") == 0 ){ SS_ref_db = NLopt_opt_ig_bi_function( gv, SS_ref_db); } + else if (strcmp( gv.SS_list[index], "fper") == 0){ + SS_ref_db = NLopt_opt_ig_fper_function( gv, SS_ref_db); } else if (strcmp( gv.SS_list[index], "cd") == 0){ SS_ref_db = NLopt_opt_ig_cd_function( gv, SS_ref_db); } else if (strcmp( gv.SS_list[index], "cpx") == 0){ diff --git a/src/SS_xeos_PC_ig.h b/src/SS_xeos_PC_ig.h index 06de1cbf..396cb9cc 100755 --- a/src/SS_xeos_PC_ig.h +++ b/src/SS_xeos_PC_ig.h @@ -3,6 +3,27 @@ #include "MAGEMin.h" +struct ss_pc ig_fper_pc_xeos[20] = { +{{0.000000}}, +{{0.050000}}, +{{0.100000}}, +{{0.150000}}, +{{0.200000}}, +{{0.250000}}, +{{0.300000}}, +{{0.350000}}, +{{0.400000}}, +{{0.450000}}, +{{0.500000}}, +{{0.550000}}, +{{0.600000}}, +{{0.650000}}, +{{0.700000}}, +{{0.750000}}, +{{0.800000}}, +{{0.850000}}, +{{0.900000}}, +{{0.950000}}}; struct ss_pc ig_pl4T_pc_xeos[231] = { {{0.0001,0.0001}}, @@ -20199,6 +20220,8 @@ void SS_ig_pc_init_function( PC_ref *SS_pc_xeos, if (strcmp( name, "bi") == 0 ){ SS_pc_xeos[iss].ss_pc_xeos = ig_bi_pc_xeos; } + else if (strcmp( name, "fper") == 0){ + SS_pc_xeos[iss].ss_pc_xeos = ig_fper_pc_xeos; } else if (strcmp( name, "cd") == 0){ SS_pc_xeos[iss].ss_pc_xeos = ig_cd_pc_xeos; } else if (strcmp( name, "cpx") == 0){ diff --git a/src/gss_function.c b/src/gss_function.c index dbe314ba..bfe7378a 100755 --- a/src/gss_function.c +++ b/src/gss_function.c @@ -1834,6 +1834,60 @@ SS_ref G_SS_mp_st_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_i } + +/** + retrieve reference thermodynamic data for igp_fper_S11 +*/ +SS_ref G_SS_ig_fper_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ + + int i, j; + int n_em = SS_ref_db.n_em; + + char *EM_tmp[] = {"per","wu"}; + for (int i = 0; i < SS_ref_db.n_em; i++){ + strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); + }; + + SS_ref_db.W[0] = 13.0; + + + em_data per_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "per", + "equilibrium" ); + + em_data wu_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "wu", + "equilibrium" ); + + SS_ref_db.gbase[0] = per_eq.gb; //tentative correction to fix Stiruxe data + SS_ref_db.gbase[1] = wu_eq.gb; + + SS_ref_db.ElShearMod[0] = per_eq.ElShearMod; + SS_ref_db.ElShearMod[1] = wu_eq.ElShearMod; + + for (i = 0; i < len_ox; i++){ + SS_ref_db.Comp[0][i] = per_eq.C[i]; + SS_ref_db.Comp[1][i] = wu_eq.C[i]; + } + + for (i = 0; i < n_em; i++){ + SS_ref_db.z_em[i] = 1.0; + }; + + SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; + + return SS_ref_db; +} + + /** retrieve reference thermodynamic data for biotite */ @@ -4761,6 +4815,8 @@ SS_ref G_SS_ig_EM_function( global_variable gv, }} else if (strcmp( name, "pl4T") == 0 ){ SS_ref_db = G_SS_ig_pl4T_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);} + else if (strcmp( name, "fper") == 0 ){ + SS_ref_db = G_SS_ig_fper_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } else if (strcmp( name, "spn") == 0 ){ SS_ref_db = G_SS_ig_spn_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } else if (strcmp( name, "g") == 0 ){ diff --git a/src/gss_init_function.c b/src/gss_init_function.c index dba0db33..cc9d9fbd 100755 --- a/src/gss_init_function.c +++ b/src/gss_init_function.c @@ -422,6 +422,21 @@ SS_ref G_SS_mp_mt_init_function(SS_ref SS_ref_db, int EM_database, global_variab /*********************IGNEOUS DATABASE (Holland et al., 2018)**************************/ /**************************************************************************************/ /**************************************************************************************/ +/** + allocate memory for fper +*/ +SS_ref G_SS_ig_fper_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ + + SS_ref_db.is_liq = 0; + SS_ref_db.symmetry = 1; + SS_ref_db.n_sf = 2; + SS_ref_db.n_em = 2; + SS_ref_db.n_w = 1; + SS_ref_db.n_xeos = 1; + SS_ref_db.CstFactor = 0; + + return SS_ref_db; +} /** allocate memory for biotite @@ -910,6 +925,8 @@ SS_ref G_SS_init_EM_function( int ph_id, SS_ref_db = G_SS_ig_hb_init_function(SS_ref_db, EM_database, gv); } else if (strcmp( name, "bi") == 0 ){ SS_ref_db = G_SS_ig_bi_init_function(SS_ref_db, EM_database, gv); } + else if (strcmp( name, "fper") == 0 ){ + SS_ref_db = G_SS_ig_fper_init_function(SS_ref_db, EM_database, gv); } else if (strcmp( name, "ep") == 0 ){ SS_ref_db = G_SS_ig_ep_init_function(SS_ref_db, EM_database, gv); } else if (strcmp( name, "cd") == 0 ){ diff --git a/src/initialize.h b/src/initialize.h index 9216c947..85a61737 100755 --- a/src/initialize.h +++ b/src/initialize.h @@ -129,7 +129,7 @@ global_variable global_variable_alloc( bulk_info *z_b ){ } strcpy(gv.outpath,"./output/"); /** define the outpath to save logs and final results file */ - strcpy(gv.version,"1.3.2 [06/06/2023]"); /** MAGEMin version */ + strcpy(gv.version,"1.3.3 [25/09/2023]"); /** MAGEMin version */ /* generate parameters */ gv.max_n_cp = 128; /** number of considered solution phases */ @@ -290,11 +290,11 @@ typedef struct igneous_datasets { int n_ss; char ox[11][20]; char PP[15][20]; - char SS[13][20]; + char SS[14][20]; - int verifyPC[13]; - int n_SS_PC[13]; - double SS_PC_stp[13]; + int verifyPC[14]; + int n_SS_PC[14]; + double SS_PC_stp[14]; double PC_df_add; double solver_switch_T; @@ -316,14 +316,14 @@ igneous_dataset igneous_db = { 291, /* number of endmembers */ 11, /* number of oxides */ 15, /* number of pure phases */ - 13, /* number of solution phases */ + 14, /* number of solution phases */ {"SiO2" ,"Al2O3","CaO" ,"MgO" ,"FeO" ,"K2O" ,"Na2O" ,"TiO2" ,"O" ,"Cr2O3","H2O" }, {"q" ,"crst" ,"trd" ,"coe" ,"stv" ,"ky" ,"sill" ,"and" ,"ru" ,"sph" ,"wo" ,"pswo" ,"ne" ,"O2" ,"qfm" }, - {"spn" ,"bi" ,"cd" ,"cpx" ,"ep" ,"g" ,"hb" ,"ilm" ,"liq" ,"ol" ,"opx" ,"pl4T" ,"fl" }, + {"spn" ,"bi" ,"cd" ,"cpx" ,"ep" ,"g" ,"hb" ,"ilm" ,"liq" ,"ol" ,"opx" ,"pl4T" ,"fl", "fper" }, - {1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 }, // allow solvus? - {1521 ,1645 ,121 ,4124 ,110 ,1224 ,4950 ,420 ,3099 ,222 ,2495 ,231 ,1 }, // # of pseudocompound - {0.249 ,0.124 ,0.098 ,0.249 ,0.049 ,0.199 ,0.249 ,0.0499 ,0.198 ,0.098 ,0.249 ,0.049 ,1.0 }, // discretization step + {1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 }, // allow solvus? + {1521 ,1645 ,121 ,4124 ,110 ,1224 ,4950 ,420 ,3099 ,222 ,2495 ,231 ,1 ,20 }, // # of pseudocompound + {0.249 ,0.124 ,0.098 ,0.249 ,0.049 ,0.199 ,0.249 ,0.0499 ,0.198 ,0.098 ,0.249 ,0.049 ,1.0 ,0.05 }, // discretization step 4.0, /** max dG under which a phase is considered to be reintroduced */ 673.15, /** max temperature above which PGE solver is active */ diff --git a/src/objective_functions.c b/src/objective_functions.c index 571bc930..c92eefa7 100755 --- a/src/objective_functions.c +++ b/src/objective_functions.c @@ -3056,6 +3056,24 @@ double obj_mp_mt(unsigned n, const double *x, double *grad, void *SS_ref_db){ /*********************IGNEOUS DATABASE (Holland et al., 2018)**************************/ /**************************************************************************************/ /**************************************************************************************/ +/** + Endmember to xeos for fper_S11 +*/ +void p2x_ig_fper(void *SS_ref_db, double eps){ + SS_ref *d = (SS_ref *) SS_ref_db; + + d->iguess[0] = d->p[1]; + + for (int i = 0; i < d->n_xeos; i++){ + if (d->iguess[i] < d->bounds[i][0]){ + d->iguess[i] = d->bounds[i][0]; + } + if (d->iguess[i] > d->bounds[i][1]){ + d->iguess[i] = d->bounds[i][1]; + } + } +} + void p2x_ig_bi(void *SS_ref_db, double eps){ SS_ref *d = (SS_ref *) SS_ref_db; @@ -3730,6 +3748,17 @@ void p2x_mp_st(void *SS_ref_db, double eps){ } } +/** + Update dpdx matrix of fper_S11 +*/ +void dpdx_ig_fper(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = -1.0; + dp_dx[1][0] = 1.0; +} + /** update dpdpx matrix (biotite) */ @@ -3954,6 +3983,15 @@ void px_ig_bi(void *SS_ref_db, const double *x){ p[4] = x[3]; p[5] = x[2]; } +/** + Endmember fraction of fper_S11 +*/ +void px_ig_fper(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double *p = d->p; + p[0] = 1.0 - 1.0*x[0]; + p[1] = x[0]; +} /** update px matrix (cordierite) @@ -4135,6 +4173,70 @@ void px_ig_spn(void *SS_ref_db, const double *x){ p[7] = x[3]; } + +/** + Objective function of fper_S11 +*/ +double obj_ig_fper(unsigned n, const double *x, double *grad, void *SS_ref_db){ + SS_ref *d = (SS_ref *) SS_ref_db; + + int n_em = d->n_em; + double P = d->P; + double T = d->T; + double R = d->R; + + double *gb = d->gb_lvl; + double *mu_Gex = d->mu_Gex; + double *sf = d->sf; + double *mu = d->mu; + px_ig_fper(SS_ref_db,x); + + for (int i = 0; i < n_em; i++){ + mu_Gex[i] = 0.0; + int it = 0; + for (int j = 0; j < d->n_xeos; j++){ + for (int k = j+1; k < n_em; k++){ + mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); + it += 1; + } + } + } + + sf[0] = 1.0*x[0]; + sf[1] = 1.0 - x[0]; + + mu[0] = gb[0] + R*T*creal(clog(sf[1])) + mu_Gex[0]; + mu[1] = gb[1] + R*T*creal(clog(sf[0])) + mu_Gex[1]; + + d->sum_apep = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_apep += d->ape[i]*d->p[i]; + } + d->factor = d->fbc/d->sum_apep; + + d->df_raw = 0.0; + for (int i = 0; i < n_em; i++){ + d->df_raw += mu[i]*d->p[i]; + } + d->df = d->df_raw * d->factor; + + if (grad){ + double *dfx = d->dfx; + double **dp_dx = d->dp_dx; + dpdx_ig_fper(SS_ref_db,x); + for (int i = 0; i < (d->n_xeos); i++){ + dfx[i] = 0.0; + for (int j = 0; j < n_em; j++){ + dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; + } + grad[i] = creal(dfx[i]); + } + } + + return d->df; +} + + /** objective function of biotite */ @@ -5272,6 +5374,9 @@ SS_ref P2X( global_variable gv, if (strcmp( name, "bi") == 0 ){ p2x_ig_bi(&SS_ref_db, eps); } + else if (strcmp( name, "fper") == 0){ + p2x_ig_fper(&SS_ref_db, eps); + } else if (strcmp( name, "cd") == 0){ p2x_ig_cd(&SS_ref_db, eps); } @@ -5422,6 +5527,9 @@ SS_ref PC_function( global_variable gv, if (strcmp( name, "bi") == 0 ){ G0 = obj_ig_bi(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db); } + else if (strcmp( name, "fper") == 0){ + G0 = obj_ig_fper(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db); + } else if (strcmp( name, "cd") == 0){ G0 = obj_ig_cd(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db); } diff --git a/src/objective_functions.h b/src/objective_functions.h index 9d5cdb20..c129d226 100755 --- a/src/objective_functions.h +++ b/src/objective_functions.h @@ -13,7 +13,7 @@ void SS_mp_objective_init_function( obj_type *SS_objective, void SS_um_objective_init_function( obj_type *SS_objective, global_variable gv ); - +void p2x_ig_fper(SS_ref SS_ref_db, double eps); void p2x_ig_bi( SS_ref SS_ref_db, double eps); void p2x_ig_cd( SS_ref SS_ref_db, double eps); void p2x_ig_cpx( SS_ref SS_ref_db, double eps); @@ -58,6 +58,7 @@ void p2x_um_spi( SS_ref SS_ref_db, double eps); void p2x_um_opx( SS_ref SS_ref_db, double eps); void p2x_um_po( SS_ref SS_ref_db, double eps); +double obj_ig_fper(unsigned n, const double *x, double *grad, void *SS_ref_db); double obj_ig_bi(unsigned n, const double *x, double *grad, void *SS_ref_db); double obj_ig_cd(unsigned n, const double *x, double *grad, void *SS_ref_db); double obj_ig_cpx(unsigned n, const double *x, double *grad, void *SS_ref_db); diff --git a/src/simplex_levelling.c b/src/simplex_levelling.c index d94ca1c4..61c3454b 100755 --- a/src/simplex_levelling.c +++ b/src/simplex_levelling.c @@ -52,6 +52,8 @@ void SS_ig_objective_init_function( obj_type *SS_objective, if (strcmp( gv.SS_list[iss], "bi") == 0 ){ SS_objective[iss] = obj_ig_bi; } + else if (strcmp( gv.SS_list[iss], "fper") == 0){ + SS_objective[iss] = obj_ig_fper; } else if (strcmp( gv.SS_list[iss], "cd") == 0){ SS_objective[iss] = obj_ig_cd; } else if (strcmp( gv.SS_list[iss], "cpx") == 0){ From 61d9e5e62fbc62532c208e1a9acd3dec2f4e31c1 Mon Sep 17 00:00:00 2001 From: Seph Date: Mon, 25 Sep 2023 16:25:40 +0200 Subject: [PATCH 2/6] cleaning --- .../SS_Analytical_multi_DB-checkpoint.ipynb | 4480 --------------- ...XEOS_SIMPLEX_SS_GENERATOR-checkpoint.ipynb | 1053 ---- python/EM_extract_from_SS.ipynb | 276 - python/MAGEMin_ol_PC.txt | 0 python/MAGEMin_tc-ds634.txt | 2331 -------- python/P2X.ipynb | 766 --- python/PP_IGNEOUS_get_database_634.ipynb | 373 -- python/PP_IGNEOUS_get_database_635.ipynb | 2692 --------- python/PP_MP-MB_get_database_62.ipynb | 2422 -------- python/Perple_X/hp02ver.dat | 2542 --------- python/Perple_X/hp02ver_raw.dat | 2565 --------- python/SS_Analytical_TC30122020.ipynb | 2766 --------- python/SS_Analytical_multi_DB.ipynb | 5076 ----------------- python/TC_file_readin.ipynb | 1722 ------ python/XEOS_SIMPLEX_SS_GENERATOR.ipynb | 1053 ---- python/database_Igneous_H2018/tc-ds633.txt | 1156 ---- python/database_Igneous_H2018/tc-ds634.txt | 1164 ---- .../tc-ig50NCKFMASHTOCr.txt | 2301 -------- python/deprecated/EM_extract_from_SS.ipynb | 276 - python/deprecated/MAGEMin_ol_PC.txt | 0 python/deprecated/MAGEMin_tc-ds634.txt | 2331 -------- python/deprecated/P2X.ipynb | 766 --- .../PP_IGNEOUS_get_database_634.ipynb | 373 -- .../deprecated/PP_MP-MB_get_database_62.ipynb | 2422 -------- python/deprecated/PP_get_database_634.ipynb | 2680 --------- .../deprecated/SS_Analytical_TC30122020.ipynb | 2766 --------- .../deprecated/SS_Analytical_multi_DB.ipynb | 5076 ----------------- .../XEOS_SIMPLEX_SS_GENERATOR.ipynb | 1053 ---- .../cpxwing-CALIB-NewForm.txt | 802 --- .../igG23_H18w_MAGEMin_descriptions.txt | 1491 ----- .../igG23_THw_MAGEMin_descriptions.txt | 1470 ----- .../igneous_set_full_descriptions_NewForm.txt | 1730 ------ ...tabasite_set_full_descriptions_NewForm.txt | 1593 ------ ...tapelite_set_full_descriptions_NewForm.txt | 1554 ----- python/input_database_TC/tc-ds62.txt | 1024 ---- python/input_database_TC/tc-ds633.txt | 1156 ---- python/input_database_TC/tc-ds634.txt | 1164 ---- python/input_database_TC/tc-ds635.txt | 1164 ---- .../ultraalkaline-CALIB-NewForm-it.txt | 1048 ---- 39 files changed, 66677 deletions(-) delete mode 100755 python/.ipynb_checkpoints/SS_Analytical_multi_DB-checkpoint.ipynb delete mode 100755 python/.ipynb_checkpoints/XEOS_SIMPLEX_SS_GENERATOR-checkpoint.ipynb delete mode 100755 python/EM_extract_from_SS.ipynb delete mode 100644 python/MAGEMin_ol_PC.txt delete mode 100644 python/MAGEMin_tc-ds634.txt delete mode 100755 python/P2X.ipynb delete mode 100755 python/PP_IGNEOUS_get_database_634.ipynb delete mode 100755 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python/deprecated/PP_get_database_634.ipynb delete mode 100755 python/deprecated/SS_Analytical_TC30122020.ipynb delete mode 100755 python/deprecated/SS_Analytical_multi_DB.ipynb delete mode 100755 python/deprecated/XEOS_SIMPLEX_SS_GENERATOR.ipynb delete mode 100755 python/input_database_TC/cpxwing-CALIB-NewForm.txt delete mode 100755 python/input_database_TC/igG23_H18w_MAGEMin_descriptions.txt delete mode 100755 python/input_database_TC/igG23_THw_MAGEMin_descriptions.txt delete mode 100755 python/input_database_TC/igneous_set_full_descriptions_NewForm.txt delete mode 100755 python/input_database_TC/metabasite_set_full_descriptions_NewForm.txt delete mode 100755 python/input_database_TC/metapelite_set_full_descriptions_NewForm.txt delete mode 100755 python/input_database_TC/tc-ds62.txt delete mode 100755 python/input_database_TC/tc-ds633.txt delete mode 100755 python/input_database_TC/tc-ds634.txt delete mode 100755 python/input_database_TC/tc-ds635.txt delete mode 100755 python/input_database_TC/ultraalkaline-CALIB-NewForm-it.txt diff --git a/python/.ipynb_checkpoints/SS_Analytical_multi_DB-checkpoint.ipynb b/python/.ipynb_checkpoints/SS_Analytical_multi_DB-checkpoint.ipynb deleted file mode 100755 index aa62cdc8..00000000 --- a/python/.ipynb_checkpoints/SS_Analytical_multi_DB-checkpoint.ipynb +++ /dev/null @@ -1,4480 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# Code to generate objective function Jacobian matrices from solution models for local minimization\n", - "# it also generates additional set of inequality constraints\n", - "\n", - "# last update 18.11.22, NR\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "\n", - "from sympy import *\n", - "from sympy.printing import print_ccode\n", - "\n", - "# EXPORT\n", - "import os, re\n", - "init_printing()" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [ - 1, - 174, - 198, - 204, - 226, - 252, - 276 - ] - }, - "outputs": [], - "source": [ - "# non linear phase solver, include option to generate ghost points\n", - "def func_bnd_guess(name,bulk):\n", - " eps = 1e-14\n", - " if name == 'bi':\n", - " # def bnd():\n", - " t = 1\n", - " f = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, t),(0, f))\n", - " iguess = [0.15, 0.25, 0.4, 0.17, 0.25]\n", - " \n", - " elif name == 'ksp':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.1, 0.001]\n", - " \n", - " elif name == 'g':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, cr),(0, t))\n", - " iguess = [0.3, 0.2, 0.01, 0.01, 0.001]\n", - "\n", - " elif name == 'ep':\n", - " # def bnd():\n", - " f = 1\n", - " Q = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " Q = eps\n", - " box_bounds = ((0, f), (0, Q))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " elif name == 'pl':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " \n", - " elif name == 'mu':\n", - " # def bnd():\n", - " f = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " \n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, 1),(0, 1))\n", - " iguess = [0.25, 0.6, 0.17, 0.06, 0.004]\n", - " \n", - " elif name == 'ol':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1),(0, 1))\n", - " iguess = [0.4, 0.002, 0.01]\n", - " \n", - " elif name == 'cd':\n", - " # def bnd():\n", - " h = 1\n", - "\n", - " if bulk[10] == 0:\n", - " h = eps\n", - " box_bounds = ((0, 1), (0, h))\n", - " iguess = [0.8, 0.03]\n", - "\n", - " elif name == 'opx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (-1, 1),(0, f),(0, t), (0, cr),(0, 1))\n", - " iguess = [0.05, 0.006, 0.025, 0.032, 0.1, 0.001, 0.001, 0.001] \n", - "\n", - " \n", - " elif name == 'cpx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (0, 1),(-1, 1),(0, f), (0, cr),(0, t), (0, 1))\n", - " iguess = [0.075, 0.1120, 0.05, 0.11, -0.0005, 0.001, 0.001, 0.001, 0.001]\n", - "\n", - " \n", - " elif name == 'spn':\n", - " # def bnd():\n", - " y = 1\n", - " c = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " y = eps\n", - " if bulk[9] == 0:\n", - " c = eps_\n", - " box_bounds = ((0, 1), (0, y),(0, c), (0, t),(-1, 1),(-1, 1), (-1, 1))\n", - " iguess = [0.1, 0.05, 0.05, 0.05, 0.02, 0.02, 0.02]\n", - " \n", - " elif name == 'hb':\n", - " # def bnd():\n", - " f = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1),(0, 1), (0, f),(0, t), (-1, 1),(-1, 1))\n", - " iguess = [0.3, 0.2, 0.01, 0.45, 0.01, 0.8, 0.05, 0.01, -0.01, 0.1]\n", - " \n", - " elif name == 'liq':\n", - " # def bnd():\n", - " hm = 1\n", - " ek = 1\n", - " ti = 1\n", - " h2o = 1\n", - " \n", - " if bulk[7] == 0:#ti\n", - " ti = eps\n", - " if bulk[8] == 0:#chr\n", - " hm = eps\n", - " if bulk[9] == 0:#o\n", - " ek = eps\n", - " if bulk[10] == 0:#h2o\n", - " h2o = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1), (0, hm),(0, ek), (0, ti),(0, 1), (0, 1), (0, h2o))\n", - " iguess = [0.2,0.2,0.1,0.1,0.05,0.001,0.001,0.001,0.001,0.001,0.001]\n", - "\n", - " elif name == 'ilm':\n", - " # def bnd():\n", - " x2 = 0\n", - " if bulk[8] == 0:\n", - " x2 = 1 - eps\n", - "\n", - " box_bounds = ((x2, 1.), (-0.99, 0.99))\n", - " iguess = [0.8, 0.55]\n", - "\n", - " else:\n", - " display('Either phase is not defined or there is a typo')\n", - " \n", - "\n", - " return (box_bounds,iguess)\n", - "\n", - "def digit2index2(eq): \n", - " eq = re.sub(r'[m][u][z]([0-9][0-9])', r'mu[\\1]',str(eq) )\n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9][0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9][0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9][0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9][0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9][0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9][0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[c][o][m][p]([0-9][0-9])', r'chem_comp[\\1]',str(eq) ) \n", - " \n", - " eq = re.sub(r'[m][u][z]([0-9])', r'mu[\\1]',str(eq) ) \n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[c][o][m][p]([0-9])', r'chem_comp[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9])', r'bulk[\\1]',str(eq) ) \n", - "\n", - " eq = re.sub(r'[l][o][g]', r'creal(clog',str(eq) )\n", - " eq = re.sub(r'[)][ ][+][ ][g]', r')) + g',str(eq) )\n", - " eq = re.sub(r'[p][o][w]', r'cpow',str(eq) )\n", - " return(eq) \n", - "\n", - "def replaceSymbols(op,in_var,out_var): \n", - " regin = 'r\\'([' + in_var +']*)\\''\n", - " regout = 'r\\'' + out_var +'\\''\n", - " t0 = re.sub(in_var, out_var,op ) \n", - " return(t0)\n", - "# for make endmembers -> get gb\n", - "def print_em_gb(em,din):\n", - " dout = str(din)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = 'z_b.'+str(i)\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " \n", - " return dout\n", - " \n", - "def print_em_shearM(em,din):\n", - " din_dependent = sympify('0');\n", - " for i in din.free_symbols: \n", - " if i in em:\n", - " r = din.as_independent(i)\n", - " # print(sympify(r[1]))\n", - " din_dependent += (sympify(r[1]))\n", - "\n", - " dout = str(din_dependent)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - "\n", - " return dout\n", - "\n", - "def print_em_C(em,din):\n", - " din_dependent = sympify('0');\n", - " for i in din.free_symbols: \n", - " if i in em:\n", - " r = din.as_independent(i)\n", - " din_dependent += (sympify(r[1]))\n", - "\n", - " dout = str(din_dependent)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " return dout\n", - "\n", - "def print_W(w):\n", - " var = str(W[i])\n", - " var = replaceSymbols(var,'P','z_b.P')\n", - " var = replaceSymbols(var,'T','z_b.T')\n", - " return var\n", - "\n", - "op = ''" - ] - }, - { - "cell_type": "code", - "execution_count": 107, - "metadata": { - "code_folding": [ - 2, - 209, - 375, - 448, - 526, - 627, - 727, - 828, - 890, - 952, - 1097, - 1261, - 1380, - 1560, - 1625 - ] - }, - "outputs": [], - "source": [ - "# ss database igneous _ig\n", - "\n", - "def liq_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 12\n", - "\n", - " W = [0]*66\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " psf = [0]*n_em; \n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - "\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # yct range\n", - " Range[10] = [0,1]; # h2o range\n", - "\n", - " emname = ['q4L','sl1L','wo1L','fo2L','fa2L','jdL','hmL','ekL','tiL','kjL','ctL','h2o1L']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('4* qL + 0.22 - 0.059* P');\n", - " make[1] = sympify('silL + 6.2 - 0.318 *P');\n", - " make[2] = sympify('woL - 0.45 - 0.114 *P');\n", - " make[3] = sympify('2 *foL + 8.67 - 0.131 *P');\n", - " make[4] = sympify('2* faL + 13.7 - 0.055 *P');\n", - " make[5] = sympify('abL - qL + 12.19 - 0.089 *P');\n", - " make[6] = sympify('1/2* hemL + 3.3 - 0.032* P');\n", - " make[7] = sympify('1/2 *eskL + 24.85 + 0.245 *P');\n", - " make[8] = sympify('ruL + 5.58 - 0.489* P');\n", - " make[9] = sympify('kspL - qL + 11.98 - 0.21* P');\n", - " make[10] = sympify('woL + silL - qL - 108.3 + 0.055* T + 0.053 *P');\n", - " make[11] = sympify('h2oL + 3.2 - 0.0039 *T + 0.00087 *P');\n", - "\n", - " \n", - " p[0] = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " p[1] = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " p[2] = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " p[3] = sympify('fo + 3/4*yct*fo');\n", - " p[4] = sympify('fa + 3/4*yct*fa');\n", - " p[5] = sympify('jd + 3/4*yct*jd');\n", - " p[6] = sympify('hm + 3/4*yct*hm');\n", - " p[7] = sympify('ek + 3/4*yct*ek');\n", - " p[8] = sympify('ti + 3/4*yct*ti');\n", - " p[9] = sympify('kj + 3/4*yct*kj');\n", - " p[10] = sympify('yct');\n", - " p[11] = sympify('h2o + 3/4*yct*h2o');\n", - " \n", - " \n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " psl = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " pwo = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " pjd = sympify('jd + 3/4*yct*jd');\n", - " phm = sympify('hm + 3/4*yct*hm');\n", - " pek = sympify('ek + 3/4*yct*ek');\n", - " pti = sympify('ti + 3/4*yct*ti');\n", - " pkj = sympify('kj + 3/4*yct*kj');\n", - " pct = sympify('yct');\n", - " pol = sympify('fo + fa + 3/4*yct*(fo + fa)');\n", - " sumT = sympify('1 - h2o + (-3/4*yct)*h2o');\n", - " mgM = sympify('4*fo');\n", - " feM = sympify('4*fa');\n", - " CaM = sympify('wo');\n", - " AlM = sympify('sl');\n", - " sumM = sympify('4*fo + 4*fa + sl + wo');\n", - " xh = sympify('h2o');\n", - " xv = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pjd, phm, pek, pti, pkj, pct, pol, sumT, mgM, feM, CaM, AlM, sumM, xh, xv];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 9.5 - 0.10*P;\n", - " W[1] = -10.3;\n", - " W[2] = -26.5 - 3.12*P;\n", - " W[3] = -12.0 - 0.55*P;\n", - " W[4] = -15.1 - 0.13*P;\n", - " W[5] = 20.0;\n", - " W[6] = 0;\n", - " W[7] = 24.6;\n", - " W[8] = -17.8 - 0.05*P;\n", - " W[9] = -14.6;\n", - " W[10] = 17.8 - 0.61*P;\n", - " W[11] = -26.5 + 0.85*P;\n", - " W[12] = 2.2;\n", - " W[13] = 2.5;\n", - " W[14] = 16.8;\n", - " W[15] = -5.0;\n", - " W[16] = 0;\n", - " W[17] = 15.2 - 0.04*P;\n", - " W[18] = 7.0;\n", - " W[19] = 4.0;\n", - " W[20] = 23.7 - 0.94*P;\n", - " W[21] = 25.5 + 0.11*P;\n", - " W[22] = 14.0;\n", - " W[23] = -1.2;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 18.0;\n", - " W[27] = -1.1;\n", - " W[28] = 9.5;\n", - " W[29] = 40.3 - 0.86*P;\n", - " W[30] = 18.0;\n", - " W[31] = 1.5;\n", - " W[32] = 0;\n", - " W[33] = 0;\n", - " W[34] = 7.5;\n", - " W[35] = 3.0;\n", - " W[36] = -5.6;\n", - " W[37] = 9.4 - 1.58*P;\n", - " W[38] = 7.5 - 0.05*P;\n", - " W[39] = -30.0;\n", - " W[40] = 0;\n", - " W[41] = 6.7;\n", - " W[42] = 10.0;\n", - " W[43] = -6.5;\n", - " W[44] = 9.2 - 1.58*P;\n", - " W[45] = 10.0;\n", - " W[46] = 0;\n", - " W[47] = 16.5 + 0.14*P;\n", - " W[48] = -5.9;\n", - " W[49] = 7.6;\n", - " W[50] = -8.3 - 0.06*P; \n", - " W[51] = 0;\n", - " W[52] = 0;\n", - " W[53] = 10.0;\n", - " W[54] = 0;\n", - " W[55] = 60.0 - 0.66*P;\n", - " W[56] = 0;\n", - " W[57] = 0;\n", - " W[58] = 0;\n", - " W[59] = 30.0 - 0.66*P; \n", - " W[60] = 9.0;\n", - " W[61] = 0;\n", - " W[62] = 30.0 - 0.60*P;\n", - " W[63] = -5.6;\n", - " W[64] = -0.1 + 0.22*P;\n", - " W[65] = 17.3 + 0.05*P;\n", - "\n", - " v[0] = 100.00;\n", - " v[1] = 120.00;\n", - " v[2] = 140.00;\n", - " v[3] = 240.00;\n", - " v[4] = 100.00;\n", - " v[5] = 120.00;\n", - " v[6] = 100.00;\n", - " v[7] = 100.00;\n", - " v[8] = 100.00;\n", - " v[9] = 100.00;\n", - " v[10] = 100.00;\n", - " v[11] = 100.00;\n", - "\n", - " idm[0] = sympify('xv**2*(sumT**-1)*pq');\n", - " idm[1] = sympify('xv**2*(sumT**-1)*psl*AlM*sumM**-1');\n", - " idm[2] = sympify('xv**2*(sumT**-1)*pwo*CaM*sumM**-1');\n", - " idm[3] = sympify('xv**2*(sumT**-1)*pol*mgM**4*sumM**-4');\n", - " idm[4] = sympify('xv**2*(sumT**-1)*pol*feM**4*sumM**-4');\n", - " idm[5] = sympify('xv**2*(sumT**-1)*pjd');\n", - " idm[6] = sympify('xv**2*(sumT**-1)*phm');\n", - " idm[7] = sympify('xv**2*(sumT**-1)*pek');\n", - " idm[8] = sympify('xv**2*(sumT**-1)*pti');\n", - " idm[9] = sympify('xv**2*(sumT**-1)*pkj');\n", - " idm[10] = sympify('xv**2*(sumT**-1)*pct');\n", - " idm[11] = sympify('xh**2');\n", - " \n", - " sym_sf = ['pq', 'psl', 'pwo', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'pct', 'pol', 'sumT', 'mgM', 'feM', 'CaM', 'AlM', 'sumM', 'xh', 'xv'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - " gbase[11] = sympify('gb12');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o']\n", - " \n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " in_sf = ['pq', 'psl', 'pwo', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'pct', 'pol', 'sumT', 'mgM', 'feM', 'CaM', 'AlM', 'sumM', 'xh', 'xv'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def fl_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # h2o range\n", - " \n", - " emname = ['qfL','slfL','wofL','fofL','fafL','jdfL','hmfL','ekfL','tifL','kjfL','h2o']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('4* qL + 2.1 - 0.051* P');\n", - " make[1] = sympify('silL + 6.72 - 0.313 *P');\n", - " make[2] = sympify('woL + 0.22 - 0.12 *P');\n", - " make[3] = sympify('2* foL + 8.59 - 0.136* P');\n", - " make[4] = sympify('2 *faL + 13.56 - 0.052 *P');\n", - " make[5] = sympify('abL - qL + 12.32 - 0.099 *P');\n", - " make[6] = sympify('1/2 *hemL + 4.05 - 0.077 *P');\n", - " make[7] = sympify('1/2 *eskL + 24.75 + 0.245 *P');\n", - " make[8] = sympify('ruL + 5.6 - 0.489 *P');\n", - " make[9] = sympify('kspL - qL + 12.88 - 0.227 *P');\n", - " make[10] = sympify('H2O');\n", - "\n", - " p[0] = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " p[1] = sympify('sl');\n", - " p[2] = sympify('wo');\n", - " p[3] = sympify('fo');\n", - " p[4] = sympify('fa');\n", - " p[5] = sympify('jd');\n", - " p[6] = sympify('hm');\n", - " p[7] = sympify('ek');\n", - " p[8] = sympify('ti');\n", - " p[9] = sympify('kj');\n", - " p[10] = sympify('h2o');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 0;\n", - " W[1] = 0;\n", - " W[2] = 0;\n", - " W[3] = 0;\n", - " W[4] = 0;\n", - " W[5] = 0;\n", - " W[6] = 0;\n", - " W[7] = 0;\n", - " W[8] = 0;\n", - " W[9] = 59.0 - 0.82*P;\n", - " W[10] = 0;\n", - " W[11] = 0;\n", - " W[12] = 0;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " W[15] = 0;\n", - " W[16] = 0;\n", - " W[17] = 0;\n", - " W[18] = 57.6 - 0.80*P;\n", - " W[19] = 0;\n", - " W[20] = 0;\n", - " W[21] = 0;\n", - " W[22] = 0;\n", - " W[23] = 0;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 72.2 - 0.67*P;\n", - " W[27] = 0;\n", - " W[28] = 0;\n", - " W[29] = 0;\n", - " W[30] = 0;\n", - " W[31] = 0;\n", - " W[32] = 0;\n", - " W[33] = 71.7 - 1.10*P;\n", - " W[34] = 0;\n", - " W[35] = 0;\n", - " W[36] = 0;\n", - " W[37] = 0;\n", - " W[38] = 0;\n", - " W[39] = 71.7 - 1.10*P;\n", - " W[40] = 0;\n", - " W[41] = 0;\n", - " W[42] = 0;\n", - " W[43] = 0;\n", - " W[44] = 57.0 - 0.79*P;\n", - " W[45] = 0;\n", - " W[46] = 0;\n", - " W[47] = 0;\n", - " W[48] = 73.0 - 0.66*P;\n", - " W[49] = 0;\n", - " W[50] = 0;\n", - " W[51] = 73.0 - 0.66*P;\n", - " W[52] = 0;\n", - " W[53] = 75.0 - 0.67*P;\n", - " W[54] = 44.9 - 1.19*P;\n", - " v = 0.0;\n", - "\n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " psl = sympify('sl');\n", - " pwo = sympify('wo');\n", - " pfo = sympify('fo');\n", - " pfa = sympify('fa');\n", - " pjd = sympify('jd');\n", - " phm = sympify('hm');\n", - " pek = sympify('ek');\n", - " pti = sympify('ti');\n", - " pkj = sympify('kj');\n", - " ph2o= sympify('h2o');\n", - " fac = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pfo, pfa, pjd, phm, pek, pti, pkj, ph2o, fac];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('fac*pq');\n", - " idm[1] = sympify('fac*psl');\n", - " idm[2] = sympify('fac*pwo');\n", - " idm[3] = sympify('fac*pfo');\n", - " idm[4] = sympify('fac*pfa');\n", - " idm[5] = sympify('fac*pjd');\n", - " idm[6] = sympify('fac*phm');\n", - " idm[7] = sympify('fac*pek');\n", - " idm[8] = sympify('fac*pti');\n", - " idm[9] = sympify('fac*pkj');\n", - " idm[10] = sympify('ph2o**2');\n", - " \n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o']\n", - "\n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " \n", - " in_sf = ['pq', 'psl', 'pwo', 'pfo', 'pfa', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'ph2o', 'fac'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - "\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def pl4T_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3 # 3 endmembers and 2 compositional variables\n", - "\n", - " W = [0]*3\n", - " v = [0]*3\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " IG[0] = 0.8;\n", - " IG[1] = 0.03;\n", - " \n", - " # Validity bounds (need as many slack variables and Lagrange multiplier as there is range bounds)\n", - " # Dim = n_emm - 1\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - " \n", - " Range[0] = [0,1]; # ca range\n", - " Range[1] = [0,1]; # k range\n", - "\n", - " emname = ['ab','an','san']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('ab');\n", - " make[1] = sympify('an');\n", - " make[2] = sympify('san');\n", - " \n", - " p[0] = sympify('1 - k - ca');\n", - " p[1] = sympify('ca');\n", - " p[2] = sympify('k');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 14.6 - 0.00935*T - 0.04*P;\n", - " W[1] = 24.1 - 0.00957*T + 0.338*P;\n", - " W[2] = 48.5 - 0.13*P;\n", - " v[0] = 0.674;\n", - " v[1] = 0.55;\n", - " v[2] = 1.0;\n", - "\n", - " # Site fractions\n", - " xNaA = sympify('1 - ca - k');\n", - " xCaA = sympify('ca');\n", - " xKA = sympify('k');\n", - " xAlTB = sympify('1/4 + 1/4*ca');\n", - " xSiTB = sympify('3/4 - 1/4*ca');\n", - "\n", - " sf = [xNaA, xCaA, xKA, xAlTB, xSiTB];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - " idm[1] = sympify('2.0*xCaA*xAlTB**(1/2)*xSiTB**(1/2)');\n", - " idm[2] = sympify('1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['ca','k']\n", - " \n", - " in_var = ['ca','k','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " in_sf = ['xNaA', 'xCaA', 'xKA', 'xAlTB', 'xSiTB'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ol_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # Q range\n", - "\n", - " emname = ['mont','fa','fo','cfm']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mont');\n", - " make[1] = sympify('fa');\n", - " make[2] = sympify('fo');\n", - " make[3] = sympify('1/2 *fa + 1/2 *fo');\n", - " \n", - " p[0] = sympify('c');\n", - " p[1] = sympify('-q + x');\n", - " p[2] = sympify('1 - c - q - x + c*x');\n", - " p[3] = sympify('2*q + (-c)*x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 24.;\n", - " W[1] = 38.;\n", - " W[2] = 24.;\n", - " W[3] = 9.;\n", - " W[4] = 4.5;\n", - " W[5] = 4.5; \n", - " v = 0.\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 + q - x');\n", - " xFeM1 = sympify('-q + x');\n", - " xMgM2 = sympify('1 - c - q - x + c*x');\n", - " xFeM2 = sympify('q + x + (-c)*x');\n", - " xCaM2 = sympify('c');\n", - " \n", - " idm2[0] = xMgM1*xCaM2;\n", - " idm2[1] = xFeM1*xFeM2;\n", - " idm2[2] = xMgM1*xMgM2;\n", - " idm2[3] = xMgM1*xFeM2;\n", - " \n", - " sf = [xMgM1, xFeM1, xMgM2, xFeM2, xCaM2];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xCaM2');\n", - " idm[1] = sympify('xFeM1*xFeM2');\n", - " idm[2] = sympify('xMgM1*xMgM2');\n", - " idm[3] = sympify('xMgM1*xFeM2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " \n", - " symb = ['x','c','q']\n", - "\n", - " in_var = ['x','c','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - "\n", - " in_sf = ['xMgM1', 'xFeM1', 'xMgM2', 'xFeM2', 'xCaM2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mu_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # n range\n", - " Range[4] = [0,1]; # c range\n", - "\n", - " emname = ['mu','cel','fcel','pa','mam','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu');\n", - " make[1] = sympify('cel');\n", - " make[2] = sympify('fcel');\n", - " make[3] = sympify('pa');\n", - " make[4] = sympify('ma + 6.5');\n", - " make[5] = sympify('1/2 *andr - 1/2* gr + mu + 25');\n", - " \n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1. - x - y + x*y');\n", - " p[2] = sympify('x + (-x)*y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0. + 0.20*P;\n", - " W[1] = 0. + 0.20*P;\n", - " W[2] = 10.12 + 0.0034*T + 0.353*P;\n", - " W[3] = 35.0;\n", - " W[4] = 0.;\n", - " W[5] = 0.;\n", - " W[6] = 45.0 + 0.25*P;\n", - " W[7] = 50.0;\n", - " W[8] = 0.;\n", - " W[9] = 45.0 + 0.25*P;\n", - " W[10] = 50.0;\n", - " W[11] = 0.;\n", - " W[12] = 15.0;\n", - " W[13] = 30.0;\n", - " W[14] = 35.0;\n", - " v[0] = 0.63;\n", - " v[1] = 0.63;\n", - " v[2] = 0.63;\n", - " v[3] = 0.37;\n", - " v[4] = 0.63;\n", - " v[5] = 0.63;\n", - "\n", - " # Site fractions\n", - " xKA = sympify('1. - c - n');\n", - " xNaA = sympify('n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1. - x - y + x*y');\n", - " xFeM2A = sympify('x + (-x)*y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1. - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1. - 1./2.*c - 1./2.*y');\n", - " xAlT1 = sympify('1./2.*c + 1./2.*y'); \n", - " \n", - " sf = [xKA, xNaA, xCaA, xMgM2A, xFeM2A, xAlM2A, xAlM2B, xFe3M2B, xSiT1, xAlT1];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1');\n", - " idm[1] = sympify('xKA*xMgM2A*xAlM2B*(xSiT1**2)');\n", - " idm[2] = sympify('xKA*xFeM2A*xAlM2B*(xSiT1**2)');\n", - " idm[3] = sympify('4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1');\n", - " idm[4] = sympify('xCaA*xAlM2A*xAlM2B*(xAlT1**2)');\n", - " idm[5] = sympify('4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " symb = ['x','y','f','n','c']\n", - "\n", - " in_var = ['x','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " in_sf = ['xKA', 'xNaA', 'xCaA', 'xMgM2A', 'xFeM2A', 'xAlM2A', 'xAlM2B', 'xFe3M2B', 'xSiT1', 'xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def bi_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # t range\n", - " Range[4] = [0,1]; # Q range\n", - " \n", - " emname =['phl','annm','obi','east','tbi','fbi']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('phl');\n", - " make[1] = sympify('ann - 6');\n", - " make[2] = sympify('1/3 *ann + 2/3 *phl - 6');\n", - " make[3] = sympify('east ');\n", - " make[4] = sympify('- br + phl + ru + 55');\n", - " make[5] = sympify('1/2 *andr + east - 1/2 *gr - 3');\n", - "\n", - " p[0] = sympify('1.0 - f - t - x - y - 2.0/3.0*q + f*x + t*x + x*y');\n", - " p[1] = sympify('-1/3*q + x');\n", - " p[2] = sympify('q -f*x -t*x -x*y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('t');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12.;\n", - " W[1] = 4.;\n", - " W[2] = 10.;\n", - " W[3] = 30.;\n", - " W[4] = 8.;\n", - " W[5] = 8.;\n", - " W[6] = 5.;\n", - " W[7] = 32.;\n", - " W[8] = 13.6;\n", - " W[9] = 7.;\n", - " W[10] = 24.;\n", - " W[11] = 5.6;\n", - " W[12] = 40.0;\n", - " W[13] = 1.0;\n", - " W[14] = 40.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgM3 = sympify('1 - f - t - x - y - 2/3*q + f*x + t*x + x*y');\n", - " xFeM3 = sympify('x + 2/3*q + (-f)*x + (-t)*x + (-x)*y');\n", - " xFe3M3 = sympify('f');\n", - " xTiM3 = sympify('t');\n", - " xAlM3 = sympify('y');\n", - " xMgM12 = sympify('1 + 1/3*q - x');\n", - " xFeM12 = sympify('-1/3*q + x');\n", - " xSiT = sympify('1/2 - 1/2*f - 1/2*y');\n", - " xAlT = sympify('1/2 + 1/2*f + 1/2*y');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " sf = [xMgM3, xFeM3, xFe3M3, xTiM3, xAlM3, xMgM12, xFeM12, xSiT, xAlT, xOHV, xOV];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[1] = sympify(' 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[2] = sympify(' 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[3] = sympify('xAlM3*xMgM12**2*xAlT**2*xOHV**2');\n", - " idm[4] = sympify(' 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2');\n", - " idm[5] = sympify('xFe3M3*xMgM12**2*xAlT**2*xOHV**2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " \n", - " symb = ['x','y','f','t','q']\n", - "\n", - " in_var = ['x','y','f','t','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xMgM3', 'xFeM3', 'xFe3M3', 'xTiM3', 'xAlM3', 'xMgM12', 'xFeM12', 'xSiT', 'xAlT', 'xOHV', 'xOV']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - " \n", - " \n", - " \n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def g_ig():\n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # cr range\n", - " Range[4] = [0,1]; # t range\n", - "\n", - "\n", - " emname = ['py','alm','gr','andr','knom','tig']\n", - " make = [0]*n_em\n", - " make[0] = sympify('py');\n", - " make[1] = sympify('alm');\n", - " make[2] = sympify('gr');\n", - " make[3] = sympify('andr');\n", - " make[4] = sympify('knor + 18.2');\n", - " make[5] = sympify('py + 1/2 *e_per + 1/2 *ru - 1/2 *cor + 46.7 - 0.0173 *T');\n", - " \n", - " \n", - " p[0] = sympify('1 - c - cr - x - 4*t + c*x');\n", - " p[1] = sympify('x + (-c)*x');\n", - " p[2] = sympify('c - f');\n", - " p[3] = sympify('f');\n", - " p[4] = sympify('cr');\n", - " p[5] = sympify('4*t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 4.0 + 0.10*P;\n", - " W[1] = 45.4 - 0.010*T + 0.04*P;\n", - " W[2] = 107.0 - 0.010*T - 0.036*P;\n", - " W[3] = 2.0;\n", - " W[4] = 0;\n", - " W[5] = 17.0 - 0.010*T + 0.10*P;\n", - " W[6] = 65.0 - 0.010*T + 0.039*P;\n", - " W[7] = 6.0 + 0.01*P;\n", - " W[8] = 0;\n", - " W[9] = 2.0;\n", - " W[10] = 1.0 - 0.010*T + 0.18*P;\n", - " W[11] = 0;\n", - " W[12] = 63.0 - 0.010*T + 0.10*P;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 2.50;\n", - " v[3] = 2.50;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - c - x + c*x');\n", - " xFeM1 = sympify('x + (-c)*x');\n", - " xCaM1 = sympify('c');\n", - " xAlM2 = sympify('1 - cr - f - 2*t');\n", - " xCrM2 = sympify('cr');\n", - " xFe3M2 = sympify('f');\n", - " xMgM2 = sympify('t');\n", - " xTiM2 = sympify('t');\n", - "\n", - " sf = [xMgM1, xFeM1, xCaM1, xAlM2, xCrM2, xFe3M2, xMgM2, xTiM2]; \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1**3*xAlM2**2');\n", - " idm[1] = sympify('xFeM1**3*xAlM2**2');\n", - " idm[2] = sympify('xCaM1**3*xAlM2**2');\n", - " idm[3] = sympify('xCaM1**3*xFe3M2**2');\n", - " idm[4] = sympify('xMgM1**3*xCrM2**2');\n", - " idm[5] = sympify('8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " symb = ['x','c','f','cr','t']\n", - " \n", - " in_var = ['x','cr','f','c','t','log'] \n", - " out_var = ['x[0]','x[3]','x[2]','x[1]','x[4]','ln']\n", - " \n", - " in_sf = ['xMgM1', 'xFeM1', 'xCaM1', 'xAlM2', 'xCrM2', 'xFe3M2', 'xMgM2', 'xTiM2']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ep_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # f range\n", - " Range[1] = [0,0.5]; # Q range\n", - "\n", - " emname = ['cz','ep','fep']\n", - " make = [0]*n_em\n", - " make[0] = sympify('cz');\n", - " make[1] = sympify('ep');\n", - " make[2] = sympify('fep');\n", - "\n", - " p[0] = sympify('1 - f - q');\n", - " p[1] = sympify('2*q');\n", - " p[2] = sympify('f - q');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 1.;\n", - " W[1] = 3.;\n", - " W[2] = 1.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeM1 = sympify('f - q');\n", - " xAlM1 = sympify('1 - f + q');\n", - " xFeM3 = sympify('f + q');\n", - " xAlM3 = sympify('1 - f - q');\n", - " \n", - " sf = [xFeM1, xAlM1, xFeM3, xAlM3];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xAlM1*xAlM3');\n", - " idm[1] = sympify('xAlM1*xFeM3');\n", - " idm[2] = sympify('xFeM1*xFeM3');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['f','q']\n", - " \n", - " in_var = ['f','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeM1', 'xAlM1', 'xFeM3', 'xAlM3'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cd_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # h range\n", - "\n", - " emname = ['crd','fcrd','hcrd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('crd');\n", - " make[1] = sympify('fcrd');\n", - " make[2] = sympify('hcrd');\n", - "\n", - " p[0] = sympify('1 - h - x');\n", - " p[1] = sympify('x');\n", - " p[2] = sympify('h');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 6.;\n", - " W[1] = 0.;\n", - " W[2] = 0.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeX = sympify('x');\n", - " xMgX = sympify('1 - x');\n", - " xH2OH = sympify('h');\n", - " xvH = sympify('1 - h');\n", - "\n", - " sf = [xFeX, xMgX, xH2OH, xvH];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgX**2*xvH');\n", - " idm[1] = sympify('xFeX**2*xvH');\n", - " idm[2] = sympify('xMgX**2*xH2OH');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['x','h']\n", - "\n", - " in_var = ['x','h','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeX', 'xMgX', 'xH2OH', 'xvH'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def opx_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 9\n", - " idm2 = []\n", - "\n", - " W = [0]*36\n", - " v = [0]*9\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [-1,1]; # Q range\n", - " Range[4] = [0,1]; # f range\n", - " Range[5] = [0,1]; # t range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # j range\n", - " \n", - "\n", - " emname = ['en','fs','fm','odi','mgts','cren','obuf','mess','ojd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('en');\n", - " make[1] = sympify('fs');\n", - " make[2] = sympify('1/2 *en + 1/2 *fs - 6.6');\n", - " make[3] = sympify('di + 2.8 + 0.005* P');\n", - " make[4] = sympify('mgts');\n", - " make[5] = sympify('mgts + kos - jd - 25.9 + 0.0155* T + 0.05 *P');\n", - " make[6] = sympify('mgts + 1/2 *e_per + 1/2 *ru - 1/2 *cor - 5 - 0.0051 *T - 0.0061* P');\n", - " make[7] = sympify('mgts + acm - jd + 4.8 - 0.089 *P');\n", - " make[8] = sympify('jd + 18.8');\n", - "\n", - " \n", - " p[0] = sympify('1 - c - j + q - x - y + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " p[1] = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-2*q + 2*j*q + (-2*q)*t + (-c)*x + (-t)*x + 2*q*y + x*y');\n", - " p[3] = sympify('c');\n", - " p[4] = sympify('-cr - f + y - 2*t');\n", - " p[5] = sympify('cr');\n", - " p[6] = sympify('2*t');\n", - " p[7] = sympify('f');\n", - " p[8] = sympify('j');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 7.0;\n", - " W[1] = 4.0;\n", - " W[2] = 29.4;\n", - " W[3] = 12.5 - 0.04*P;\n", - " W[4] = 8.0;\n", - " W[5] = 6.0;\n", - " W[6] = 8.0;\n", - " W[7] = 35.0;\n", - " W[8] = 4.0;\n", - " W[9] = 21.5 + 0.08*P;\n", - " W[10] = 11.0 - 0.15*P;\n", - " W[11] = 10.0;\n", - " W[12] = 7.0;\n", - " W[13] = 10.0;\n", - " W[14] = 35.0;\n", - " W[15] = 18.0 + 0.08*P;\n", - " W[16] = 15.0 - 0.15*P;\n", - " W[17] = 12.0;\n", - " W[18] = 8.0;\n", - " W[19] = 12.0;\n", - " W[20] = 35.0;\n", - " W[21] = 75.5 - 0.84*P;\n", - " W[22] = 20.0;\n", - " W[23] = 40.0;\n", - " W[24] = 20.0;\n", - " W[25] = 35.0;\n", - " W[26] = 2.0;\n", - " W[27] = 10.0;\n", - " W[28] = 2.0;\n", - " W[29] = 7.0;\n", - " W[30] = 6.0;\n", - " W[31] = 2.0;\n", - " W[32] = -11.0;\n", - " W[33] = 6.0;\n", - " W[34] = 20.0;\n", - " W[35] = -11.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 1.00;\n", - " v[3] = 1.20;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - j - q + t - x - y + j*q + (-q)*t + j*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + j + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('1 - c - j + q - x + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " xFeM2 = sympify('-q + x + j*q + (-q)*t + (-c)*x + (-j)*x + q*y');\n", - " xCaM2 = sympify('c');\n", - " xNaM2 = sympify('j');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xSiT, xAlT];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xMgM2*xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1*xFeM2*xSiT**(1/2)');\n", - " idm[2] = sympify('xMgM1*xFeM2*xSiT**(1/2)');\n", - " idm[3] = sympify('xMgM1*xCaM2*xSiT**(1/2)');\n", - " idm[4] = sympify('1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[5] = sympify('1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[6] = sympify('2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[7] = sympify('1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[8] = sympify('xAlM1*xNaM2*xSiT**(1/2)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " \n", - " in_var = ['x','y','cr','q','f','t','c','j','log'] \n", - " out_var = ['x[0]','x[1]','x[6]','x[3]','x[4]','x[5]','x[2]','x[7]','ln']\n", - " \n", - " symb = ['x','y','c','q','f','t','cr','j']\n", - " in_sf = ['xMgM1', 'xFeM1', 'xAlM1', 'xFe3M1', 'xCrM1', 'xTiM1', 'xMgM2', 'xFeM2', 'xCaM2', 'xNaM2', 'xSiT', 'xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cpx_ig():\n", - "\n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 10\n", - "\n", - " W = [0]*45\n", - " v = [0]*10\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - "# Validity bounds\n", - " Range = [[0]*2]*(n_em); # declare range\n", - " \n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # o range\n", - " Range[3] = [0,1]; # n range\n", - " Range[4] = [-1,1]; # Q range\n", - " Range[5] = [0,1]; # f range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [0,1]; # k range\n", - " emname = ['di','cfs','cats','crdi','cess','cbuf','jd','cen','cfm','kjd']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('di');\n", - " make[1] = sympify('fs + 2.1 - 0.002 *T + 0.045 *P');\n", - " make[2] = sympify('cats');\n", - " make[3] = sympify('d_cats + kos - jd - 4.9 ');\n", - " make[4] = sympify('d_cats + acm - jd - 3.45');\n", - " make[5] = sympify('d_cats + 1/2 *e_per + 1/2* ru - 1/2* cor - 16.2 - 0.0012* T - 0.005 *P');\n", - " make[6] = sympify('jd');\n", - " make[7] = sympify('en + 3.5 - 0.002 *T + 0.048 *P ');\n", - " make[8] = sympify('1/2 *en + 1/2 *fs - 1.6 - 0.002 *T + 0.0465* P');\n", - " make[9] = sympify('jd - abh + san + 11.7 + 0.6* P '); \n", - " \n", - " p[0] = sympify('1 - k - n - o - y');\n", - " p[1] = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-cr - f + y - 2*t');\n", - " p[3] = sympify('cr');\n", - " p[4] = sympify('f');\n", - " p[5] = sympify('2*t');\n", - " p[6] = sympify('n');\n", - " p[7] = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " p[8] = sympify('-x - 2*q + 2*k*q + 2*n*q + (-2*q)*t + k*x + n*x + o*x + (-t)*x + 2*q*y + x*y');\n", - " p[9] = sympify('k');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 25.8;\n", - " W[1] = 13.0 - 0.06*P;\n", - " W[2] = 8.0;\n", - " W[3] = 8.0;\n", - " W[4] = 8.0;\n", - " W[5] = 26.0;\n", - " W[6] = 29.8;\n", - " W[7] = 20.6;\n", - " W[8] = 26.0;\n", - " \n", - " W[9] = 25.0 - 0.10*P;\n", - " W[10] = 38.3;\n", - " W[11] = 43.3;\n", - " W[12] = 24.0;\n", - " W[13] = 24.0;\n", - " W[14] = 2.3;\n", - " W[15] = 3.5;\n", - " W[16] = 24.0;\n", - " \n", - " W[17] = 2.0;\n", - " W[18] = 2.0;\n", - " W[19] = 6.0;\n", - " W[20] = 6.0;\n", - " W[21] = 45.2 - 0.35*P;\n", - " W[22] = 27.0 - 0.10*P;\n", - " W[23] = 6.0;\n", - " \n", - " W[24] = 2.0;\n", - " W[25] = 6.0;\n", - " W[26] = 3.0;\n", - " W[27] = 52.3;\n", - " W[28] = 40.3;\n", - " W[29] = 3.0;\n", - " \n", - " W[30] = 6.0;\n", - " W[31] = 3.0;\n", - " W[32] = 57.3;\n", - " W[33] = 45.3;\n", - " W[34] = 3.0;\n", - " \n", - " W[35] = 16.0;\n", - " W[36] = 24.0;\n", - " W[37] = 22.0;\n", - " W[38] = 16.0;\n", - " \n", - " W[39] = 40.0;\n", - " W[40] = 40.0;\n", - " W[41] = 28.0;\n", - " \n", - " W[42] = 4.0;\n", - " W[43] = 40.0;\n", - " W[44] = 40.0;\n", - " v[0] = 1.20;\n", - " v[1] = 1.00;\n", - " v[2] = 1.90;\n", - " v[3] = 1.90;\n", - " v[4] = 1.90;\n", - " v[5] = 1.90;\n", - " v[6] = 1.20;\n", - " v[7] = 1.00;\n", - " v[8] = 1.00;\n", - " v[9] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - k - n - q + t - x - y + k*q + n*q + (-q)*t + k*x + n*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + k + n + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " xFeM2 = sympify('-q + k*q + n*q + (-q)*t + o*x + q*y');\n", - " xCaM2 = sympify('1 - k - n - o');\n", - " xNaM2 = sympify('n');\n", - " xKM2 = sympify('k');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xKM2, xSiT, xAlT];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xCaM2*xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1*xFeM2*xSiT**(1/2)');\n", - " idm[2] = sympify('1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[3] = sympify('1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[4] = sympify('1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[5] = sympify('2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[6] = sympify('xAlM1*xNaM2*xSiT**(1/2)');\n", - " idm[7] = sympify('xMgM1*xMgM2*xSiT**(1/2)');\n", - " idm[8] = sympify('xMgM1*xFeM2*xSiT**(1/2)');\n", - " idm[9] = sympify('xAlM1*xKM2*xSiT**(1/2)');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - "\n", - " symb = ['x','y','o','n','q','f','cr','t','k']\n", - "\n", - " in_var = ['x','y','o','n','q','f','cr','t','k','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','ln']\n", - " in_sf = ['xMgM1', 'xFeM1', 'xAlM1', 'xFe3M1', 'xCrM1', 'xTiM1', 'xMgM2', 'xFeM2', 'xCaM2', 'xNaM2', 'xKM2', 'xSiT', 'xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def spn_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " \n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1.]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [0,1]; # t range\n", - " Range[4] = [-1,1]; # Q1 range\n", - " Range[5] = [-1,1]; # Q2 range\n", - " Range[6] = [-1,1]; # Q3 range\n", - "\n", - " emname = ['nsp','isp','nhc','ihc','nmt','imt','pcr','qndm']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('o_sp');\n", - " make[1] = sympify('o_sp + 23.6 - 0.005763 *T');\n", - " make[2] = sympify('o_herc');\n", - " make[3] = sympify('o_herc + 23.6 - 0.005763 *T');\n", - " make[4] = sympify('e_mt + 0 + 0.005763* T');\n", - " make[5] = sympify('e_mt + 0.3');\n", - " make[6] = sympify('picr');\n", - " make[7] = sympify('qnd - 30');\n", - "\n", - " \n", - " p[0] = sympify('1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x');\n", - " p[1] = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x');\n", - " p[2] = sympify('1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y');\n", - " p[3] = sympify('-2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y');\n", - " p[4] = sympify('1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y');\n", - " p[5] = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " p[6] = sympify('c');\n", - " p[7] = sympify('t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = -8.2;\n", - " W[1] = 3.5;\n", - " W[2] = -13.0;\n", - " W[3] = 43.2;\n", - " W[4] = 49.1;\n", - " W[5] = -5.0;\n", - " W[6] = 22.5;\n", - " W[7] = 4.4;\n", - " W[8] = -6.0;\n", - " W[9] = 36.8;\n", - " W[10] = 20.0;\n", - " W[11] = 14.0;\n", - " W[12] = 21.5;\n", - " W[13] = -8.2;\n", - " W[14] = 18.1;\n", - " W[15] = 49.0;\n", - " W[16] = -19.0;\n", - " W[17] = 35.1;\n", - " W[18] = -4.0;\n", - " W[19] = 7.6;\n", - " W[20] = -11.0;\n", - " W[21] = 9.0;\n", - " W[22] = 18.1;\n", - " W[23] = 11.9;\n", - " W[24] = 62.2;\n", - " W[25] = -6.4;\n", - " W[26] = 24.3;\n", - " W[27] = 60.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgT = sympify('1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x');\n", - " xFeT = sympify('1/3*x + 2/3*Q2 + 1/3*t*x');\n", - " xAlT = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y');\n", - " xFe3T = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xMgM = sympify('1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x');\n", - " xFeM = sympify('-1/3*Q2 + 1/3*x + 1/3*t*x');\n", - " xAlM = sympify('2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y');\n", - " xFe3M = sympify('-1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xCrM = sympify('c');\n", - " xTiM = sympify('1/2*t');\n", - "\n", - " sf = [xMgT, xFeT, xAlT, xFe3T, xMgM, xFeM, xAlM, xFe3M, xCrM, xTiM];\n", - "\n", - " idm[0] = sympify(' xMgT*xAlM');\n", - " idm[1] = sympify('2*xAlT*xMgM**(.5)*xAlM**(.5)');\n", - " idm[2] = sympify(' xFeT*xAlM');\n", - " idm[3] = sympify('2*xAlT*xFeM**(.5)*xAlM**(.5)');\n", - " idm[4] = sympify(' xFeT*xFe3M');\n", - " idm[5] = sympify('2*xFe3T*xFeM**(.5)*xFe3M**(.5)');\n", - " idm[6] = sympify(' xMgT*xCrM');\n", - " idm[7] = sympify('2*xMgT*xMgM**(.5)*xTiM**(.5)');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - "\n", - " symb = ['x','y','c','t','Q1','Q2','Q3']\n", - "\n", - " in_var = ['x','y','c','t','Q1','Q2','Q3','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " in_sf = ['xMgT', 'xFeT', 'xAlT', 'xFe3T', 'xMgM', 'xFeM', 'xAlM', 'xFe3M', 'xCrM', 'xTiM'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def hb_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps_hb = symbols('eps')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " v = [0]*11\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # z range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [0,1]; # a range\n", - " Range[4] = [0,1]; # k range\n", - " Range[5] = [0,1]; # c range\n", - " Range[6] = [0,1]; # f range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [-1,1]; # Q1 range\n", - " Range[9] = [-1,1]; # Q2 range\n", - "\n", - " emname = ['tr','tsm','prgm','glm','cumm','grnm','a','b','mrb','kprg','tts']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('tr');\n", - " make[1] = sympify('ts+10');\n", - " make[2] = sympify('parg - 10');\n", - " make[3] = sympify('gl - 3');\n", - " make[4] = sympify('cumm');\n", - " make[5] = sympify('grun - 3');\n", - " make[6] = sympify('3/7 *cumm + 4/7 *grun - 11.2');\n", - " make[7] = sympify('2/7 *cumm + 5/7 *grun - 13.8');\n", - " make[8] = sympify('gl - gr + andr');\n", - " make[9] = sympify('mu - pa + parg - 7.06 + 0.02 *T');\n", - " make[10] = sympify('- 2 *dsp + 2 *ru + ts + 95');\n", - "\n", - " \n", - " p[0] = sympify('-1/2*a + c - f - t - y + z');\n", - " p[1] = sympify('-1/2*a + f + y - z');\n", - " p[2] = sympify('a + (-a)*k');\n", - " p[3] = sympify('-f + z');\n", - " p[4] = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z');\n", - " p[5] = sympify('x - 2*Q2 - 5/2*Q1 + 2*f*Q2 + 2*Q2*t + c*x + (-f)*x + (-t)*x + 2*Q2*y + (-x)*y + x*z');\n", - " p[6] = sympify('Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " p[7] = sympify('2*Q2 + 3/2*Q1 + (-2*f)*Q2 + (-2*Q2)*t + (-c)*x + f*x + t*x + (-2*Q2)*y + x*y + (-x)*z');\n", - " p[8] = sympify('f');\n", - " p[9] = sympify('a*k');\n", - " p[10] = sympify('t'); \n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 20.0;\n", - " W[1] = 25.0;\n", - " W[2] = 65.0;\n", - " W[3] = 45.0;\n", - " W[4] = 75.0;\n", - " W[5] = 57.0;\n", - " W[6] = 63.0;\n", - " W[7] = 52.0;\n", - " W[8] = 30.0;\n", - " W[9] = 85.0;\n", - " W[10] = -40.0;\n", - " W[11] = 25.0;\n", - " W[12] = 70.0;\n", - " W[13] = 80.0;\n", - " W[14] = 70.0;\n", - " W[15] = 72.5;\n", - " W[16] = 20.0;\n", - " W[17] = -40.0;\n", - " W[18] = 35.0;\n", - " W[19] = 50.0;\n", - " W[20] = 90.0;\n", - " W[21] = 106.7;\n", - " W[22] = 94.8;\n", - " W[23] = 94.8;\n", - " W[24] = 40.0;\n", - " W[25] = 8.0;\n", - " W[26] = 15.0;\n", - " W[27] = 100.0;\n", - " W[28] = 113.5;\n", - " W[29] = 100.0;\n", - " W[30] = 111.2;\n", - " W[31] = 0.0;\n", - " W[32] = 54.0;\n", - " W[33] = 75.0;\n", - " W[34] = 33.0;\n", - " W[35] = 18.0;\n", - " W[36] = 23.0;\n", - " W[37] = 80.0;\n", - " W[38] = 87.0;\n", - " W[39] = 100.0;\n", - " W[40] = 12.0;\n", - " W[41] = 8.0;\n", - " W[42] = 91.0;\n", - " W[43] = 96.0;\n", - " W[44] = 65.0;\n", - " W[45] = 20.0;\n", - " W[46] = 80.0;\n", - " W[47] = 94.0;\n", - " W[48] = 95.0;\n", - " W[49] = 90.0;\n", - " W[50] = 94.0;\n", - " W[51] = 95.0;\n", - " W[52] = 50.0;\n", - " W[53] = 50.0;\n", - " W[54] = 35.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.50;\n", - " v[2] = 1.70;\n", - " v[3] = 0.80;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 0.80;\n", - " v[9] = 1.70;\n", - " v[10] = 1.50;\n", - "\n", - " # Site fractions\n", - " xvA = sympify('1 - a');\n", - " xNaA = sympify('a + (-a)*k');\n", - " xKA = sympify('a*k');\n", - " xMgM13 = sympify('1 + Q1 - x');\n", - " xFeM13 = sympify('-Q1 + x');\n", - " xMgM2 = sympify('1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y');\n", - " xFeM2 = sympify('-Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y');\n", - " xAlM2 = sympify('y');\n", - " xFe3M2 = sympify('f');\n", - " xTiM2 = sympify('t');\n", - " xCaM4 = sympify('c');\n", - " xMgM4 = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2 *t + c*x + Q2*y + x*z');\n", - " xFeM4 = sympify('Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " xNaM4 = sympify('z');\n", - " xSiT1 = sympify('1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a');\n", - " xAlT1 = sympify('1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " sf = [xvA, xNaA, xKA, xMgM13, xFeM13, xMgM2, xFeM2, xAlM2, xFe3M2, xTiM2, xCaM4, xMgM4, xFeM4, xNaM4, xSiT1, xAlT1, xOHV, xOV];\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2');\n", - " idm[1] = sympify('2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[2] = sympify('8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[3] = sympify('xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2');\n", - " idm[4] = sympify('xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2');\n", - " idm[5] = sympify('xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[6] = sympify('xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[7] = sympify('xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[8] = sympify('xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2');\n", - " idm[9] = sympify('8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[10] = sympify('2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - " \n", - " symb = ['x','y','z','a','k','c','f','t','Q1','Q2']\n", - "\n", - " in_var = ['x','y','z','a','k','c','f','t','Q1','Q2','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','ln']\n", - " in_sf = ['xvA', 'xNaA', 'xKA', 'xMgM13', 'xFeM13', 'xMgM2', 'xFeM2', 'xAlM2', 'xFe3M2', 'xTiM2', 'xCaM4', 'xMgM4', 'xFeM4', 'xNaM4', 'xSiT1', 'xAlT1', 'xOHV', 'xOV'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ilm_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = ['']*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " make = [0]*n_em;\n", - " make[0] = sympify('d_ilm');\n", - " make[1] = sympify('d_ilm');\n", - " make[2] = sympify('d_hem');\n", - "\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('x - q');\n", - " p[2] = sympify('1 - x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 15.6;\n", - " W[1] = 26.6;\n", - " W[2] = 11.0; \n", - " v = 0.0; \n", - "\n", - " # Site fractions\n", - " xFe2A = sympify('1/2*x + 1/2*q');\n", - " xTiA = sympify('1/2*x - 1/2*q');\n", - " xFe3A = sympify('1 - x');\n", - " xFe2B = sympify('1/2*x - 1/2*q');\n", - " xTiB = sympify('1/2*x + 1/2*q');\n", - " xFe3B = sympify('1 - x');\n", - "\n", - " sf = [xFe2A, xTiA, xFe3A, xFe2B, xTiB, xFe3B];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xFe2A*xTiB');\n", - " idm[1] = sympify('4.*xFe2A**(0.5)*xTiA**(0.5)*xFe2B**(0.5)*xTiB**(0.5)');\n", - " idm[2] = sympify('xFe3A*xFe3B');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['x','q']\n", - "\n", - " in_var = ['x','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFe2A', 'xTiA', 'xFe3A', 'xFe2B', 'xTiB', 'xFe3B']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make\n", - "\n", - "def ilm_TJBH_2019_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " emname = ['oilm','dilm','dhem']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('o_ilm');\n", - " make[1] = sympify('d_ilm + 1.9928 - 0.0021 *T');\n", - " make[2] = sympify('e_hem');\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('i - q');\n", - " p[2] = sympify('1 - i');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 7.05;\n", - " W[1] = 14.3;\n", - " W[2] = 7.25; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeA = sympify('1/2*i + 1/2*q');\n", - " xTiA = sympify('1/2*i - 1/2*q');\n", - " xFe3A = sympify('1 - i');\n", - " xFeB = sympify('1/2*i - 1/2*q');\n", - " xTiB = sympify('1/2*i + 1/2*q');\n", - " xFe3B = sympify('1 - i');\n", - "\n", - " sf = [xFeA, xTiA, xFe3A, xFeB, xTiB, xFe3B];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xFeA**(0.5)*xTiB**(0.5)');\n", - " idm[1] = sympify('2.*xFeA**(0.25)*xTiA**(0.25)*xFeB**(0.25)*xTiB**(0.25)');\n", - " idm[2] = sympify('xFe3A**(0.5)*xFe3B**(0.5)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['i','q']\n", - "\n", - " in_var = ['i','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeA', 'xTiA', 'xFe3A', 'xFeB', 'xTiB', 'xFe3B'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "\n" - ] - }, - { - "cell_type": "code", - "execution_count": 202, - "metadata": { - "code_folding": [ - 2, - 126, - 196, - 312, - 408, - 477, - 585, - 693, - 813, - 904, - 981, - 1070, - 1200, - 1276, - 1355, - 1443 - ] - }, - "outputs": [], - "source": [ - "# ss database metapelite _mp n=15\n", - "\n", - "def liq_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " Range[6] = [0,1];\n", - "\n", - " emname = ['q4L','abL','kspL','anL','slL','fo2L','fa2L','h2oL']\n", - " make = [0]*n_em\n", - " make[0] = sympify('4 *qL')\n", - " make[1] = sympify('abL')\n", - " make[2] = sympify('kspL')\n", - " make[3] = sympify('anL')\n", - " make[4] = sympify('8/5* silL - 23')\n", - " make[5] = sympify('2 *foL - 10')\n", - " make[6] = sympify('2 *faL - 9 - 1.3* P')\n", - " make[7] = sympify('h2oL')\n", - "\n", - " \n", - " p[0] = sympify('q');\n", - " p[1] = sympify('fsp*na');\n", - " p[2] = sympify('fsp*(1 - na)');\n", - " p[3] = sympify('an');\n", - " p[4] = sympify('1 - q - fsp - an - ol - h2o');\n", - " p[5] = sympify('ol*(1 - xc)');\n", - " p[6] = sympify('ol*xc');\n", - " p[7] = sympify('h2o');\n", - " \n", - " # Site fractions\n", - " fac = sympify('1 - h2o');\n", - " pq = sympify('q');\n", - " xab = sympify('fsp*na');\n", - " xksp = sympify('fsp*(1 - na)');\n", - " pan = sympify('an');\n", - " psil = sympify('1 - q - fsp - an - ol - h2o');\n", - " pol = sympify('ol');\n", - " xFe = sympify('xc');\n", - " xMg = sympify('1 - xc');\n", - " ph2o = sympify('h2o');\n", - "\n", - " sf = [fac,pq,xab,xksp,pan,psil,pol,xFe,xMg,ph2o];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12 - 0.4*P\n", - " W[1] = -2 - 0.5*P\n", - " W[2] = 5\n", - " W[3] = 12\n", - " W[4] = 12 - 0.4*P\n", - " W[5] = 14\n", - " W[6] = 17 - 0.5*P\n", - " W[7] = -6 + 3*P\n", - " W[8] = 0\n", - " W[9] = 12\n", - " W[10] = 10\n", - " W[11] = 2\n", - " W[12] = -1.5 - 0.3*P\n", - " W[13] = 0 - 1*P\n", - " W[14] = 12\n", - " W[15] = 12\n", - " W[16] = 12\n", - " W[17] = 9.5 - 0.3*P\n", - " W[18] = 0\n", - " W[19] = 0\n", - " W[20] = 0\n", - " W[21] = 7.5 - 0.5*P\n", - " W[22] = 12\n", - " W[23] = 12\n", - " W[24] = 11\n", - " W[25] = 18\n", - " W[26] = 11 - 0.5*P\n", - " W[27] = 12\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('fac*pq');\n", - " idm[1] = sympify('fac*xab');\n", - " idm[2] = sympify('fac*xksp');\n", - " idm[3] = sympify('fac*pan');\n", - " idm[4] = sympify('fac*psil');\n", - " idm[5] = sympify('fac*pol*xMg**5');\n", - " idm[6] = sympify('fac*pol*xFe**5');\n", - " idm[7] = sympify('ph2o**2');\n", - "\n", - " sym_sf = ['fac', 'pq', 'xab', 'xksp', 'pan', 'psil', 'pol', 'xFe', 'xMg', 'ph2o'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - "\n", - " symb = ['q','fsp','na','an','ol','xc','h2o']\n", - " \n", - " in_var = ['q','fsp','na','an','ol','xc','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " in_sf = ['fac', 'pq', 'xab', 'xksp', 'pan', 'psil', 'pol', 'xFe', 'xMg', 'ph2o'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def pl4tr_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " \n", - " emname = ['ab','san','an']\n", - " make = [0]*n_em\n", - " make[0] = sympify('ab')\n", - " make[1] = sympify('san')\n", - " make[2] = sympify('an')\n", - "\n", - " \n", - " p[0] = sympify('1-k-ca');\n", - " p[1] = sympify('ca');\n", - " p[2] = sympify('k');\n", - "\n", - " \n", - " # Site fractions\n", - " xNaA = sympify('1 - ca - k');\n", - " xCaA =sympify(' ca');\n", - " xKA = sympify('k');\n", - " xAlTB = sympify('1/4 + 1/4*ca');\n", - " xSiTB = sympify('3/4 - 1/4*ca');\n", - " \n", - " sf = [xNaA,xCaA,xKA,xAlTB,xSiTB];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 14.6 - 0.00935*T - 0.04*P\n", - " W[1] = 24.1 - 0.00957*T + 0.338*P\n", - " W[2] = 48.5 - 0.13*P\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - " idm[1] = sympify('2*xCaA*xAlTB**(1/2)*xSiTB**(1/2)');\n", - " idm[2] = sympify('1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - "\n", - " sym_sf = ['xNaA','xCaA','xKA','xAlTB','xSiTB'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['ca','k']\n", - " \n", - " in_var = ['ca','k','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xNaA','xCaA','xKA','xAlTB','xSiTB'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def bi_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 7\n", - "\n", - " W = [0]*21\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " \n", - " emname = ['phl','annm','obi','east','tbi','fbi','mmbi']\n", - " make = [0]*n_em \n", - " make[0] = sympify('phl');\n", - " make[1] = sympify('ann - 3');\n", - " make[2] = sympify('1/3* ann + 2/3 *phl - 3');\n", - " make[3] = sympify('east');\n", - " make[4] = sympify('phl - br + ru + 55');\n", - " make[5] = sympify('east - 1/2* gr + 1/2* andr - 3');\n", - " make[6] = sympify('mnbi - 7.89');\n", - "\n", - " p[0] = sympify('1 - f - m - t - xc - y - 2/3*q + f*xc + 3*m*xc + t*xc + xc*y');\n", - " p[1] = sympify('-1/3*q + xc');\n", - " p[2] = sympify('q + (-f)*xc + (-3*m)*xc + (-t)*xc + (-xc)*y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('t');\n", - " p[5] = sympify('f');\n", - " p[6] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xMgM3 = sympify(' 1 - f - m - t - xc - y - 2/3*q + f*xc + 3*m*xc + t*xc + xc*y');\n", - " xMnM3 = sympify('m');\n", - " xFeM3 = sympify('xc + 2/3*q + (-f)*xc + (-3*m)*xc + (-t)*xc + (-xc)*y');\n", - " xFe3M3 = sympify('f');\n", - " xTiM3 = sympify('t');\n", - " xAlM3 = sympify('y');\n", - " xMgM12 = sympify('1 + 1/3*q - m - xc');\n", - " xMnM12 = sympify('m');\n", - " xFeM12 = sympify('-1/3*q + xc');\n", - " xSiT = sympify('1/2 - 1/2*f - 1/2*y');\n", - " xAlT = sympify('1/2 + 1/2*f + 1/2*y');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - "\n", - " sf = [xMgM3,xMnM3,xFeM3,xFe3M3,xTiM3,xAlM3,xMgM12,xMnM12,xFeM12,xSiT,xAlT,xOHV,xOV];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12\n", - " W[1] = 4\n", - " W[2] = 10\n", - " W[3] = 30\n", - " W[4] = 8\n", - " W[5] = 9\n", - " W[6] = 8\n", - " W[7] = 15\n", - " W[8] = 32\n", - " W[9] = 13.6\n", - " W[10] = 6.3\n", - " W[11] = 7\n", - " W[12] = 24\n", - " W[13] = 5.6\n", - " W[14] = 8.1\n", - " W[15] = 40\n", - " W[16] = 1\n", - " W[17] = 13\n", - " W[18] = 40\n", - " W[19] = 30\n", - " W[20] = 11.6\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('4*xMgM3 *xMgM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[1] = sympify('4*xFeM3 *xFeM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[2] = sympify('4*xFeM3 *xMgM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[3] = sympify('xAlM3 *xMgM12**2 *xAlT**2 *xOHV**2');\n", - " idm[4] = sympify('4*xTiM3 *xMgM12**2 *xSiT *xAlT *xOV**2');\n", - " idm[5] = sympify('xFe3M3 *xMgM12**2 *xAlT**2 *xOHV**2');\n", - " idm[6] = sympify('4*xMnM3 *xMnM12**2 *xSiT *xAlT *xOHV**2');\n", - "\n", - "\n", - " sym_sf = ['xMgM3','xMnM3','xFeM3','xFe3M3','xTiM3','xAlM3','xMgM12','xMnM12','xFeM12','xSiT','xAlT','xOHV','xOV'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - "\n", - " symb = ['xc','m','y','f','t','q']\n", - " \n", - " in_var = ['xc','m','y','f','t','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','ln']\n", - " \n", - " in_sf = ['xMgM3','xMnM3','xFeM3','xFe3M3','xTiM3','xAlM3','xMgM12','xMnM12','xFeM12','xSiT','xAlT','xOHV','xOV'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def g_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1]; \n", - " \n", - " emname = ['py','alm','spss','gr','kho']\n", - " make = [0]*n_em\n", - " make[0] = sympify('py')\n", - " make[1] = sympify('alm')\n", - " make[2] = sympify('spss')\n", - " make[3] = sympify('gr')\n", - " make[4] = sympify('py - gr + andr + 27')\n", - " \n", - " \n", - " p[0] = sympify('1 - m - xc - z + m* xc + xc* z');\n", - " p[1] = sympify('xc + (-m) *xc + (-xc) *z');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('z');\n", - " p[4] = sympify('f');\n", - "\n", - " \n", - " # Site fractions\n", - " xMgX = sympify('1 - f - m - xc - z + m *xc + xc *z');\n", - " xFeX = sympify('xc + (-m) *xc + (-xc) *z');\n", - " xMnX = sympify('m');\n", - " xCaX = sympify('z');\n", - " xAlY = sympify('1 - f');\n", - " xFe3Y = sympify('f');\n", - "\n", - " sf = [xMgX,xFeX,xMnX,xCaX,xAlY,xFe3Y];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 2.5\n", - " W[1] = 2\n", - " W[2] = 31\n", - " W[3] = 5.4\n", - " W[4] = 2\n", - " W[5] = 5\n", - " W[6] = 22.6\n", - " W[7] = 0\n", - " W[8] = 29.4\n", - " W[9] = -15.3\n", - " \n", - " v[0] = 1\n", - " v[1] = 1\n", - " v[2] = 1\n", - " v[3] = 2.7\n", - " v[4] = 1\n", - "\n", - " \n", - " idm[0] = sympify('xMgX**3 *xAlY**2');\n", - " idm[1] = sympify('xFeX**3 *xAlY**2');\n", - " idm[2] = sympify('xMnX**3 *xAlY**2');\n", - " idm[3] = sympify('xCaX**3 *xAlY**2');\n", - " idm[4] = sympify('xMgX**3 *xFe3Y**2');\n", - "\n", - "\n", - " sym_sf = ['xMgX','xFeX','xMnX','xCaX','xAlY','xFe3Y'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - "\n", - " symb = ['xc','z','m','f']\n", - " \n", - " in_var = ['xc','z','m','f','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgX','xFeX','xMnX','xCaX','xAlY','xFe3Y'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ep_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,0.5];\n", - " \n", - " emname = ['cz','ep','fep']\n", - " make = [0]*n_em\n", - " make[0] = sympify('cz')\n", - " make[1] = sympify('ep')\n", - " make[2] = sympify('fep')\n", - "\n", - "\n", - " p[0] = sympify(' 1 - f - q');\n", - " p[1] = sympify(' 2*q');\n", - " p[2] = sympify(' f - q');\n", - "\n", - " # Site fractions\n", - " xFeM1 = sympify('f - q');\n", - " xAlM1 = sympify('1 - f + q');\n", - " xFeM3 = sympify('f + q');\n", - " xAlM3 = sympify('1 - f - q');\n", - " \n", - " sf = [xFeM1,xAlM1,xFeM3,xAlM3];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 1\n", - " W[1] = 3\n", - " W[2] = 1\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xAlM1 *xAlM3');\n", - " idm[1] = sympify('xAlM1 *xFeM3');\n", - " idm[2] = sympify('xFeM1 *xFeM3');\n", - "\n", - " sym_sf = ['xFeM1','xAlM1','xFeM3','xAlM3'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['f','q']\n", - " \n", - " in_var = ['f','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeM1','xAlM1','xFeM3','xAlM3'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ma_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " \n", - " emname = ['mut','celt','fcelt','pat','ma','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu + 1')\n", - " make[1] = sympify('cel + 5')\n", - " make[2] = sympify('fcel + 5')\n", - " make[3] = sympify('pa + 4')\n", - " make[4] = sympify('ma')\n", - " make[5] = sympify('mu - 1/2 *gr + 1/2 *andr + 25')\n", - "\n", - " \n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1 - xc - y + xc *y');\n", - " p[2] = sympify('xc + (-xc) *y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xKA = sympify('1 - c - n');\n", - " xNaA = sympify(' n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1 - xc - y + xc *y');\n", - " xFeM2A = sympify('xc + (-xc) *y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1 - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1 - 1/2 *c - 1/2 *y');\n", - " xAlT1 = sympify('1/2 *c + 1/2 *y');\n", - "\n", - " sf = [xKA,xNaA,xCaA,xMgM2A,xFeM2A,xAlM2A,xAlM2B,xFe3M2B,xSiT1,xAlT1];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0 + 0.2 *P\n", - " W[1] = 0 + 0.2 *P\n", - " W[2] = 10.12 + 0.0034 *T + 0.353 *P\n", - " W[3] = 34\n", - " W[4] = 0\n", - " W[5] = 0\n", - " W[6] = 45 + 0.25 *P\n", - " W[7] = 50\n", - " W[8] = 0\n", - " W[9] = 45 + 0.25 *P\n", - " W[10] = 50\n", - " W[11] = 0\n", - " W[12] = 18\n", - " W[13] = 30\n", - " W[14] = 35\n", - "\n", - " v[0] = 0.63\n", - " v[1] = 0.63\n", - " v[2] = 0.63\n", - " v[3] = 0.37\n", - " v[4] = 0.63\n", - " v[5] = 0.63\n", - "\n", - " idm[0] = sympify('4*xKA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[1] = sympify('xKA *xMgM2A *xAlM2B *xSiT1**2');\n", - " idm[2] = sympify('xKA *xFeM2A *xAlM2B *xSiT1**2');\n", - " idm[3] = sympify('4*xNaA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[4] = sympify('xCaA *xAlM2A *xAlM2B *xAlT1**2');\n", - " idm[5] = sympify('4*xKA *xAlM2A *xFe3M2B *xSiT1 *xAlT1');\n", - "\n", - " sym_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " symb = ['xc','y','f','n','c']\n", - " \n", - " in_var = ['xc','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mu_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " \n", - " emname = ['mut','cel','fcel','pat','ma','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu')\n", - " make[1] = sympify('cel')\n", - " make[2] = sympify('fcel')\n", - " make[3] = sympify('pa')\n", - " make[4] = sympify('ma + 5')\n", - " make[5] = sympify('1/2 *andr - 1/2 *gr + mu + 25')\n", - "\n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1 - xc - y + xc *y');\n", - " p[2] = sympify('xc + (-xc) *y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xKA = sympify('1 - c - n');\n", - " xNaA =sympify(' n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1 - xc - y + xc* y');\n", - " xFeM2A = sympify('xc + (-xc) *y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1 - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1 - 1/2 *c - 1/2 *y');\n", - " xAlT1 = sympify('1/2 *c + 1/2 *y');\n", - "\n", - "\n", - " sf = [xKA,xNaA,xCaA,xMgM2A,xFeM2A,xAlM2A,xAlM2B,xFe3M2B,xSiT1,xAlT1];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0 + 0.2 *P\n", - " W[1] = 0 + 0.2 *P\n", - " W[2] = 10.12 + 0.0034 *T + 0.353 *P\n", - " W[3] = 35\n", - " W[4] = 0\n", - " W[5] = 0\n", - " W[6] = 45 + 0.25 *P\n", - " W[7] = 50\n", - " W[8] = 0\n", - " W[9] = 45 + 0.25 *P\n", - " W[10] = 50\n", - " W[11] = 0\n", - " W[12] = 15\n", - " W[13] = 30\n", - " W[14] = 35\n", - "\n", - " v[0] = 0.63\n", - " v[1] = 0.63\n", - " v[2] = 0.63\n", - " v[3] = 0.37\n", - " v[4] = 0.63\n", - " v[5] = 0.63\n", - "\n", - " idm[0] = sympify('4*xKA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[1] = sympify('xKA *xMgM2A *xAlM2B *xSiT1**2');\n", - " idm[2] = sympify('xKA *xFeM2A *xAlM2B *xSiT1**2');\n", - " idm[3] = sympify('4*xNaA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[4] = sympify('xCaA *xAlM2A *xAlM2B *xAlT1**2');\n", - " idm[5] = sympify('4*xKA *xAlM2A *xFe3M2B *xSiT1 *xAlT1');\n", - "\n", - " sym_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " symb = ['xc','y','f','n','c']\n", - " \n", - " in_var = ['xc','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def opx_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 7\n", - "\n", - " W = [0]*21\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " \n", - " emname = ['en','fs','fm','mgts','fopx','mnopx','odi']\n", - " make = [0]*n_em\n", - " make[0] = sympify('en')\n", - " make[1] = sympify('fs')\n", - " make[2] = sympify('1/2 *en + 1/2 *fs - 6.6')\n", - " make[3] = sympify('mgts')\n", - " make[4] = sympify('mgts - 1/2* gr + 1/2 *andr + 2')\n", - " make[5] = sympify('2* pxmn + 6.68')\n", - " make[6] = sympify('di - 0.1 + 0.000211 *T + 0.005 *P')\n", - "\n", - " p[0] = sympify('1 - 1/2* q - c - f - m - xc - y + 1/2 *c* q + 1/2 *m *q + c* xc + m *xc');\n", - " p[1] = sympify('-1/2* q + xc + 1/2 *c* q + 1/2* m *q + (-f)* xc + (-m)* xc + (-xc) *y');\n", - " p[2] = sympify('q + (-c) *q + (-m) *q + (-c) *xc + f* xc + xc* y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('f');\n", - " p[5] = sympify('m');\n", - " p[6] = sympify('c');\n", - " \n", - " # Site fractions\n", - " xMgM1 = sympify('1 + 1/2 *q - f - m - xc - y + (-1/2 *c) *q + (-1/2 *m)* q + f *xc + m*xc + xc *y');\n", - " xFeM1 = sympify('-1/2* q + xc + 1/2* c *q + 1/2* m *q + (-f)* xc + (-m)* xc + (-xc)*y');\n", - " xMnM1 = sympify('m');\n", - " xFe3M1= sympify('f');\n", - " xAlM1 = sympify('y');\n", - " xMgM2 = sympify('1 - 1/2 *q - c - m - xc + 1/2 *c* q + 1/2 *m *q + c* xc + m*xc');\n", - " xFeM2 = sympify('1/2*q + xc + (-1/2 *c) *q + (-1/2 *m)* q + (-c) *xc + (-m)*xc');\n", - " xMnM2 = sympify('m');\n", - " xCaM2 = sympify('c');\n", - " xSiT = sympify('1 - 1/2* f - 1/2 *y');\n", - " xAlT = sympify('1/2 *f + 1/2* y');\n", - " sf = [xMgM1,xFeM1,xMnM1,xFe3M1,xAlM1,xMgM2,xFeM2,xMnM2,xCaM2,xAlT,xSiT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 7\n", - " W[0] = 4\n", - " W[0] = 13 - 0.15 *P\n", - " W[0] = 11 - 0.15* P\n", - " W[0] = 5\n", - " W[0] = 32.2 + 0.12 *P\n", - " W[0] = 4\n", - " W[0] = 13 - 0.15 *P\n", - " W[0] = 11.6 - 0.15 *P\n", - " W[0] = 4.2\n", - " W[0] = 25.54 + 0.084* P\n", - " W[0] = 17 - 0.15* P\n", - " W[0] = 15 - 0.15 *P\n", - " W[0] = 5.1\n", - " W[0] = 22.54 + 0.084 *P\n", - " W[0] = 1\n", - " W[0] = 12 - 0.15 *P\n", - " W[0] = 75.4 - 0.94 *P\n", - " W[0] = 10.6 - 0.15 *P\n", - " W[0] = 73.4 - 0.94 *P\n", - " W[0] = 24.54 + 0.084* P\n", - "\n", - " v[0] = 1\n", - " v[1] = 1\n", - " v[2] = 1\n", - " v[3] = 1\n", - " v[4] = 1\n", - " v[5] = 1\n", - " v[6] = 1.2\n", - "\n", - " idm[0] = sympify('xMgM1 *xMgM2 *xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1 *xFeM2 *xSiT**(1/2)');\n", - " idm[2] = sympify('xMgM1 *xFeM2 *xSiT**(1/2)');\n", - " idm[3] = sympify('1.4142 *xAlM1 *xMgM2 *xAlT**(1/4) *xSiT**(1/4)');\n", - " idm[4] = sympify('1.4142 *xFe3M1 *xMgM2* xAlT**(1/4) *xSiT**(1/4)');\n", - " idm[5] = sympify('xMnM1 *xMnM2 *xSiT**(1/2)');\n", - " idm[6] = sympify('xMgM1 *xCaM2 *xSiT**(1/2)');\n", - "\n", - " sym_sf = ['xMgM1','xFeM1','xMnM1','xFe3M1','xAlM1','xMgM2','xFeM2','xMnM2','xCaM2','xAlT','xSiT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb6');\n", - " \n", - " symb = ['xc','m','y','f','c','q']\n", - " \n", - " in_var = ['xc','m','y','f','c','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','ln']\n", - " \n", - " in_sf = ['xMgM1','xFeM1','xMnM1','xFe3M1','xAlM1','xMgM2','xFeM2','xMnM2','xCaM2','xAlT','xSiT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def sa_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [-1,1];\n", - " \n", - " emname = ['spr4','spr5','fspm','spro','ospr']\n", - " make = [0]*n_em\n", - " make[0] = sympify('spr4');\n", - " make[1] = sympify('spr5');\n", - " make[2] = sympify('fspr - 2');\n", - " make[3] = sympify('3/4 *fspr + 1/4 *spr4 - 3.5');\n", - " make[4] = sympify('1/2 *andr - 1/2 *gr + spr5 - 16');\n", - " \n", - " p[0] = sympify('1 - 1/4 *q - f - xc - y');\n", - " p[1] = sympify('y');\n", - " p[2] = sympify('xc - 3/4* q + (-f) *xc + (-xc)* y');\n", - " p[3] = sympify('q + f *xc + xc *y');\n", - " p[4] = sympify('f');\n", - "\n", - " # Site fractions\n", - " xMgM3 = sympify('1 - f - xc - y + 3/4 *q + f *xc + xc *y');\n", - " xFeM3 = sympify('xc - 3/4* q + (-f)* xc + (-xc)* y');\n", - " xFe3M3 = sympify('f');\n", - " xAlM3 = sympify('y');\n", - " xMgM456 = sympify('1 - 1/4* q - xc');\n", - " xFeM456 = sympify('1/4 *q + xc');\n", - " xSiT = sympify('1 - f - y');\n", - " xAlT = sympify('f + y');\n", - "\n", - "\n", - " sf = [xMgM3,xFeM3,xFe3M3,xAlM3,xMgM456,xFeM456,xSiT,xAlT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 10 - 0.02 *P\n", - " W[1] = 16\n", - " W[2] = 12\n", - " W[3] = 8 - 0.02 *P\n", - " W[4] = 19 - 0.02 *P\n", - " W[5] = 22 - 0.02 *P\n", - " W[6] = 1\n", - " W[7] = 4\n", - " W[8] = 17.6 - 0.02 *P\n", - " W[9] = 20 - 0.02 *P\n", - "\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xMgM1 *xMgM2 *xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1 *xFeM2 *xSiT**(1/2)');\n", - " idm[2] = sympify('xMgM1 *xFeM2 *xSiT**(1/2)');\n", - " idm[3] = sympify('1.4142 *xAlM1 *xMgM2 *xAlT**(1/4) *xSiT**(1/4)');\n", - " idm[4] = sympify('1.4142 *xFe3M1 *xMgM2* xAlT**(1/4) *xSiT**(1/4)');\n", - "\n", - " sym_sf = ['xMgM3','xFeM3','xFe3M3','xAlM3','xMgM456','xFeM456','xSiT','xAlT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - "\n", - " symb = ['xc','y','f','q']\n", - " \n", - " in_var = ['xc','y','f','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgM3','xFeM3','xFe3M3','xAlM3','xMgM456','xFeM456','xSiT','xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cd_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1];\n", - " \n", - " emname = ['crd','fcrd','hcrd','mncd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('crd');\n", - " make[1] = sympify('fcrd');\n", - " make[2] = sympify('hcrd');\n", - " make[3] = sympify('e_mncrd - 4.21');\n", - "\n", - " \n", - " p[0] = sympify('1 - h - m - xc + m* xc');\n", - " p[1] = sympify('xc + (-m) *xc');\n", - " p[2] = sympify('h');\n", - " p[3] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xFeX = sympify('xc');\n", - " xMgX = sympify('1 - xc');\n", - " xMnX = sympify('m');\n", - " xH2OH = sympify('h');\n", - " xvH = sympify('1 - h');\n", - " \n", - " sf = [xFeX,xMgX,xMnX,xH2OH,xvH];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 8\n", - " W[1] = 0\n", - " W[2] = 6\n", - " W[3] = 9\n", - " W[4] = 7\n", - " W[5] = 6\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xMgX**2 *xvH');\n", - " idm[1] = sympify('xFeX**2 *xvH');\n", - " idm[2] = sympify('xMgX**2 *xH2OH');\n", - " idm[3] = sympify('xMnX**2 *xvH');\n", - " \n", - " sym_sf = ['xFeX','xMgX','xMnX','xH2OH','xvH'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " \n", - " symb = ['xc','m','h']\n", - " \n", - " in_var = ['xc','m','h','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " in_sf = ['xFeX','xMgX','xMnX','xH2OH','xvH'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def st_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1]; \n", - " \n", - " emname = ['mstm','fst','mnstm','msto','mstt']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mst - 8');\n", - " make[1] = sympify('fst');\n", - " make[2] = sympify('mnst - 0.19');\n", - " make[3] = sympify('mst - gr + andr + 9');\n", - " make[4] = sympify('mst - cor + 3/2 *ru + 13');\n", - " \n", - " p[0] = sympify('1 - f - m - xc - 4/3* t + m *xc');\n", - " p[1] = sympify('xc + (-m)* xc');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('f');\n", - " p[4] = sympify('4/3* t');\n", - "\n", - " # Site fractions\n", - " xMgX = sympify('1 - m - xc + m *xc');\n", - " xFeX = sympify('xc + (-m)* xc');\n", - " xMnX = sympify('m');\n", - " xAlY = sympify('1 - f - 4/3* t');\n", - " xFe3Y= sympify('f');\n", - " xTiY = sympify('t');\n", - " xvY = sympify('1/3 *t');\n", - "\n", - " sf = [xMgX,xFeX,xMnX,xAlY,xFe3Y,xTiY,xvY];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 16\n", - " W[1] = 12\n", - " W[2] = 2\n", - " W[3] = 20\n", - " W[4] = 8\n", - " W[5] = 18\n", - " W[6] = 36\n", - " W[7] = 14\n", - " W[8] = 32\n", - " W[9] = 30\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xMgX**4 *xAlY**2');\n", - " idm[1] = sympify('xFeX**4 *xAlY**2');\n", - " idm[2] = sympify('xMnX**4 *xAlY**2');\n", - " idm[3] = sympify('xMgX**4* xFe3Y**2');\n", - " idm[4] = sympify('3.0792 *xMgX**4 *xTiY**(3/2) *xvY**(1/2)');\n", - "\n", - " sym_sf = ['xMgX','xFeX','xMnX','xAlY','xFe3Y','xTiY','xvY'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " \n", - " symb = ['xc','m','f','t']\n", - " \n", - " in_var = ['xc','m','f','t','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgX','xFeX','xMnX','xAlY','xFe3Y','xTiY','xvY'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def chl_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [-1,1];\n", - " Range[5] = [-1,1];\n", - " Range[6] = [-1,1];\n", - " \n", - " emname = ['clin','afchl','ames','daph','ochl1','ochl4','f3clin','mmchl']\n", - " make = [0]*n_em\n", - " make[0] = sympify('clin');\n", - " make[1] = sympify('afchl');\n", - " make[2] = sympify('ames');\n", - " make[3] = sympify('daph');\n", - " make[4] = sympify('afchl - clin + daph + 3');\n", - " make[5] = sympify('afchl - 1/5 *clin + 1/5* daph + 2.4');\n", - " make[6] = sympify('clin - 1/2* gr + 1/2 *andr + 2');\n", - " make[7] = sympify('mnchl - 5.67');\n", - "\n", - " \n", - " p[0] = sympify('-1/4 *q1 - m *+ 2*qal - 5/4 *q4 + 1/4 *m *q1 + 5/4* f *q4 + (-1/4 *q1)* qal + 5/4 *q4 *qal + (-f) *xc + m* xc + (-qal)* xc + 1/4 *q1 *y + 5/4* q4* y + (-xc)* y');\n", - " p[1] = sympify('1 - f - qal - y - 2*xc + 5/4 *q1 + 9/4 *q4 + (-5/4 *m)* q1 + (-9/4* f) *q4 + 5/4 *q1* qal + (-9/4 *q4)* qal + 2*f* xc + qal* xc + (-5/4* q1) *y + (-9/4 *q4)* y + 3*xc *y');\n", - " p[2] = sympify('-qal + y');\n", - " p[3] = sympify('1/4 *q1 + 5/4 *q4 + (-1/4 *m) *q1 + (-5/4* f) *q4 + 1/4* q1* qal + (-5/4 *q4)* qal + f* xc + (-m)* xc + qal* xc + (-1/4* q1)* y + (-5/4 *q4)* y + xc *y');\n", - " p[4] = sympify('-q4 + xc + f *q4 + q4 *qal + (-f) *xc + (-qal)* xc + q4 *y + (-xc)* y');\n", - " p[5] = sympify('xc - 5/4 *q1 - 5/4 *q4 + 5/4* m *q1 + 5/4* f *q4 + (-5/4 *q1)* qal + 5/4 *q4 *qal + (-f)* xc + 5/4* q1* y + 5/4 *q4 *y + (-2*xc) *y');\n", - " p[6] = sympify('f');\n", - " p[7] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xMgM1 = sympify('1 - m + q1 + qal - xc - y + (-m)* q1 + q1 *qal + m *xc + (-qal)*xc + (-q1) *y + xc* y');\n", - " xMnM1 = sympify('m');\n", - " xFeM1 = sympify('-q1 + xc + m* q1 + (-q1)* qal + (-m)* xc + qal* xc + q1 *y + (-xc)* y');\n", - " xAlM1 = sympify('-qal + y');\n", - " xMgM23 = sympify('1 - 1/4 *q1 - 1/4* q4 - m - xc + 1/4 *m *q1 + 1/4 *f *q4 + (-1/4 *q1) *qal + 1/4 *q4 *qal + m *xc + 1/4 *q1* y + 1/4 *q4* y');\n", - " xMnM23 = sympify('m');\n", - " xFeM23 = sympify('1/4* q1 + 1/4 *q4 + xc + (-1/4* m)* q1 + (-1/4 *f) *q4 + 1/4 *q1* qal + (-1/4 *q4)* qal + (-m)* xc + (-1/4 *q1)* y + (-1/4* q4)* y');\n", - " xMgM4 = sympify('1 - f + q4 - qal - xc - y + (-f)* q4 + (-q4) *qal + f *xc + qal *xc + (-q4)* y + xc *y');\n", - " xFeM4 = sympify('-q4 + xc + f* q4 + q4* qal + (-f) *xc + (-qal)* xc + q4* y + (-xc)* y');\n", - " xFe3M4 = sympify('f');\n", - " xAlM4 = sympify('qal + y');\n", - " xSiT2 = sympify('1 - 1/2 *f - y');\n", - " xAlT2 = sympify('1/2* f + y');\n", - " \n", - " \n", - " sf = [xMgM1,xMnM1,xFeM1,xAlM1,xMgM23,xMnM23,xFeM23,xMgM4,xFeM4,xFe3M4,xAlM4,xSiT2,xAlT2];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 17\n", - " W[1] = 17\n", - " W[2] = 20\n", - " W[3] = 30\n", - " W[4] = 21\n", - " W[5] = 2\n", - " W[6] = 6\n", - " W[7] = 16\n", - " W[8] = 37\n", - " W[9] = 20\n", - " W[10] = 4\n", - " W[11] = 15\n", - " W[12] = 23\n", - " W[13] = 30\n", - " W[14] = 29\n", - " W[15] = 13\n", - " W[16] = 19\n", - " W[17] = 17\n", - " W[18] = 18\n", - " W[19] = 33\n", - " W[20] = 22\n", - " W[21] = 4\n", - " W[22] = 24\n", - " W[23] = 28.6\n", - " W[24] = 19\n", - " W[25] = 19\n", - " W[26] = 22\n", - " W[27] = 8\n", - "\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('4*xMgM1 *xMgM23**4 *xAlM4 *xSiT2 *xAlT2');\n", - " idm[1] = sympify('xMgM1 *xMgM23**4 *xMgM4 *xSiT2**2');\n", - " idm[2] = sympify('xAlM1 *xMgM23**4 *xAlM4 *xAlT2**2');\n", - " idm[3] = sympify('4*xFeM1 *xFeM23**4 *xAlM4* xSiT2 *xAlT2');\n", - " idm[4] = sympify('xMgM1 *xFeM23**4 *xFeM4 *xSiT2**2');\n", - " idm[5] = sympify('xFeM1 *xMgM23**4 *xMgM4 *xSiT2**2');\n", - " idm[6] = sympify('4*xMgM1 *xMgM23**4 *xFe3M4 *xSiT2 *xAlT2');\n", - " idm[7] = sympify('4*xMnM1 *xMnM23**4 *xAlM4* xSiT2* xAlT2');\n", - " \n", - " sym_sf = ['xMgM1','xMnM1','xFeM1','xAlM1','xMgM23','xMnM23','xFeM23','xMgM4','xFeM4','xFe3M4','xAlM4','xSiT2','xAlT2'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - "\n", - " symb = ['xc','y','f','m','qal','q1','q4']\n", - " \n", - " in_var = ['xc','y','f','m','qal','q1','q4','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " \n", - " in_sf = ['xMgM1','xMnM1','xFeM1','xAlM1','xMgM23','xMnM23','xFeM23','xMgM4','xFeM4','xFe3M4','xAlM4','xSiT2','xAlT2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ctd_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1];\n", - " \n", - " emname = ['mctd','fctd','mnct','ctdo']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mctd');\n", - " make[1] = sympify('fctd');\n", - " make[2] = sympify('mnctd + 0.66');\n", - " make[3] = sympify('mctd + 1/4 *andr - 1/4 *gr + 13.5');\n", - " \n", - " p[0] = sympify('1 - f - m - xc + m *xc');\n", - " p[1] = sympify('xc + (-m) *xc');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xAlM1A = sympify('1 - f');\n", - " xFe3M1A = sympify('f');\n", - " xFeM1B = sympify('xc + (-m) *xc');\n", - " xMgM1B = sympify('1 - m - xc + m *xc');\n", - " xMnM1B = sympify('m');\n", - "\n", - " sf = [xAlM1A,xFe3M1A,xFeM1B,xMgM1B,xMnM1B];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 4\n", - " W[1] = 3\n", - " W[2] = 1\n", - " W[3] = 3\n", - " W[4] = 5\n", - " W[5] = 4\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xAlM1A**(1/2) *xMgM1B');\n", - " idm[1] = sympify('xAlM1A**(1/2)* xFeM1B');\n", - " idm[2] = sympify('xAlM1A**(1/2) *xMnM1B');\n", - " idm[3] = sympify('xFe3M1A**(1/2)* xMgM1B');\n", - " \n", - " sym_sf = ['xAlM1A','xFe3M1A','xFeM1B','xMgM1B','xMnM1B'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " \n", - " symb = ['xc','m','f']\n", - " \n", - " in_var = ['xc','m','f','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " in_sf = ['xAlM1A','xFe3M1A','xFeM1B','xMgM1B','xMnM1B'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def sp_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " \n", - " emname = ['herc','sp','mt','usp']\n", - " make = [0]*n_em\n", - " make[0] = sympify('herc');\n", - " make[1] = sympify('sp');\n", - " make[2] = sympify('mt');\n", - " make[3] = sympify('usp');\n", - " \n", - " p[0] = sympify('y + (-1 + xc) *(1 + z)');\n", - " p[1] = sympify('(1 - xc)* (1 + z)');\n", - " p[2] = sympify('1 - y - z');\n", - " p[3] = sympify('z');\n", - "\n", - "\n", - " # Site fractions\n", - " xAl = sympify('y');\n", - " xFe3 = sympify('1 - y - z');\n", - " xTi = sympify('z');\n", - " xMg = sympify('1 - xc');\n", - " xFe2 = sympify('xc');\n", - "\n", - " sf = [xAl,xFe3,xTi,xMg,xFe2];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 16\n", - " W[1] = 2\n", - " W[2] = 20\n", - " W[3] = 18\n", - " W[4] = 36\n", - " W[5] = 30\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xAl *xFe2');\n", - " idm[1] = sympify('xAl *xMg');\n", - " idm[2] = sympify('xFe3 *xFe2');\n", - " idm[3] = sympify('xTi *xFe2');\n", - "\n", - "\n", - " sym_sf = ['xAl','xFe3','xTi','xMg','xFe2'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - "\n", - " symb = ['xc','y','z']\n", - " \n", - " in_var = ['xc','y','z','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " \n", - " in_sf = ['xAl','xFe3','xTi','xMg','xFe2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ilm_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [-1,1];\n", - " \n", - " emname = ['oilm','dilm','dhem','geik','pnt']\n", - " make = [0]*n_em\n", - " make[0] = sympify('d_ilm - 13.6075 + 0.009426 *T');\n", - " make[1] = sympify('d_ilm + 1.9928 - 0.0021 *T');\n", - " make[2] = sympify('d_hem');\n", - " make[3] = sympify('geik');\n", - " make[4] = sympify('pnt');\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('-g + i - m - q');\n", - " p[2] = sympify('1 - i');\n", - " p[3] = sympify('g');\n", - " p[4] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xFeA = sympify('-1/2 *g + 1/2 *i - 1/2 *m + 1/2* q');\n", - " xTiA = sympify('-1/2 *g + 1/2 *i - 1/2 *m - 1/2 *q');\n", - " xMgA = sympify('g');\n", - " xMnA = sympify('m');\n", - " xFe3A = sympify('1 - i');\n", - " xFeB = sympify('-1/2 *g + 1/2 *i - 1/2 *m - 1/2 *q');\n", - " xTiB = sympify('1/2 *g + 1/2 *i + 1/2* m + 1/2 *q');\n", - " xFe3B = sympify('1 - i');\n", - "\n", - " sf = [xFeA,xTiA,xMgA,xMnA,xFe3A,xFeB,xTiB,xFe3B];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 15.6\n", - " W[1] = 26.6\n", - " W[2] = 4\n", - " W[3] = 2\n", - " W[4] = 11\n", - " W[5] = 4\n", - " W[6] = 2\n", - " W[7] = 36\n", - " W[8] = 25\n", - " W[9] = 4\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xFeA *xTiB');\n", - " idm[1] = sympify('4*xFeA**(1/2) *xTiA**(1/2)* xFeB**(1/2)* xTiB**(1/2)');\n", - " idm[2] = sympify('xFe3A *xFe3B');\n", - " idm[3] = sympify('xMgA* xTiB');\n", - " idm[4] = sympify('xMnA* xTiB');\n", - " \n", - " sym_sf = ['xFeA','xTiA','xMgA','xMnA','xFe3A','xFeB','xTiB','xFe3B'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - "\n", - " symb = ['i','g','m','q']\n", - " \n", - " in_var = ['i','g','m','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xFeA','xTiA','xMgA','xMnA','xFe3A','xFeB','xTiB','xFe3B'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mt_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " \n", - " emname = ['imt','dmt','usp']\n", - " make = [0]*n_em\n", - " make[0] = sympify('d_mt - 1.8595 + 0.003166 *T');\n", - " make[1] = sympify('d_mt + 1.3305 - 0.001184 *T');\n", - " make[2] = sympify('usp');\n", - "\n", - "\n", - " p[0] = sympify('-2*xc + 3*q');\n", - " p[1] = sympify('3*xc - 3*q');\n", - " p[2] = sympify('1 - xc');\n", - " \n", - " # Site fractions\n", - " xTiM = sympify('1/2 - 1/2 *xc');\n", - " xFe3M = sympify('xc - 1/2 *q');\n", - " xFeM = sympify('1/2 - 1/2 *xc + 1/2* q');\n", - " xFe3T = sympify(' q');\n", - " xFeT = sympify('1 - q');\n", - " \n", - " sf = [xTiM,xFe3M,xFeM,xFe3T,xFeT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 2.4\n", - " W[1] = 1\n", - " W[2] = -5\n", - " v = 0.\n", - "\n", - " idm[0] = sympify('4*xFe3M *xFeM *xFe3T');\n", - " idm[1] = sympify('27/4*xFe3M**(4/3) *xFeM**(2/3) *xFe3T**(2/3) *xFeT**(1/3)');\n", - " idm[2] = sympify('4*xTiM *xFeM *xFeT');\n", - "\n", - " sym_sf = ['xTiM','xFe3M','xFeM','xFe3T','xFeT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['xc','q']\n", - " \n", - " in_var = ['xc','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xTiM','xFe3M','xFeM','xFe3T','xFeT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "op = ''" - ] - }, - { - "cell_type": "code", - "execution_count": 253, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# CHOOSE PHASE\n", - "# bi g ep pl4T mu ol cd opx cpx spn hb liq fl ilm ilm_TJBH_2019\n", - "ss = 'liq_mp'\n", - "\n", - "# output\n", - "db0 = ss[-2:];\n", - "ss0 = ss[:-3];\n", - "\n", - "name = ss+'()'\n", - "sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname = eval(name)\n", - "\n", - "calc_hes = 0;" - ] - }, - { - "cell_type": "code", - "execution_count": 254, - "metadata": { - "code_folding": [ - 0, - 16 - ] - }, - "outputs": [], - "source": [ - "# CALCULATE f0, jac and Hessian\n", - "R = sympify(\"R\");\n", - "T = sympify(\"T\");\n", - "eps = sympify(\"eps\");\n", - "\n", - "phi_p = np.identity(n_em);\n", - "mu_Gex = [0]*n_em;\n", - "mat_muMix = [0]*n_em;\n", - "mu_Total = [0]*n_em;\n", - "mat_phi = [0]*n_em;\n", - "Gsol = 0;\n", - "total_chem_comp = 0;\n", - "\n", - "#declare mu0[ii] and p[ii] again here\n", - "muzx = [0]*n_em\n", - "px = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " px[ii] = sympify('p'+str(ii))\n", - " muzx[ii] = sympify('muz'+str(ii))\n", - "\n", - "if symmetry == 0:\n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - " \n", - " # Second step \n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " sum_v = sum(np.multiply(p,v)) \n", - " mat_phi = np.multiply(p,v)/(sum_v)\n", - " mat_phix= nsimplify(mat_phi,tolerance=10**-12)\n", - "\n", - " mat_phi = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " mat_phi[ii] = sympify('mat_phi'+str(ii))\n", - "\n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - mat_phi[jj])*(phi_p[ii][kk]-mat_phi[kk])*(W[it]*2*v[ii]/(v[jj]+v[kk]) );\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = nsimplify(mu,tolerance=10**-12); \n", - "\n", - "if symmetry == 1:\n", - " mat_phix = []\n", - " \n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - "\n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " \n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - p[jj])*(phi_p[ii][kk]-p[kk])*W[it];\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = mu; \n", - " Gsol = Gsol + px[ii]*muzx[ii];\n", - "\n", - "# nsimplify(mu,tolerance=10**-12)# \n", - "##### GET MU_GEX #######\n", - "########################\n", - "mu_Gexx = [0]*n_em \n", - "for ii in range(0,n_em):\n", - " mu_Gexx[ii] = sympify('mu_Gex'+str(ii))\n", - " \n", - " \n", - "##### GET CHEMICAL POTENTIAL MU = g0 +RTlog(idm) +Gex #####\n", - "###########################################################\n", - "muz = [0]*n_em\n", - "muz0 = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " muz[ii] = (gbase[ii] + mu_Gexx[ii] + R*T*log(idm[ii]))\n", - "\n", - "for i,b in enumerate(muz):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " muz[i] = muz[i].subs(a, float(a)) \n", - " \n", - "for ii in range(0,n_em):\n", - " muz[ii] = ccode(muz[ii])\n", - " \n", - " \n", - "##### MAKE ENDMEMBERS ##### \n", - "########################### \n", - "for i,b in enumerate(make):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " make[i] = make[i].subs(a, float(a)) \n", - " \n", - " \n", - "##### SITE FRACTIONS ##### \n", - "##########################\n", - "sf_size = len(sf)\n", - "sf0 = [0]*sf_size\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " sf0[oo] = -1.0*sf[oo] \n", - "\n", - "for i,b in enumerate(sf):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf[i] = sf[i].subs(a, float(a))\n", - " \n", - "for i,b in enumerate(sf0):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf0[i] = sf0[i].subs(a, float(a)) \n", - " \n", - "for ii, val in enumerate(sf0): \n", - " t0 = str(val)\n", - "\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - " sf0[ii] = t0 \n", - " \n", - " \n", - "##### SITE FRACTIONS FIRST DERIVATIVE ######\n", - "############################################\n", - "sym_list_size = len(sym_list)\n", - "ineq_sf = [['' for xx in range(sym_list_size)] for xx in range(sf_size)]\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " for pi,jj in enumerate(sym_list):\n", - " ineq_sf[oo][pi] = diff(ii,jj); \n", - " ineq_sf[oo][pi] *= -1.0;\n", - " \n", - "for i,b in enumerate(ineq_sf):\n", - " for j,c in enumerate(b):\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " ineq_sf[i][j] = ineq_sf[i][j].subs(a, float(a))\n", - " \n", - "for ii, val in enumerate(ineq_sf):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = str(val0)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " ineq_sf[ii][jj] = t0\n", - "\n", - "\n", - "##### IDEAL MIXING TERM (idm) ######\n", - "####################################\n", - "for i,b in enumerate(idm):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " idm[i] = idm[i].subs(a, float(a))\n", - " \n", - "##### EM FRACTION ######\n", - "######################## \n", - "for i,b in enumerate(pfrac):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " pfrac[i] = pfrac[i].subs(a, float(a))\n", - "\n", - " \n", - "##### EM FRACTION FIRST DERIVATIVE ######\n", - "######################################### \n", - "for i,b in enumerate(dp_dx):\n", - " for j,c in enumerate(b):\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational): \n", - "# dp_dx[i][j] = nsimplify(dp_dx[i][j],tolerance=10**-12)\n", - " dp_dx[i][j] = dp_dx[i][j].subs(a, float(a))\n", - "\n", - "\n", - "\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": 257, - "metadata": { - "code_folding": [], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " \n", - "/**\n", - " Objective function of liq_mp\n", - "*/\n", - "double obj_mp_liq(unsigned n, const double *x, double *grad, void *SS_ref_db){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - "\n", - " int n_em = d->n_em;\n", - " double P = d->P;\n", - " double T = d->T;\n", - " double R = d->R;\n", - "\n", - " double *gb = d->gv_lvl;\n", - " double *mu_Gex = d->mu_Gex;\n", - " double *sf = d->sf;\n", - " double *mu = d->mu;\n", - " double *dfx = d->dfx;\n", - " px_liq_mp(SS_ref_db,x);\n", - "\n", - " for (int i = 0; i < n_em; i++){\n", - " mu_Gex[i] = 0.0;\n", - " int it = 0;\n", - " for (int j = 0; j < d->n_xeos; j++){\n", - " for (int k = j+1; k < n_em; k++){\n", - " mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);\n", - " it += 1;\n", - " }\n", - " }\n", - " }\n", - " \n", - " sf[0] = 1.0 - 1.0*x[6];\n", - " sf[1] = x[0];\n", - " sf[2] = x[1]*x[2];\n", - " sf[3] = x[1]*(1.0 - 1.0*x[2]);\n", - " sf[4] = x[3];\n", - " sf[5] = -1.0*x[3] - 1.0*x[1] - 1.0*x[6] - 1.0*x[4] - 1.0*x[0] + 1.0;\n", - " sf[6] = x[4];\n", - " sf[7] = x[5];\n", - " sf[8] = 1.0 - 1.0*x[5];\n", - " sf[9] = x[6];\n", - " \n", - " \n", - " mu[0] = R*T*creal(clog(sf[0]*sf[1])) + gb[1] + mu_Gex[0];\n", - " mu[1] = R*T*creal(clog(sf[0]*sf[2])) + gb[2] + mu_Gex[1];\n", - " mu[2] = R*T*creal(clog(sf[0]*sf[3])) + gb[3] + mu_Gex[2];\n", - " mu[3] = R*T*creal(clog(sf[0]*sf[4])) + gb[4] + mu_Gex[3];\n", - " mu[4] = R*T*creal(clog(sf[0]*sf[5])) + gb[5] + mu_Gex[4];\n", - " mu[5] = R*T*creal(clog(sf[0]*sf[6]*cpow(sf[8], 5.0))) + gb[6] + mu_Gex[5];\n", - " mu[6] = R*T*creal(clog(sf[0]*sf[6]*cpow(sf[7], 5.0))) + gb[7] + mu_Gex[6];\n", - " mu[7] = R*T*creal(clog(cpow(sf[9], 2.0))) + gb[8] + mu_Gex[7];\n", - " \n", - " d->sum_apep = 0.0;\n", - " for (int i = 0; i < n_em; i++){\n", - " d->sum_apep += d->ape[i]*d->p[i];\n", - " }\n", - " d->factor = d->fbc/d->sum_apep;\n", - "\n", - " d->df_raw = 0.0;\n", - " for (int i = 0; i < n_em; i++){\n", - " d->df_raw += mu[i]*d->p[i];\n", - " }\n", - " d->df = d->df_raw * d->factor;\n", - "\n", - " if (grad){\n", - " double *dfx = d->dfx;\n", - " double **dp_dx = d->dp_dx;\n", - " dpdx_mp_liq(SS_ref_db,x);\n", - " for (int i = 0; i < (d->n_xeos); i++){\n", - " dfx[i] = 0.0;\n", - " for (int j = 0; j < n_em; j++){\n", - " dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];\n", - " }\n", - " grad[i] = creal(dfx[i]);\n", - " }\n", - " }\n", - "\n", - " return d->df;\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# OBJECTIVE FUNCTION (obj_)\n", - "if 0==0:\n", - "\n", - " pout = sf0\n", - "\n", - " for ii, val in enumerate(sf):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - " \n", - " pout2 = muz0\n", - "\n", - " for ii, val in enumerate(muz):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_sf):\n", - " inv = str(in_sf[i])\n", - " outv = str(out_sf[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout2[ii] = t0\n", - " \n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Objective function of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'double obj_'+db0+'_'+ss0+'(unsigned n, const double *x, double *grad, void *SS_ref_db){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n\\n'\n", - " op += os+'int n_em = d->n_em;\\n'\n", - " op += os+'double P = d->P;\\n'\n", - " op += os+'double T = d->T;\\n'\n", - " op += os+'double R = d->R;\\n\\n'\n", - "\n", - " op += os+'double *gb = d->gb_lvl;\\n'\n", - " if (symmetry == 0):\n", - " op += os+'double *mat_phi = d->mat_phi;\\n'\n", - " op += os+'double *mu_Gex = d->mu_Gex;\\n'\n", - " op += os+'double *sf = d->sf;\\n'\n", - " op += os+'double *mu = d->mu;\\n'\n", - " op += os+'double *dfx = d->dfx;\\n'\n", - "\n", - " op += os+'px_'+db0+'_'+ss0+'(SS_ref_db,x);\\n\\n'\n", - " \n", - " if (symmetry == 1):\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'mu_Gex[i] = 0.0;\\n'\n", - " op += os+os+'int it = 0;\\n'\n", - " op += os+os+'for (int j = 0; j < d->n_xeos; j++){\\n'\n", - " op += os+os+os+'for (int k = j+1; k < n_em; k++){\\n'\n", - " op += os+os+os+os+'mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);\\n' \n", - " op += os+os+os+os+'it += 1;\\n' \n", - " op += os+os+os+'}\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+'}\\n'\n", - " \n", - " if (symmetry == 0):\n", - " op += os+'d->sum_v = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n' \n", - " op += os+os+'d->sum_v += d->p[i]*d->v[i];\\n' \n", - " op += os+'}\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v;\\n'\n", - " op += os+'}\\n'\n", - " op += os+'\\n'\n", - " op += os+'for (int i = 0; i < d->n_em; i++){\\n' \n", - " op += os+os+'mu_Gex[i] = 0.0;\\n'\n", - " op += os+os+'int it = 0;\\n'\n", - " op += os+os+'for (int j = 0; j < d->n_xeos; j++){\\n'\n", - " op += os+os+os+'for (int k = j+1; k < d->n_em; k++){\\n' \n", - " op += os+os+os+os+'mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));\\n' \n", - " op += os+os+os+os+'it += 1;\\n'\n", - " op += os+os+os+'}\\n'\n", - " op += os+os+'}\\n'\n", - " op += os+'}\\n'\n", - " \n", - " op += os+'\\n'\n", - " for i,val in enumerate(sf):\n", - " op += os+'sf['+str(i)+'] = '+((pout[i]))+';\\n' \n", - " op += os+'\\n'\n", - " op += os+'\\n'\n", - " for i,val in enumerate(muz):\n", - " op += os+'mu['+str(i)+'] = '+(digit2index2(pout2[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " op += os+'d->sum_apep = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->sum_apep += d->ape[i]*d->p[i];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'d->factor = d->fbc/d->sum_apep;\\n\\n'\n", - "\n", - " op += os+'d->df_raw = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->df_raw += mu[i]*d->p[i];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'d->df = d->df_raw * d->factor;\\n\\n'\n", - "\n", - " op += os+'if (grad){\\n'\n", - " op += os+os+'double *dfx = d->dfx;\\n'\n", - " op += os+os+'double **dp_dx = d->dp_dx;\\n'\n", - " op += os+os+'dpdx_'+db0+'_'+ss0+'(SS_ref_db,x);\\n'\n", - " op += os+os+'for (int i = 0; i < (d->n_xeos); i++){\\n'\n", - " op += os+os+os+'dfx[i] = 0.0;\\n'\n", - " op += os+os+os+'for (int j = 0; j < n_em; j++){\\n'\n", - " op += os+os+os+os+'dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];\\n'\n", - " op += os+os+os+'}\\n'\n", - " op += os+os+os+'grad[i] = creal(dfx[i]);\\n'\n", - " op += os+os+'}\\n'\n", - " op += os+'}\\n\\n'\n", - " op += os+'return d->df;\\n' \n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 251, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": false - }, - "outputs": [], - "source": [ - "# ENDMEMBER FRACTION DERIVATIVE (dpdx)\n", - "if 0==0:\n", - " pout = (dp_dx)\n", - " for ii, val in enumerate(dp_dx):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = (str((val0)))\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii][jj] = t0\n", - "\n", - "\n", - "# op = ''\n", - " os = ' '\n", - " op += '\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Update dpdx matrix of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void dpdx_'+db0+'_'+ss0+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double **dp_dx = d->dp_dx;\\n\\n'\n", - "\n", - " for i,val in enumerate(pout):\n", - " for j,val2 in enumerate(val):\n", - " op += os+'dp_dx['+str(i)+']['+str(j)+'] = '+((pout[i][j]))+'; ' \n", - " op += os+'\\n'\n", - " op += '}\\n'\n", - " \n", - "# print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 200, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": false - }, - "outputs": [], - "source": [ - "# INEQUALITY CONSTRAINTS (sf)\n", - "if 0==0:\n", - " \n", - "# op = ''\n", - " os = ' '\n", - " \n", - " op += '/**\\n'\n", - " op += os + 'Inequality constraints for '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void '+ss+'_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){\\n'\n", - " for ii, val0 in enumerate(ineq_sf):\n", - "# op += os+'double c'+ str(ii)+'(unsigned n, const double *x, double *grad, void *data){\\n' \n", - " op += os+'result['+str(ii)+'] = ( eps_sf + ' + str(sf0[ii])+');\\n' \n", - " op += '\\n' \n", - " op += os+'if (grad) {\\n' \n", - " n = 0;\n", - " for ii, val0 in enumerate(ineq_sf):\n", - " for jj, val1 in enumerate(val0):\n", - " op += os+os+'grad['+str(n)+'] = ' + str((val1)) + ';\\n' \n", - " n += 1\n", - " op += os+'}\\n' \n", - " \n", - " op += '\\n' \n", - " op += os+'return;\\n' \n", - " op += '};\\n' \n", - " op += '\\n' \n", - " \n", - "# print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 191, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# ENDMEMBER FRACTION (px)\n", - "if 0==0:\n", - " pout = p\n", - "\n", - " for ii, val in enumerate(pfrac):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Endmember fraction of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void px_'+db0+'_'+ss0+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double *p = d->p;\\n'\n", - " \n", - " for i,val in enumerate(pfrac):\n", - " op += os+' p['+str(i)+'] = '+((pout[i]))+';\\n' \n", - " op += '}\\n'\n", - " \n" - ] - }, - { - "cell_type": "code", - "execution_count": 110, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "SS_ref G_SS_mp_ilm_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){\n", - " \n", - " int i, j;\n", - " int n_em = SS_ref_db.n_em;\n", - " \n", - " char *EM_tmp[] \t\t= {\"oilm\",\"dilm\",\"dhem\",\"geik\",\"pnt\"};\n", - " for (int i = 0; i < SS_ref_db.n_em; i++){\n", - " strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);\n", - " };\n", - " \n", - " SS_ref_db.W[0] = 15.6;\n", - " SS_ref_db.W[1] = 26.6;\n", - " SS_ref_db.W[2] = 4;\n", - " SS_ref_db.W[3] = 2;\n", - " SS_ref_db.W[4] = 11;\n", - " SS_ref_db.W[5] = 4;\n", - " SS_ref_db.W[6] = 2;\n", - " SS_ref_db.W[7] = 36;\n", - " SS_ref_db.W[8] = 25;\n", - " SS_ref_db.W[9] = 4;\n", - " \n", - " \n", - " em_data ilm_di \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\t\"ilm\", \n", - " \t\t\t\t\t\t\t\t\t\t\"disordered\"\t);\n", - " \n", - " em_data hem_di \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\t\"hem\", \n", - " \t\t\t\t\t\t\t\t\t\t\"disordered\"\t);\n", - " \n", - " em_data geik_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\t\"geik\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " em_data pnt_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\t\"pnt\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " SS_ref_db.gbase[0] \t\t= 0.009426*z_b.T + ilm_di.gb - 13.6075;\n", - " SS_ref_db.gbase[1] \t\t= -0.0021*z_b.T + ilm_di.gb + 1.9928;\n", - " SS_ref_db.gbase[2] \t\t= hem_di.gb;\n", - " SS_ref_db.gbase[3] \t\t= geik_eq.gb;\n", - " SS_ref_db.gbase[4] \t\t= pnt_eq.gb;\n", - " \n", - " SS_ref_db.ElShearMod[0] \t= ilm_di.ElShearMod;\n", - " SS_ref_db.ElShearMod[1] \t= ilm_di.ElShearMod;\n", - " SS_ref_db.ElShearMod[2] \t= hem_di.ElShearMod;\n", - " SS_ref_db.ElShearMod[3] \t= geik_eq.ElShearMod;\n", - " SS_ref_db.ElShearMod[4] \t= pnt_eq.ElShearMod;\n", - " \n", - " for (i = 0; i < len_ox; i++){\n", - " SS_ref_db.Comp[0][i] \t= ilm_di.C[i];\n", - " SS_ref_db.Comp[1][i] \t= ilm_di.C[i];\n", - " SS_ref_db.Comp[2][i] \t= hem_di.C[i];\n", - " SS_ref_db.Comp[3][i] \t= geik_eq.C[i];\n", - " SS_ref_db.Comp[4][i] \t= pnt_eq.C[i];\n", - " }\n", - " \n", - " for (i = 0; i < n_em; i++){\n", - " SS_ref_db.z_em[i] = 1.0;\n", - " };\n", - " \n", - " SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps;\n", - " SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps;\n", - " SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps;\n", - " SS_ref_db.bounds_ref[3][0] = -1.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps;\n", - " \n", - " return SS_ref_db;\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# MAKE ENDMEMBERS\n", - "# if 0==0:\n", - "\n", - "exclude = [sympify('P'),sympify('T')];\n", - "em = [];\n", - "for i in make:\n", - " for key in i.free_symbols:\n", - " if key not in em and key not in exclude:\n", - " em.append(key)\n", - "\n", - "op = ''\n", - "os = ' '\n", - "\n", - "\n", - "op += 'SS_ref G_SS_'+db0+'_'+ss0+'_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){\\n'\n", - "op += os+'\\n'\n", - "op += os+'int i, j;\\n'\n", - "op += os+'int n_em = SS_ref_db.n_em;\\n'\n", - "op += os+'\\n'\n", - "op += os+'char *EM_tmp[] \t\t= {'\n", - "for i,val in enumerate(emname):\n", - " if i < n_em-1:\n", - " op += '\"'+str(val)+'\",'\n", - " else:\n", - " op += '\"'+str(val)+'\"'\n", - "op += '};\\n'\n", - "op += os+'for (int i = 0; i < SS_ref_db.n_em; i++){\\n'\n", - "op += os+os+'strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);\\n'\n", - "op += os+'};\\n'\n", - "\n", - "op += os+'\\n'\n", - "for i in range(0,len(W)):\n", - " op += os+'SS_ref_db.W['+str(i)+'] = '+print_W(W[i])+';\\n'\n", - "op += os+'\\n'\n", - "if (type(v) != float):\n", - " for i in range(0,len(v)):\n", - " op += os+'SS_ref_db.v['+str(i)+'] = '+str(v[i])+';\\n'\n", - " op += os+'\\n'\n", - "op += os+'\\n'\n", - "for i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " opt = 'disordered'\n", - " suf = 'di';\n", - " name = str(i)[2:] \n", - " elif (str(i)[0:2] == 'o_'):\n", - " opt = 'ordered'\n", - " suf = 'or';\n", - " name = str(i)[2:] \n", - " elif (str(i)[0:2] == 'e_'):\n", - " opt = 'equilibrium'\n", - " suf = 'eq';\n", - " name = str(i)[2:] \n", - " else:\n", - " opt = 'equilibrium'\n", - " suf = 'eq';\n", - " name = str(i)\n", - " \n", - " op += os+'em_data '+name+'_'+suf+' \t\t= get_em_data(\t\tEM_database, \\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tlen_ox,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tz_b,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\t\"'+name+'\", \\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\t\"'+opt+'\"\t);\\n'\n", - " op += os+'\\n'\n", - " \n", - "for i in range(0,n_em):\n", - " op += os+ 'SS_ref_db.gbase['+str(i)+'] \t\t= '+print_em_gb(em,make[i])+';\\n'\n", - "op += os+'\\n'\n", - "\n", - "for i in range(0,n_em):\n", - " op += os+ 'SS_ref_db.ElShearMod['+str(i)+'] \t= '+print_em_shearM(em,make[i])+';\\n'\n", - "op += os+'\\n'\n", - "\n", - "op += os+'for (i = 0; i < len_ox; i++){\\n'\n", - "for i in range(0,n_em):\n", - " op += os+os+ 'SS_ref_db.Comp['+str(i)+'][i] \t= '+print_em_C(em,make[i])+';\\n'\n", - "op += os+'}\\n'\n", - "op += os+'\\n'\n", - "op += os+'for (i = 0; i < n_em; i++){\\n'\n", - "op += os+os+'SS_ref_db.z_em[i] = 1.0;\\n'\n", - "op += os+'};\\n'\n", - "op += os+'\\n'\n", - "for i in range(0,n_em-1):\n", - " op += os+ 'SS_ref_db.bounds_ref['+str(i)+'][0] = '+str(float(Range[i][0]))+'+eps; SS_ref_db.bounds_ref['+str(i)+'][1] = '+str(float(Range[i][1]))+'-eps;\\n'\n", - "op += os+'\\n'\n", - "op += os+'return SS_ref_db;\\n'\n", - "op += '}\\n'\n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 113, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "/**\n", - " allocate memory for ilm_mp\n", - "*/\n", - "SS_ref G_SS_mp_ilm_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){\n", - " \n", - " SS_ref_db.is_liq = 0;\n", - " SS_ref_db.symmetry = 1;\n", - " SS_ref_db.n_sf = 8;\n", - " SS_ref_db.n_em = 5;\n", - " SS_ref_db.n_w = 10;\n", - " SS_ref_db.n_xeos = 4;\n", - " SS_ref_db.CstFactor = 0;\n", - " \n", - " return SS_ref_db;\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# SOLUTION PHASE MEMORY SIZE\n", - "if 0==0:\n", - " \n", - " op = ''\n", - " os = ' '\n", - " \n", - " op += '/**\\n'\n", - " op += os+'allocate memory for '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'SS_ref G_SS_'+db0+'_'+ss0+'_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){\\n'\n", - " op += os+'\\n'\n", - " op += os+'SS_ref_db.is_liq = '+'0'+';\\n' \n", - " op += os+'SS_ref_db.symmetry = '+str(symmetry)+';\\n' \n", - " op += os+'SS_ref_db.n_sf = '+str(len(sf))+';\\n' \n", - " op += os+'SS_ref_db.n_em = '+str(len(p))+';\\n' \n", - " if symmetry == 0:\n", - " op += os+'SS_ref_db.n_v = '+str(len(v))+';\\n' \n", - " op += os+'SS_ref_db.n_w = '+str(len(W))+';\\n' \n", - " op += os+'SS_ref_db.n_xeos = '+str(len(p)-1)+';\\n' \n", - " op += os+'SS_ref_db.CstFactor = 0;\\n' \n", - " op += os+'\\n'\n", - " op += os+'return SS_ref_db;\\n' \n", - " op += '}\\n' \n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/.ipynb_checkpoints/XEOS_SIMPLEX_SS_GENERATOR-checkpoint.ipynb b/python/.ipynb_checkpoints/XEOS_SIMPLEX_SS_GENERATOR-checkpoint.ipynb deleted file mode 100755 index dec6f366..00000000 --- a/python/.ipynb_checkpoints/XEOS_SIMPLEX_SS_GENERATOR-checkpoint.ipynb +++ /dev/null @@ -1,1053 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# code to generate discrete solution model points\n", - "# and to save a list \"C function\" of compositional variables points \n", - "\n", - "# last update 25.01.22, NR\n", - "\n", - "# Igneous dataset Holland et al., 2018\n", - "# update tc634 + pl4T (Holland et al., 2020)\n", - "\n", - "import numpy as np" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": { - "code_folding": [ - 2, - 19, - 38, - 55, - 73, - 92, - 112, - 139, - 167, - 191, - 211, - 240, - 272, - 306, - 346, - 388, - 423, - 437, - 455, - 464, - 476, - 488, - 500, - 510, - 519, - 528, - 537, - 552, - 570, - 586 - ] - }, - "outputs": [], - "source": [ - "# list of solution models\n", - "# site fractions ok?\n", - "def pli(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " ca = x[0];\n", - " k = x[1];\n", - "\n", - " sf[0] = 1 - k - ca\n", - " sf[1] = ca\n", - " sf[2] = k\n", - "\n", - " for i in range(0,3):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def pl4T(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " ca = x[0];\n", - " k = x[1];\n", - "\n", - " sf[0] = -1.0*ca - 1.0*k + 1.0;\n", - " sf[1] = ca;\n", - " sf[2] = k;\n", - " sf[3] = 0.25*ca + 0.25;\n", - " sf[4] = 0.75 - 0.25*ca;\n", - "\n", - " for i in range(0,5):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ksp(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " na = x[0];\n", - " ca = x[1];\n", - "\n", - " sf[0] = 1 - ca - na\n", - " sf[1] = na\n", - " sf[2] = ca\n", - "\n", - " for i in range(0,3):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ep(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " f = x[0];\n", - " Q = x[1];\n", - "\n", - " sf[0] = f - Q\n", - " sf[1] = 1 - f + Q\n", - " sf[2] = f + Q\n", - " sf[3] = 1 - f - Q\n", - "\n", - " for i in range(0,4):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def cd(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " h = x[1];\n", - "\n", - " sf[0] = x1\n", - " sf[1] = 1 - x1\n", - " sf[2] = h\n", - " sf[3] = 1 - h\n", - " \n", - " \n", - " for i in range(0,4):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ol(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " c = x[1];\n", - " Q = x[2];\n", - "\n", - " sf[0] = 1 + Q - x1\n", - " sf[1] = -Q + x1\n", - " sf[2] = 1 - c - Q - x1 + c*x1\n", - " sf[3] = Q + x1 + (-c)*x1\n", - " sf[4] = c\n", - " \n", - " for i in range(0,5):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def mu(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " f = x[2];\n", - " n = x[3];\n", - " c = x[4];\n", - "\n", - " sf[0] = 1. - c - n\n", - " sf[1] = n\n", - " sf[2] = c\n", - " sf[3] = 1. - x1 - y + x1*y\n", - " sf[4] = x1 + (-x1)*y\n", - " sf[5] = y\n", - " sf[6] = 1. - f\n", - " sf[7] = f\n", - " sf[8] = 1. - 1./2.*c - 1./2.*y\n", - " sf[9] = 1./2.*c + 1./2.*y \n", - " \n", - " for i in range(0,10):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def bi(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " f = x[2];\n", - " t = x[3];\n", - " Q = x[4];\n", - "\n", - " sf[0] = 1 - f - t - x1 - y - 2/3*Q + f*x1 + t*x1 + x1*y\n", - " sf[1] = x1 + 2/3*Q + (-f)*x1 + (-t)*x1 + (-x1)*y\n", - " sf[2] = f\n", - " sf[3] = t\n", - " sf[4] = y\n", - " sf[5] = 1 + 1/3*Q - x1\n", - " sf[6] = -1/3*Q + x1\n", - " sf[7] = 1/2 - 1/2*f - 1/2*y\n", - " sf[8] = 1/2 + 1/2*f + 1/2*y\n", - " sf[9] = 1 - t\n", - " sf[10] = t\n", - " \n", - " for i in range(0,11):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def g(x):\n", - "\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " c = x[1];\n", - " f = x[2];\n", - " cr = x[3];\n", - " t = x[4];\n", - "\n", - " sf[0] = 1 - c - x1 + c*x1\n", - " sf[1] = x1 + (-c)*x1\n", - " sf[2] = c\n", - " sf[3] = 1 - cr - f - 2*t\n", - " sf[4] = cr\n", - " sf[5] = f\n", - " sf[6] = t\n", - " \n", - " for i in range(0,7):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ilm(x):\n", - "\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " Q = x[1];\n", - "\n", - " sf[0] = 1/2*x1 + 1/2*Q\n", - " sf[1] = 1/2*x1 - 1/2*Q\n", - " sf[2] = 1 - x1\n", - " sf[3] = 1/2*x1 - 1/2*Q\n", - " sf[4] = 1/2*x1 + 1/2*Q\n", - " sf[5] = 1 - x1\n", - " \n", - " for i in range(0,6):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def spn(x):\n", - "# p = [0.,0.,0.,0.,0.,0.,0.,0.];\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " y = x[1];\n", - " c = x[2];\n", - " t = x[3];\n", - " Q1 = x[4];\n", - " Q2 = x[5];\n", - " Q3 = x[6];\n", - "\n", - " sf[0] = 2./3.*Q1 - 1./3.*t*x1 + 1./3.*t - 1./3.*x1 + 1./3.;\n", - " sf[1] = 2./3.*Q2 + 1./3.*t*x1 + 1./3.*x1;\n", - " sf[2] = -2./3.*Q1 - 2./3.*Q2 - 2./3.*Q3 + 2./3.*c*y + 2./3.*t*y - 1./3.*t - 2./3.*y + 2./3.;\n", - " sf[3] = 2./3.*Q3 - 2./3.*c*y - 2./3.*t*y + 2./3.*y;\n", - " sf[4] = -1./3.*Q1 - 1./3.*t*x1 + 1./3.*t - 1./3.*x1 + 1./3.;\n", - " sf[5] = -1./3.*Q2 + 1./3.*t*x1 + 1./3.*x1;\n", - " sf[6] = 1./3.*Q1 + 1./3.*Q2 + 1./3.*Q3 + 2./3.*c*y -c + 2./3.*t*y - 5./6.*t - 2./3.*y + 2./3.;\n", - " sf[7] = -1./3.*Q3 - 2./3.*c*y - 2./3.*t*y + 2./3.*y;\n", - " sf[8] = c;\n", - " sf[9] = 0.5*t;\n", - " \n", - " for i in range(0,10):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def opx(x):\n", - " \n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " y = x[1];\n", - " c = x[2];\n", - " Q = x[3];\n", - " f = x[4];\n", - " t = x[5];\n", - " cr = x[6];\n", - " j = x[7]; \n", - "\n", - " sf[0] = 1 - j - Q + t - x1 - y + j*Q + (-Q)*t + j*x1 + (-t)*x1 + Q*y + x1*y\n", - " sf[1] = Q + x1 + (-j)*Q + Q*t + (-j)*x1 + t*x1 + (-Q)*y + (-x1)*y\n", - " sf[2] = -cr - f + j + y - 2*t\n", - " sf[3] = f\n", - " sf[4] = cr\n", - " sf[5] = t\n", - " sf[6] = 1 - c - j + Q - x1 + (-j)*Q + Q*t + c*x1 + j*x1 + (-Q)*y\n", - " sf[7] = -Q + x1 + j*Q + (-Q)*t + (-c)*x1 + (-j)*x1 + Q*y\n", - " sf[8] = c\n", - " sf[9] = j\n", - " sf[10] = 1 - 1/2*y\n", - " sf[11] = 1/2*y\n", - " \n", - " for i in range(0,12):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def cpx(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " o = x[2];\n", - " n = x[3];\n", - " Q = x[4];\n", - " f = x[5];\n", - " cr = x[6];\n", - " t = x[7]; \n", - " k = x[8]; \n", - " \n", - " sf[0] = 1 - k - n - Q + t - x1 - y + k*Q + n*Q + (-Q)*t + k*x1 + n*x1 + (-t)*x1 + Q*y + x1*y\n", - " sf[1] = Q + x1 + (-k)*Q + (-n)*Q + Q*t + (-k)*x1 + (-n)*x1 + t*x1 + (-Q)*y + (-x1)*y\n", - " sf[2] = -cr - f + k + n + y - 2*t\n", - " sf[3] = f\n", - " sf[4] = cr\n", - " sf[5] = t\n", - " sf[6] = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x1 + (-Q)*y\n", - " sf[7] = -Q + k*Q + n*Q + (-Q)*t + o*x1 + Q*y\n", - " sf[8] = 1 - k - n - o\n", - " sf[9] = n\n", - " sf[10] = k\n", - " sf[11] = 1 - 1/2*y\n", - " sf[12] = 1/2*y\n", - " \n", - " for i in range(0,13):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def hb(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " z = x[2];\n", - " a = x[3];\n", - " k = x[4];\n", - " c = x[5];\n", - " f = x[6];\n", - " t = x[7]; \n", - " Q1 = x[8]; \n", - " Q2 = x[9]; \n", - " \n", - " sf[0] = 1 - a\n", - " sf[1] = a + (-a)*k\n", - " sf[2] = a*k\n", - " sf[3] = 1 + Q1 - x1\n", - " sf[4] = -Q1 + x1\n", - " sf[5] = 1 - f + Q2 - t - x1 - y + (-f)*Q2 + (-Q2)*t + f*x1 + t*x1 + (-Q2)*y + x1*y\n", - " sf[6] = -Q2 + x1 + f*Q2 + Q2*t + (-f)*x1 + (-t)*x1 + Q2*y + (-x1)*y\n", - " sf[7] = y\n", - " sf[8] = f\n", - " sf[9] = t\n", - " sf[10] = c\n", - " sf[11] = 1 - c - Q2 - x1 - z - 3/2*Q1 + f*Q2 + Q2 *t + c*x1 + Q2*y + x1*z\n", - " sf[12] = Q2 + x1 + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x1 + (-Q2)*y + (-x1)*z\n", - " sf[13] = z\n", - " sf[14] = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a\n", - " sf[15] = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a\n", - " sf[16] = 1 - t\n", - " sf[17] = t\n", - " \n", - " for i in range(0,18):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def liq(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " wo = x[0];\n", - " sl = x[1];\n", - " fo = x[2];\n", - " fa = x[3];\n", - " jd = x[4];\n", - " hm = x[5];\n", - " ek = x[6];\n", - " ti = x[7]; \n", - " kj = x[8]; \n", - " yct = x[9]; \n", - " h2o = x[10]; \n", - " \n", - " sf[0] = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)\n", - " sf[1] = sl + 3/4*yct*sl + (-yct)\n", - " sf[2] = wo + 3/4*yct*wo + (-yct)\n", - " sf[3] = jd + 3/4*yct*jd\n", - " sf[4] = hm + 3/4*yct*hm\n", - " sf[5] = ek + 3/4*yct*ek\n", - " sf[6] = ti + 3/4*yct*ti\n", - " sf[7] = kj + 3/4*yct*kj\n", - " sf[8] = yct\n", - " sf[9] = fo + fa + 3/4*yct*(fo + fa)\n", - " sf[10] = 1 - h2o + (-3/4*yct)*h2o\n", - " sf[11] = 4*fo\n", - " sf[12] = 4*fa\n", - " sf[13] = wo\n", - " sf[14] = sl\n", - " sf[15] = 4*fo + 4*fa + sl + wo\n", - " sf[16] = h2o\n", - " sf[17] = 1 - h2o\n", - " \n", - " \n", - " for i in range(0,18):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def fl(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " wo = x[0];\n", - " sl = x[1];\n", - " fo = x[2];\n", - " fa = x[3];\n", - " jd = x[4];\n", - " hm = x[5];\n", - " ek = x[6];\n", - " ti = x[7]; \n", - " kj = x[8]; \n", - " h2o = x[9]; \n", - " \n", - " sf[0] = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o\n", - " sf[1] = sl\n", - " sf[2] = wo\n", - " sf[3] = fo\n", - " sf[4] = fa\n", - " sf[5] = jd\n", - " sf[6] = hm\n", - " sf[7] = ek\n", - " sf[8] = ti\n", - " sf[9] = kj\n", - " sf[10] = h2o\n", - " sf[11] = 1 - h2o\n", - " \n", - " for i in range(0,12):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "# bounds and infos\n", - "def spn_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 7;\n", - " stp = 0.199;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [-1,1],\n", - " [-1,1],\n", - " [-1,1]];\n", - "\n", - " return (d,stp,range_,sf)\n", - "\n", - "def fl_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 11;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ilm_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.0499;\n", - " range_ = [[0,1],\n", - " [-1,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def g_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def bi_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.124;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def mu_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,0.25]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ol_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.];\n", - " d = 3;\n", - " stp = 0.098;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def pl4T_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.0249;\n", - " range_ = [[0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ep_ini(eps):\n", - " sf = [0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.049;\n", - " range_ = [[0,1],\n", - " [0,0.5]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def cd_ini(eps):\n", - " sf = [0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.098;\n", - " range_ = [[0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def opx_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 8;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,2],\n", - " [0,1],\n", - " [-1,1],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def liq_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 11;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,0.2],\n", - " [0,0.2],\n", - " [0,0.2],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def cpx_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 9;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,2],\n", - " [0,1],\n", - " [0,1],\n", - " [-0,5,0.5],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,1.0]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def hb_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 10;\n", - " stp = 0.249;\n", - " range_ = [[0,.75],\n", - " [0,.75],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,.75],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [-0.5,0.5],\n", - " [-0.5,0.5]];\n", - "\n", - " return (d,stp,range_,sf)\n" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": { - "code_folding": [] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "number of subdivisions: [0, 11, 11, 11]\n" - ] - } - ], - "source": [ - "# choose you solution model here\n", - "ss = \"ol\"\n", - "\n", - "# you should have the need to change the following section\n", - "ini_name = ss+'_ini'+'(shift)';\n", - "run_name = ss+'(x)';\n", - "out_name = 'MAGEMin_'+ss+\"_PC.txt\"\n", - "shift = 0.001;\n", - "\n", - "# d,stp,range_,sf = hb_ini(shift)\n", - "d,stp,range_,sf = eval(ini_name)\n", - "\n", - "# generalized nested loop\n", - "xeos_list = [];\n", - "min_val = 0;\n", - "ip = [min_val]*(d+1);\n", - "nstep = [min_val]*(d+1);\n", - "min_arr = [min_val]*(d+1);\n", - "max_arr = [min_val]*(d+1);\n", - "\n", - "for i in range(0,d):\n", - " nstep[i+1] = int((range_[i][1] -range_[i][0])/stp)+1;\n", - " min_arr[i+1] = range_[i][0];\n", - " max_arr[i+1] = nstep[i+1];\n", - "\n", - "print(\"number of subdivisions:\",nstep) \n", - " \n", - "xeos_list = [];\n", - "p = d\n", - "while ip[0] == min_val:\n", - " \n", - " x = np.array(ip[1:d+1], dtype=np.float32)*stp+shift\n", - " x += np.array(min_arr[1:d+1], dtype=np.float32)\n", - " sf_ok = eval(run_name)\n", - "\n", - " if sf_ok == 1:\n", - " xeos_list.append(x)\n", - "\n", - " ip[p] += 1;\n", - " while ip[p] == max_arr[p]:\n", - " ip[p] = min_val;\n", - " p -= 1;\n", - " ip[p] += 1;\n", - " if (ip[p] != nstep[p]):\n", - " p = d" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "struct ss_pc ig_ol_pc_xeos[220] = {\n", - "{{0.099000,0.001000,0.001000}},\n", - "{{0.099000,0.099000,0.001000}},\n", - "{{0.099000,0.197000,0.001000}},\n", - "{{0.099000,0.295000,0.001000}},\n", - "{{0.099000,0.393000,0.001000}},\n", - "{{0.099000,0.491000,0.001000}},\n", - "{{0.099000,0.589000,0.001000}},\n", - "{{0.099000,0.687000,0.001000}},\n", - "{{0.099000,0.785000,0.001000}},\n", - "{{0.099000,0.883000,0.001000}},\n", - "{{0.099000,0.981000,0.001000}},\n", - "{{0.197000,0.001000,0.001000}},\n", - "{{0.197000,0.001000,0.099000}},\n", - "{{0.197000,0.099000,0.001000}},\n", - "{{0.197000,0.099000,0.099000}},\n", - "{{0.197000,0.197000,0.001000}},\n", - "{{0.197000,0.197000,0.099000}},\n", - "{{0.197000,0.295000,0.001000}},\n", - "{{0.197000,0.295000,0.099000}},\n", - "{{0.197000,0.393000,0.001000}},\n", - "{{0.197000,0.393000,0.099000}},\n", - "{{0.197000,0.491000,0.001000}},\n", - "{{0.197000,0.491000,0.099000}},\n", - "{{0.197000,0.589000,0.001000}},\n", - "{{0.197000,0.589000,0.099000}},\n", - "{{0.197000,0.687000,0.001000}},\n", - "{{0.197000,0.687000,0.099000}},\n", - "{{0.197000,0.785000,0.001000}},\n", - "{{0.197000,0.785000,0.099000}},\n", - "{{0.197000,0.883000,0.001000}},\n", - "{{0.197000,0.981000,0.001000}},\n", - "{{0.295000,0.001000,0.001000}},\n", - "{{0.295000,0.001000,0.099000}},\n", - "{{0.295000,0.001000,0.197000}},\n", - "{{0.295000,0.099000,0.001000}},\n", - "{{0.295000,0.099000,0.099000}},\n", - "{{0.295000,0.099000,0.197000}},\n", - "{{0.295000,0.197000,0.001000}},\n", - "{{0.295000,0.197000,0.099000}},\n", - "{{0.295000,0.197000,0.197000}},\n", - "{{0.295000,0.295000,0.001000}},\n", - "{{0.295000,0.295000,0.099000}},\n", - "{{0.295000,0.295000,0.197000}},\n", - "{{0.295000,0.393000,0.001000}},\n", - "{{0.295000,0.393000,0.099000}},\n", - "{{0.295000,0.393000,0.197000}},\n", - "{{0.295000,0.491000,0.001000}},\n", - "{{0.295000,0.491000,0.099000}},\n", - "{{0.295000,0.491000,0.197000}},\n", - "{{0.295000,0.589000,0.001000}},\n", - "{{0.295000,0.589000,0.099000}},\n", - "{{0.295000,0.589000,0.197000}},\n", - "{{0.295000,0.687000,0.001000}},\n", - "{{0.295000,0.687000,0.099000}},\n", - "{{0.295000,0.687000,0.197000}},\n", - "{{0.295000,0.785000,0.001000}},\n", - "{{0.295000,0.785000,0.099000}},\n", - "{{0.295000,0.883000,0.001000}},\n", - "{{0.295000,0.981000,0.001000}},\n", - "{{0.393000,0.001000,0.001000}},\n", - "{{0.393000,0.001000,0.099000}},\n", - "{{0.393000,0.001000,0.197000}},\n", - "{{0.393000,0.001000,0.295000}},\n", - "{{0.393000,0.099000,0.001000}},\n", - "{{0.393000,0.099000,0.099000}},\n", - "{{0.393000,0.099000,0.197000}},\n", - "{{0.393000,0.099000,0.295000}},\n", - "{{0.393000,0.197000,0.001000}},\n", - "{{0.393000,0.197000,0.099000}},\n", - "{{0.393000,0.197000,0.197000}},\n", - "{{0.393000,0.197000,0.295000}},\n", - "{{0.393000,0.295000,0.001000}},\n", - "{{0.393000,0.295000,0.099000}},\n", - "{{0.393000,0.295000,0.197000}},\n", - "{{0.393000,0.295000,0.295000}},\n", - 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'+db+'_'+ss+'_pc_xeos['+str(len(out))+'] = {\\n';\n", - "for i in range(0,npc):\n", - " pp += '{{'\n", - " for j in range(0,nxeos):\n", - " pp += str('%1.6f' %out[i][j])\n", - " if j < nxeos-1:\n", - " pp += (',')\n", - " else:\n", - " if i < npc-1:\n", - " pp += '}},'\n", - " else:\n", - " pp += '}}};'\n", - " pp += '\\n'\n", - " \n", - "print(pp) \n", - "\n", - "n = text_file.write(pp)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/EM_extract_from_SS.ipynb b/python/EM_extract_from_SS.ipynb deleted file mode 100755 index d96eb10d..00000000 --- a/python/EM_extract_from_SS.ipynb +++ /dev/null @@ -1,276 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [], - "source": [ - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "import math as math\n", - "from scipy.optimize import minimize\n", - "from sympy import *" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": { - "code_folding": [ - 10, - 29 - ] - }, - "outputs": [], - "source": [ - "#first clean up the end-member file, remove first and last lines of the file\n", - "path = './database_Igneous_H2018/tc-ds634.txt'\n", - "gem = open(path,'r')\n", - "\n", - "#declare endmember structure, name + thermodynamic data\n", - "em = {}\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "c=1;\n", - "for line in gem:\n", - " words = line.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " em[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - "pp = {}; \n", - "for name in em:\n", - " #Chemical composition\n", - " el_comp = np.zeros(19);\n", - " chem_comp = np.zeros(11);\n", - " \n", - " y = 1;\n", - " l = len(em[name][0])-1;\n", - "\n", - " while y < l:\n", - " el_comp[int(em[name][0][y])-1] = em[name][0][y+1];\n", - " y = y + 2;\n", - "\n", - " #Normalization of endmember composition\n", - " chem_comp = [el_comp[0], el_comp[2]/2, el_comp[6], el_comp[4], el_comp[3], el_comp[8]/2,el_comp[7]/2, el_comp[1],el_comp[9], el_comp[18]/2,el_comp[10]/2];\n", - "\n", - " if 2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10] != el_comp[8]:\n", - " chem_comp[8] = chem_comp[8] - (2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10]);\n", - " \n", - " pp[name] = chem_comp" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "[1, 2, 3, 19, 4, 5, 7, 8, 9, 10, 11]\n" - ] - } - ], - "source": [ - "pp = [] \n", - "for i in em:\n", - " pp.append(i) \n", - " \n", - "# Si 1\n", - "# Ti 2\n", - "# Al 3\n", - "# Cr 19\n", - "# Fe 4\n", - "# Mg 5\n", - "# Ca 7\n", - "# Na 8\n", - "# K 9\n", - "# O 10\n", - "# H 11\n", - "\n", - "ox = [1,2,3,19,4,5,7,8,9,10,11]\n", - "noDB = []\n", - "for i in em:\n", - "# print(em[i][0])\n", - " for x in range(1, len(em[i][0])-1, 2):\n", - " if em[i][0][x] not in ox:\n", - " noDB.append(i)\n", - " \n", - "print(ox)" - ] - }, - { - "cell_type": "code", - "execution_count": 9, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# open solid solution file\n", - "path = './database_Igneous_H2018/tc-ig50NCKFMASHTOCr.txt'\n", - "gss = open(path,'r')\n", - "ph_list = ['liq', 'fl', 'pli', 'plc', 'ol', 'ksp', 'mu', 'bi', 'g', 'ep', 'cd', 'opx', 'cpx', 'spn', 'hb', 'ilm','']\n", - "#declare solid-solution structure\n", - "ph_em = {};\n", - "\n", - "#read thermocalc solid solution file\n", - "ss = 0;\n", - "ls = 0\n", - "for line in gss:\n", - " words = line.split()\n", - " count = len(words)\n", - " \n", - " if count > 0:\n", - " if words[0] == ph_list[ss]:\n", - " nam = words[0];\n", - " ph_em[nam] = [];\n", - " ss += 1\n", - " ls = 0\n", - " \n", - " if words[0][0:2] == 'p(':\n", - " ph_em[nam].append(words[0][2:-1])\n", - " \n", - " if words[0] == 'make':\n", - " for i in words:\n", - " if i in pp:\n", - " ph_em[nam].append(i)\n", - "\n", - " ls += 1\n", - " \n", - " \n", - " if ss == len(ph_list):\n", - " break" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "['q4L', 'sl1L', 'wo1L', 'fo2L', 'fa2L', 'jdL', 'hmL', 'ekL', 'tiL', 'kjL', 'ctL', 'h2o1L', 'qL', 'silL', 'woL', 'foL', 'faL', 'abL', 'qL', 'hemL', 'eskL', 'ruL', 'kspL', 'qL', 'woL', 'silL', 'qL', 'h2oL', 'qfL', 'slfL', 'wofL', 'fofL', 'fafL', 'jdfL', 'hmfL', 'ekfL', 'tifL', 'kjfL', 'H2O', 'qL', 'silL', 'woL', 'foL', 'faL', 'abL', 'qL', 'hemL', 'eskL', 'ruL', 'kspL', 'qL', 'abhI', 'an', 'san', 'abh', 'abh', 'anC', 'san', 'an', 'mont', 'fa', 'fo', 'cfm', 'fa', 'fo', 'san', 'abh', 'anC', 'an', 'mu', 'cel', 'fcel', 'pa', 'mam', 'fmu', 'ma', 'andr', 'gr', 'mu', 'phl', 'annm', 'obi', 'east', 'tbi', 'fbi', 'ann', 'ann', 'phl', 'br', 'phl', 'ru', 'andr', 'east', 'gr', 'py', 'alm', 'gr', 'andr', 'knom', 'tig', 'knor', 'py', 'per', 'ru', 'cor', 'cz', 'ep', 'fep', 'crd', 'fcrd', 'hcrd', 'en', 'fs', 'fm', 'odi', 'mgts', 'cren', 'obuf', 'mess', 'ojd', 'en', 'fs', 'di', 'mgts', 'kos', 'jd', 'mgts', 'per', 'ru', 'cor', 'mgts', 'acm', 'jd', 'jd', 'di', 'cfs', 'cats', 'crdi', 'cess', 'cbuf', 'jd', 'cen', 'cfm', 'kjd', 'fs', 'cats', 'kos', 'jd', 'cats', 'acm', 'jd', 'cats', 'per', 'ru', 'cor', 'en', 'en', 'fs', 'jd', 'abh', 'san', 'nsp', 'isp', 'nhc', 'ihc', 'nmt', 'imt', 'pcr', 'qndm', 'sp', 'sp', 'herc', 'herc', 'mt', 'mt', 'picr', 'qnd', 'tr', 'tsm', 'prgm', 'glm', 'cumm', 'grnm', 'a', 'b', 'mrb', 'kprg', 'tts', 'ts', 'parg', 'gl', 'grun', 'cumm', 'grun', 'cumm', 'grun', 'gl', 'gr', 'andr', 'mu', 'pa', 'parg', 'dsp', 'ru', 'ts', 'oilm', 'dilm', 'dhem', 'ilm', 'ilm', 'hem']\n", - "211\n", - "\n" - ] - } - ], - "source": [ - "em_in_ss = []\n", - "for i in ph_em:\n", - " for j in ph_em[i]:\n", - " em_in_ss.append(j)\n", - " \n", - "print((em_in_ss))\n", - "print(len(em_in_ss))\n", - "print('')\n", - "# print(sorted(pp))" - ] - }, - { - "cell_type": "code", - "execution_count": 11, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "['H2O', 'lrn', 'chum', 'chdr', 'mwd', 'fwd', 'mrw', 'frw', 'mpv', 'fpv', 'apv', 'npv', 'ppv', 'cpv', 'mak', 'fak', 'maj', 'nagt', 'ski', 'uv', 'osma', 'osmm', 'osfa', 'vsv', 'and', 'ky', 'sill', 'smul', 'amul', 'tpz', 'mst', 'fst', 'mctd', 'fctd', 'merw', 'zo', 'law', 'mpm', 'fpm', 'jgd', 'geh', 'ak', 'rnk', 'phA', 'phD', 'phE', 'shB', 'sph', 'cstn', 'tcn', 'pren', 'hen', 'hfs', 'hed', 'caes', 'wo', 'pswo', 'wal', 'fact', 'fgl', 'nyb', 'rieb', 'anth', 'fanth', 'ged', 'spr4', 'spr5', 'fspr', 'mcar', 'fcar', 'deer', 'naph', 'tan', 'clin', 'ames', 'afchl', 'daph', 'sud', 'fsud', 'prl', 'ta', 'fta', 'tats', 'tap', 'nta', 'minn', 'minm', 'kao', 'pre', 'fpre', 'chr', 'liz', 'glt', 'fstp', 'mstp', 'atg', 'ab', 'mic', 'kcm', 'wa', 'hol', 'q', 'trd', 'crst', 'coe', 'stv', 'ne', 'cg', 'cgh', 'macf', 'mscf', 'fscf', 'nacf', 'cacf', 'manal', 'nanal', 'msnal', 'fsnal', 'canal', 'kls', 'lc', 'wrk', 'lmt', 'heu', 'stlb', 'anl', 'lime', 'fper', 'wu', 'mcor', 'esk', 'geik', 'mft', 'usp', 'gth', 'iron']\n", - "136\n" - ] - } - ], - "source": [ - "gas = ['O2', 'H2']\n", - "aqSp = ['AlOH3', 'KOH', 'aqSi']\n", - "liq = ['perL', 'limL', 'corL', 'enL', 'diL', 'anL', 'neL', 'lcL']\n", - "#i not in em_in_ss and\n", - "final_em = ['H2O']\n", - "for i in pp:\n", - " if i not in noDB and i not in gas and i not in aqSp and i not in liq and i not in em_in_ss:\n", - " final_em.append(i)\n", - " \n", - "print(final_em)\n", - "print(len(final_em))" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/MAGEMin_ol_PC.txt b/python/MAGEMin_ol_PC.txt deleted file mode 100644 index e69de29b..00000000 diff --git a/python/MAGEMin_tc-ds634.txt b/python/MAGEMin_tc-ds634.txt deleted file mode 100644 index ff8e7b03..00000000 --- a/python/MAGEMin_tc-ds634.txt +++ /dev/null @@ -1,2331 +0,0 @@ -struct em_db arr_em_db[291] = { - { - "fo", - {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2172.45, 0.0951, 4.366}, - {0.2333, 1.494e-06, -603.8, -1.8697}, - {2.85e-05, 1285.0, 3.84, -0.003, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {810.0,0.00182,-140.0} - }, - { - "fa", - {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-1477.52, 0.151, 4.631}, - {0.2011, 1.733e-05, -1960.6, -0.9009}, - {2.82e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "teph", - {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 5.0}, - {-1733.86, 0.1559, 4.899}, - {0.2196, 0.0, -1292.7, -1.3083}, - {2.86e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "lrn", - {1.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2306.86, 0.1276, 5.16}, - {0.2475, -3.206e-06, 0.0, -2.0519}, - {2.9e-05, 985.0, 4.07, -0.0041, 1.0, 1710.0, 0.01003, 0.05, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "mont", - {1.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2251.16, 0.1095, 5.148}, - {0.2507, -1.0433e-05, -797.2, -1.9961}, - {2.87e-05, 1134.0, 3.87, -0.0034, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "chum", - {4.0, 0.0, 0.0, 9.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 33.0}, - {-9613.02, 0.4405, 19.801}, - {1.071, -1.6533e-05, -7899.6, -7.3739}, - {3.2e-05, 1199.0, 4.58, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "chdr", - {2.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 19.0}, - {-5254.66, 0.26, 11.084}, - {0.625, -1.088e-06, -2259.9, -4.9107}, - {1.82e-05, 1161.0, 4.8, -0.0041, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "mwd", - {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2138.03, 0.0939, 4.051}, - {0.2087, 3.942e-06, -1709.5, -1.3028}, - {2.37e-05, 1726.0, 3.84, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "fwd", - {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-1467.69, 0.146, 4.321}, - {0.2011, 1.733e-05, -1960.6, -0.9009}, - {2.73e-05, 1690.0, 4.35, -0.0026, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "mrw", - {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2126.78, 0.09, 3.949}, - {0.2133, 2.69e-06, -1410.4, -1.4959}, - {2.01e-05, 1781.0, 4.35, -0.0024, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "frw", - {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-1471.52, 0.14, 4.203}, - {0.1668, 4.261e-05, -1705.4, -0.5414}, - {2.22e-05, 1977.0, 4.92, -0.0025, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "mpv", - {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1442.17, 0.0626, 2.445}, - {0.1493, 2.918e-06, -2983.0, -0.7991}, - {1.87e-05, 2510.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "fpv", - {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1082.71, 0.095, 2.534}, - {0.1332, 1.083e-05, -3661.4, -0.3147}, - {1.87e-05, 2810.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "apv", - {0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1619.61, 0.0518, 2.54}, - {0.1395, 5.89e-06, -2460.6, -0.5892}, - {1.8e-05, 2030.0, 4.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "npv", - {1.0, 0.25, 0.0, 0.0, 0.0, 0.0, 0.25, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1365.0, 0.063, 2.334}, - {0.135, 8.46e-06, -1850.3, -0.6008}, - {1.8e-05, 2030.0, 4.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "ppv", - {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1418.49, 0.0604, 2.442}, - {0.1493, 2.918e-06, -2983.0, -0.7991}, - {1.87e-05, 2312.0, 4.0, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "cpv", - {1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1533.53, 0.0745, 2.745}, - {0.1593, 0.0, -967.3, -1.0754}, - {2e-05, 2360.0, 3.9, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "mak", - {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1489.55, 0.0593, 2.635}, - {0.1478, 2.015e-06, -2395.0, -0.8018}, - {2.12e-05, 2110.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "fak", - {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1142.11, 0.0915, 2.76}, - {0.1003, 1.3328e-05, -4364.9, 0.4198}, - {2.12e-05, 2180.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "maj", - {4.0, 0.0, 0.0, 4.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-6041.73, 0.2602, 11.457}, - {0.7136, -9.97e-07, -1158.2, -6.6223}, - {1.83e-05, 1600.0, 4.56, -0.0028, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "nagt", - {4.0, 0.5, 0.0, 2.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-5985.0, 0.2606, 11.09}, - {0.6208, 1.12e-05, -3755.9, -4.4213}, - {2.1e-05, 1700.0, 4.0, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "py", - {3.0, 1.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-6284.62, 0.267, 11.313}, - {0.6335, 0.0, -5196.1, -4.3152}, - {2.37e-05, 1743.0, 4.05, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {926.9,0.00147,-87.0} - }, - { - "alm", - {3.0, 1.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-5267.57, 0.3367, 11.525}, - {0.7162, -1.241e-05, -3160.8, -5.8635}, - {2.12e-05, 1900.0, 2.98, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {955.4,0.0014,-109.0} - }, - { - "spss", - {3.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 17.0}, - {-5692.3, 0.3353, 11.792}, - {0.6469, 0.0, -4525.8, -4.4528}, - {2.27e-05, 1740.0, 6.68, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {955.4,0.0014,-109.0} - }, - { - "gr", - {3.0, 1.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-6642.9, 0.255, 12.535}, - {0.626, 0.0, -5779.2, -4.0029}, - {2.2e-05, 1720.0, 5.53, -0.0032, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {1070.0,0.0016,-120.0} - }, - { - "andr", - {3.0, 0.0, 3.0, 0.0, 2.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 20.0}, - {-5768.85, 0.3164, 13.204}, - {0.6386, 0.0, -4955.1, -3.9892}, - {2.86e-05, 1588.0, 5.68, -0.0036, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {1070.0,0.0016,-120.0} - }, - { - "ski", - {3.0, 0.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 20.0}, - {-4331.14, 0.4034, 12.144}, - {0.6899, 0.0, -2948.6, -5.0303}, - {2.85e-05, 1574.0, 6.7, -0.0043, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "knor", - {3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 20.0}, - {-5701.11, 0.302, 11.738}, - {0.613, 3.606e-06, -4178.0, -3.7294}, - {2.37e-05, 1534.0, 4.34, -0.0028, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {850.0,0.0014,-134} - }, - { - "uv", - {3.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 20.0}, - {-6057.52, 0.3209, 13.077}, - {0.6051, 3.606e-06, -4760.6, -3.4171}, - {2.2e-05, 1620.0, 4.7, -0.0029, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "osma", - {10.0, 2.5, 0.0, 2.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0}, - 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- }, - { - "NaCl", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0}, - {-399.88, 0.12609, 2.226}, - {0.0, 0.0001913, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "CaCl2", - {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-877.06, 0.046, 3.26}, - {0.0, 0.0001369, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0343, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "CaCl+", - {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-701.28, 0.02736, 0.574}, - {0.0, -6.9e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.04, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "MgCl2", - {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-796.08, -0.02243, 2.92}, - {0.0, 0.0002399, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0186, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "MgCl+", - {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-632.48, -0.08137, 0.126}, - {0.0, -4.62e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.1126, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "FeCl2", - {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-375.34, 0.10988, 2.7}, - {0.0, 0.0004503, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0124, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "aqSi", - {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0}, - {-887.76, 0.04635, 1.832}, - {0.0, 0.0001775, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0283, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "HS-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0}, - {-16.11, 0.0682, 2.065}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.092, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "HSO3-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.5, 0.0, 0.5, 4.0}, - {-626.22, 0.13975, 3.33}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.0058, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "SO42-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 0.0, 0.0, 4.0}, - {-909.6, 0.01883, 1.388}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.268, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "HSO4-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.5, 0.0, 0.5, 5.0}, - {-889.1, 0.12552, 3.52}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.022, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - } -}; - diff --git a/python/P2X.ipynb b/python/P2X.ipynb deleted file mode 100755 index ed2b5bc4..00000000 --- a/python/P2X.ipynb +++ /dev/null @@ -1,766 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# Script to generate a function that converts endmember fraction to x-eos for the Thermocalc formulation\n", - "# see Holland et al., 2011, 2018 for more detais on the formulation\n", - "# last update 25.01.22, NR\n", - "\n", - "import numpy as np\n", - "import math as math\n", - "from sympy import *" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# FLUIDS\n", - "\n", - "p0 = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - "p1 = sympify('sl');\n", - "p2 = sympify('wo');\n", - "p3 = sympify('fo');\n", - "p4 = sympify('fa');\n", - "p5 = sympify('jd');\n", - "p6 = sympify('hm');\n", - "p7 = sympify('ek');\n", - "p8 = sympify('ti');\n", - "p9 = sympify('kj');\n", - "p10 = sympify('h2o');\n", - "\n", - "wo = sympify('p1');\n", - "sl = sympify('p2');\n", - "fo = sympify('p3');\n", - "fa = sympify('p4');\n", - "jd = sympify('p5');\n", - "hm = sympify('p6');\n", - "ek = sympify('p7');\n", - "ti = sympify('p8');\n", - "kj = sympify('p9');\n", - "h2o = sympify('p10');" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# PLC\n", - "\n", - "p0 = sympify('1 - k - ca');\n", - "p1 = sympify('ca');\n", - "p2 = sympify('k');\n", - "\n", - "ca = sympify('p1');\n", - "k = sympify('p2'); \n", - "\n", - "list_sym = [x,c,Q]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# OLIVINE\n", - "\n", - "p0 = sympify('c');\n", - "p1 = sympify('-Q + x');\n", - "p2 = sympify('1 - c - Q - x + c*x');\n", - "p3 = sympify('2*Q + (-c)*x');\n", - "\n", - "x = sympify('(2.0*p1+p3)/(2.0-p0)');\n", - "c = sympify('p0');\n", - "Q = sympify('-p0 - p2 + 1.0 + (p0 - 1.0)*(2.0*p1 + p3)/(2.0 - p0)');\n", - "\n", - "list_sym = [x,c,Q]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST OLIVINE P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.10258677,0.00274599,0.00015588];\n", - " p0 = 0.00275;\n", - " p1 = 0.10243;\n", - " p2 = 0.89479;\n", - " p3 = 0.00003;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# KSP\n", - "\n", - "p0 = sympify('1- ca - na');\n", - "p1 = sympify('na');\n", - "p2 = sympify('ca');\n", - "\n", - "na = sympify('p1');\n", - "ca = sympify('p2');\n", - "\n", - "list_sym = [na,ca]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# CORDIERITE\n", - "\n", - "p0 = sympify('1 - h - x');\n", - "p1 = sympify('x');\n", - "p2 = sympify('h');\n", - "\n", - "x = sympify('p1');\n", - "h = sympify('p2');\n", - "\n", - "list_sym = [x,h]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# EPIDOTE\n", - "\n", - "p0 = sympify('1 - f - Q');\n", - "p1 = sympify('2*Q');\n", - "p2 = sympify('f - Q');\n", - "\n", - "f = sympify('p2 + p1/2.0');\n", - "Q = sympify('p1/2.0');" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# ILMENITE\n", - "\n", - "p0 = sympify('Q');\n", - "p1 = sympify('x - Q');\n", - "p2 = sympify('1 - x');\n", - "\n", - "x = sympify('p1+p0');\n", - "Q = sympify('p0'); \n", - " \n", - "list_sym = [x,Q]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST ILM P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.95945717,0.87287637];\n", - " p0 = 0.87288;\n", - " p1 = 0.08658;\n", - " p2 = 0.04054;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# BIOTITE\n", - "\n", - "p0 = sympify('1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y');\n", - "p1 = sympify('-1/3*Q + x');\n", - "p2 = sympify('Q + (-f)*x + (-t)*x + (-x)*y');\n", - "p3 = sympify('y');\n", - "p4 = sympify('t');\n", - "p5 = sympify('f');\n", - "\n", - "x = sympify('(p0-2.0*p1+p5+p4+p3 -1.0)/(p3+p4+p5-3.0)');\n", - "y = sympify('p3');\n", - "f = sympify('p5');\n", - "t = sympify('p4');\n", - "Q = sympify('3.0*( (p0-2.0*p1+p5+p4+p3 -1.0)/(p3+p4+p5-3.0) -p1)');\n", - "\n", - "list_sym = [x,y,f,t,Q]\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST BI P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.43585955,0.12492358,0.01386294,0.10302766,0.22376818];\n", - " p0 = 0.27854;\n", - " p1 = 0.36127;\n", - " p2 = 0.11837;\n", - " p3 = 0.12492;\n", - " p4 = 0.10303;\n", - " p5 = 0.01386;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# MUSCOVITE\n", - "\n", - "p0 = sympify('-c - f - n + y');\n", - "p1 = sympify('1. - x - y + x*y');\n", - "p2 = sympify('x + (-x)*y');\n", - "p3 = sympify('n');\n", - "p4 = sympify('c');\n", - "p5 = sympify('f');\n", - "\n", - "x = sympify('p2/(1-(p0+p4+p5+p3))');\n", - "y = sympify('p0+p4+p5+p3');\n", - "f = sympify('p5');\n", - "n = sympify('p3');\n", - "c = sympify('p4');\n", - "\n", - "\n", - "list_sym = [x,y,f,n,c]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST MU P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.14210295,0.64449219,0.00749048,0.01148874,0.00453183];\n", - " p0 = 0.62098;\n", - " p1 = 0.30499;\n", - " p2 = 0.05052;\n", - " p3 = 0.01149;\n", - " p4 = 0.00453;\n", - " p5 = 0.00749;\n", - " \n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# GARNET\n", - " \n", - "p0 = sympify('1 - c - cr - x - 4*t + c*x');\n", - "p1 = sympify('x + (-c)*x');\n", - "p2 = sympify('c - f');\n", - "p3 = sympify('f');\n", - "p4 = sympify('cr');\n", - "p5 = sympify('4*t');\n", - "\n", - "x = sympify('(p0+p4+p5+p2+p3-1.0)/(-1.0+p2+p3)');\n", - "c = sympify('p2+p3');\n", - "f = sympify('p3');\n", - "cr = sympify('p4');\n", - "t = sympify('p5/4.0');\n", - "\n", - "\n", - "list_sym = [x,c,f,cr,t]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST G P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.17586527,0.14076493,0.02172293,0.04200490,0.01551612];\n", - " p0 = 0.60406;\n", - " p1 = 0.15111;\n", - " p2 = 0.11904;\n", - " p3 = 0.02172;\n", - " p4 = 0.04200;\n", - " p5 = 0.06206;\n", - "\n", - " \n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# CLINOPYROXENE\n", - "\n", - "p0 = sympify('1 - k - n - o - y');\n", - "p1 = sympify('Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y');\n", - "p2 = sympify('-cr - f + y - 2*t');\n", - "p3 = sympify('cr');\n", - "p4 = sympify('f');\n", - "p5 = sympify('2*t');\n", - "p6 = sympify('n');\n", - "p7 = sympify('o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y');\n", - "p8 = sympify('-x - 2*Q + 2*k*Q + 2*n*Q + (-2*Q)*t + k*x + n*x + o*x + (-t)*x + 2*Q*y + x*y');\n", - "p9 = sympify('k');\n", - "\n", - "x = sympify('(2*p1 + p8)/(p1 - p2 - p3 - p4 - 0.5*p5 - p6 + p7 + p8 - p9 + 1.0)');\n", - "y = sympify('p2 + p3 + p4 + p5');\n", - "o = sympify('p1+p7+p8');\n", - "n = sympify('p6');\n", - "Q = sympify('(p7 + ((2*p1 + p8)/(p1 - p2 - p3 - p4 - 0.5*p5 - p6 + p7 + p8 - p9 + 1.0) - 1.0)*(p1 + p7 + p8))/(-p2 - p3 - p4 - 0.5*p5 - p6 - p9 + 1.0)');\n", - "f = sympify('p4');\n", - "cr = sympify('p3');\n", - "t = sympify('p5/2.0');\n", - "k = sympify('p9');\n", - "\n", - "list_sym = [x,y,o,n,Q,f,cr,t,k]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST CPX P2X ########################\n", - "test = 0\n", - "if test == 1:\n", - " xeos_ref = [0.38552294,0.00708326,0.04959212,0.18271515,-0.02008405,0.03642399,0.00398276,0.00991117,0.00706569];\n", - " p0 = 0.75354;\n", - " p1 = 0.29712;\n", - " p2 = -0.05315;\n", - " p3 = 0.00398;\n", - " p4 = 0.03642;\n", - " p5 = 0.01982;\n", - " p6 = 0.18272;\n", - " p7 = 0.01414;\n", - " p8 = -0.26167;\n", - " p9 = 0.00707;\n", - "if test == 1:\n", - " xeos_ref = [0.09516676,0.09192801,0.20493218,0.12079211,-0.02724966,0.02149974,0.01577012,0.01768745,0.00537929];\n", - " p0 = 0.57697;\n", - " p1 = 0.05431;\n", - " p2 = 0.01928;\n", - " p3 = 0.01577;\n", - " p4 = 0.02150;\n", - " p5 = 0.03537;\n", - " p6 = 0.12079;\n", - " p7 = 0.16364;\n", - " p8 = -0.01301;\n", - " p9 = 0.00538; \n", - " \n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# ORTHOPYROXENE\n", - "\n", - "p0 = sympify('1 - c - j + Q - x - y + (-j)*Q + Q*t + c*x + j*x + (-Q)*y');\n", - "p1 = sympify('Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y');\n", - "p2 = sympify('-2*Q + 2*j*Q + (-2*Q)*t + (-c)*x + (-t)*x + 2*Q*y + x*y');\n", - "p3 = sympify('c');\n", - "p4 = sympify('-cr - f + y - 2*t');\n", - "p5 = sympify('cr');\n", - "p6 = sympify('2*t');\n", - "p7 = sympify('f');\n", - "p8 = sympify('j');\n", - "\n", - "x = sympify('(2.0*p1 + p2)/(p0 + p1 + p2 + 0.5*p6 - 1.0*p8 + 1.0)');\n", - "y = sympify('1.0 - p3 - p8 - p0 - p1 - p2');\n", - "c = sympify('p3');\n", - "Q = sympify('(p1 + p2 + (2.0*p1 + p2)*(p3 + p8 - 1.0)/(p0 + p1 + p2 + 0.5*p6 - 1.0*p8 + 1.0))/(-p0 - p1 - p2 - p3 - 0.5*p6)');\n", - "f = sympify('p7');\n", - "t = sympify('p6/2.0');\n", - "cr = sympify('p5');\n", - "j = sympify('p8');\n", - "\n", - "list_sym = [x,y,c,Q,f,t,cr,j]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST OPX P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.09599589,0.19535458,0.06041204,-0.04521255,0.01964486,0.00586162,0.02337611,0.00924897];\n", - " p0 = 0.60945;\n", - " p1 = 0.04069;\n", - " p2 = 0.08485;\n", - " p3 = 0.06041;\n", - " p4 = 0.14061;\n", - " p5 = 0.02338;\n", - " p6 = 0.01172;\n", - " p7 = 0.01964;\n", - " p8 = 0.00925;\n", - "if test == 1:\n", - " xeos_ref = [0.26373664,0.11085685,0.03384729,-0.15044842,0.02762258,0.00220531,0.00170431,0.00283887];\n", - " p0 = 0.46472;\n", - " p1 = 0.10066;\n", - " p2 = 0.28708;\n", - " p3 = 0.03385;\n", - " p4 = 0.07712;\n", - " p5 = 0.00170;\n", - " p6 = 0.00441;\n", - " p7 = 0.02762;\n", - " p8 = 0.00284;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# SPINEL\n", - "\n", - "p0 = sympify('1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x');\n", - "p1 = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x');\n", - "p2 = sympify('1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y');\n", - "p3 = sympify('-2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y');\n", - "p4 = sympify('1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y');\n", - "p5 = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - "p6 = sympify('c');\n", - "p7 = sympify('t');\n", - "\n", - "x = sympify('(1.0 - p6 - p7 - p0 - p1)/(p7 + 1.0)');\n", - "y = sympify('(p4 + p5)/(1.0 - p6 - p7)');\n", - "c = sympify('p6');\n", - "t = sympify('p7');\n", - "Q1 = sympify('3./2.*p0 - 1./2. + 3./2.*p6 + p7 + ((1.0 - p6 - p7 - p0 - p1)/(p7 + 1.0))/2.*(1.0+p7)');\n", - "Q2 = sympify('((1.0 - p6 - p7 - p0 - p1)/(p7 + 1.0))*(p7 + 1.0) - 3./2.*p3 - 3./2.*p5');\n", - "Q3 = sympify(' -3./2.*p4 + ((p4 + p5)/(1.0 - p6 - p7))*(1./2. -1./2.*p6 - 1./2.*p7)');\n", - "\n", - "list_sym = [x,y,c,t,Q1,Q2,Q3]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST SPN P2X ########################\n", - "test = 3\n", - "if test == 0:\n", - " xeos_ref = [0.14530210,0.01364890,0.04524775,0.00520042,0.50378445,0.08139748,0.02145414];\n", - " p0 = 0.57179;\n", - " p1 = 0.23171;\n", - " p2 = 0.11293;\n", - " p3 = 0.02016;\n", - " p4 = -0.00998;\n", - " p5 = 0.02294;\n", - " p6 = 0.04525;\n", - " p7 = 0.00520;\n", - "if test == 1:\n", - " xeos_ref = [0.85688426,0.92051225,0.00484468,0.21109909,0.13337990,-0.16653942,0.08511600];\n", - " p0 = -0.06925;\n", - " p1 = -0.18447;\n", - " p2 = 0.05106;\n", - " p3 = 0.26497;\n", - " p4 = 0.18383;\n", - " p5 = 0.53790;\n", - " p6 = 0.00484;\n", - " p7 = 0.21110;\n", - "if test == 2:\n", - " xeos_ref = [0.52844102,0.84762361,0.00004243,0.78862374,0.30502434,-0.17570745,0.25381234];\n", - " p0 = -0.30417;\n", - " p1 = -0.42968;\n", - " p2 = 0.30742;\n", - " p3 = 0.45863;\n", - " p4 = -0.10950;\n", - " p5 = 0.28863;\n", - " p6 = 0.00004;\n", - " p7 = 0.78862;\n", - "if test == 3:\n", - " xeos_ref = [+0.126033,+0.040489,+0.114737,+0.004966,+0.505063,+0.070284,+0.052103];\n", - " p0 = -0.627096;\n", - " p1 = 0.627096;\n", - " p2 = 0.450258;\n", - " p3 = 1.450258;\n", - " p4 = 0.116925;\n", - " p5 = -0.0116925;\n", - " p6 = 0.0;\n", - " p7 = 0.0;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# AMPHIBOLE\n", - "\n", - "p0 = sympify('-1/2*a + c - f - t - y + z');\n", - "p1 = sympify('-1/2*a + f + y - z');\n", - "p2 = sympify('a + (-a)*k');\n", - "p3 = sympify('-f + z');\n", - "p4 = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z');\n", - "p5 = sympify('x - 2*Q2 - 5/2*Q1 + 2*f*Q2 + 2*Q2*t + c*x + (-f)*x + (-t)*x + 2*Q2*y + (-x)*y + x*z');\n", - "p6 = sympify('Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - "p7 = sympify('2*Q2 + 3/2*Q1 + (-2*f)*Q2 + (-2*Q2)*t + (-c)*x + f*x + t*x + (-2*Q2)*y + x*y + (-x)*z');\n", - "p8 = sympify('f');\n", - "p9 = sympify('a*k');\n", - "p10 = sympify('t'); \n", - "\n", - "x = sympify('(-3.5*p5 - 2.0*p6 - 2.5*p7)/(-0.5*p0 + 0.5*p1 + 0.5*p10 + 0.5*p3 - 1.5*p4 - 1.5*p5 - 1.5*p6 - 1.5*p7 + 0.5*p8 - 2.0)');\n", - "y = sympify('(p1-p0 + 1.0-p3-p8-p4-p6-p5-p7 -2*p8 - p10 + 2*(p3 + p8))/2.0');\n", - "z = sympify('p3 + p8');\n", - "a = sympify('p2 + p9');\n", - "k = sympify('p9/(p2+p9)');\n", - "c = sympify('1.0-p3-p8-p4-p6-p5-p7');\n", - "f = sympify('p8');\n", - "t = sympify('p10');\n", - "Q1 = sympify('(-3.5*p5 - 2.0*p6 - 2.5*p7)/(-0.5*p0 + 0.5*p1 + 0.5*p10 + 0.5*p3 - 1.5*p4 - 1.5*p5 - 1.5*p6 - 1.5*p7 + 0.5*p8 - 2.0) -p5 -p7');\n", - "Q2 = sympify('(p5 + p6 - (-3.5*p5 - 2.0*p6 - 2.5*p7)*(0.5*p0 - 0.5*p1 - 0.5*p10 - 0.5*p3 + 0.5*p4 + 0.5*p5 + 0.5*p6 + 0.5*p7 - 0.5*p8 + 0.5)/(-0.5*p0 + 0.5*p1 + 0.5*p10 + 0.5*p3 - 1.5*p4 - 1.5*p5 - 1.5*p6 - 1.5*p7 + 0.5*p8 - 2.0))/(-0.5*p0 + 0.5*p1 + 0.5*p10 + 0.5*p3 - 0.5*p4 - 0.5*p5 - 0.5*p6 - 0.5*p7 + 0.5*p8 - 0.5)');\n", - "\n", - "list_sym = [x,y,z,a,k,c,f,t,Q1,Q2]\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST HB P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.31096027,0.35637250,0.01393143,0.71276684,0.02311393,0.77797423,0.18093683,0.12339657,0.02398983,0.10664980];\n", - " p0 = -0.22518;\n", - " p1 = 0.16699;\n", - " p2 = 0.69629;\n", - " p3 = -0.16701;\n", - " p4 = 0.07121;\n", - " p5 = 0.21941;\n", - " p6 = -0.15009;\n", - " p7 = 0.06756;\n", - " p8 = 0.18094;\n", - " p9 = 0.01647;\n", - " p10 = 0.12340; \n", - " \n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# LIQUID\n", - "\n", - "p0 = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - "p1 = sympify('sl + 3/4*yct*sl + (-yct)');\n", - "p2 = sympify('wo + 3/4*yct*wo + (-yct)');\n", - "p3 = sympify('fo + 3/4*yct*fo');\n", - "p4 = sympify('fa + 3/4*yct*fa');\n", - "p5 = sympify('jd + 3/4*yct*jd');\n", - "p6 = sympify('hm + 3/4*yct*hm');\n", - "p7 = sympify('ek + 3/4*yct*ek');\n", - "p8 = sympify('ti + 3/4*yct*ti');\n", - "p9 = sympify('kj + 3/4*yct*kj');\n", - "p10 = sympify('yct');\n", - "p11 = sympify('h2o + 3/4*yct*h2o');\n", - "\n", - "wo = sympify('(p2+p10)/(1.0+3./4.*p10)');\n", - "sl = sympify('(p1+p10)/(1.0+3./4.*p10)');\n", - "fo = sympify('p3/(1.0+3./4.*p10)');\n", - "fa = sympify('p4/(1.0+3./4.*p10)');\n", - "jd = sympify('p5/(1.0+3./4.*p10)');\n", - "hm = sympify('p6/(1.0+3./4.*p10)');\n", - "ek = sympify('p7/(1.0+3./4.*p10)');\n", - "ti = sympify('p8/(1.0+3./4.*p10)');\n", - "kj = sympify('p9/(1.0+3./4.*p10)');\n", - "yct = sympify('p10');\n", - "h2o = sympify('p11/(1.0+3./4.*p10)');\n", - "\n", - "list_sym = [wo,sl,fo,fa,jd,hm,ek,ti,kj,yct,h2o]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST LIQ P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.23136091,0.12504183,0.37708943,0.07771158,0.04138399,0.01589978,0.01804933,0.00828193,0.00165769,0.00073959,0.00000001];\n", - " p0 = 0.10377;\n", - " p1 = 0.12437;\n", - " p2 = 0.23075;\n", - " p3 = 0.37730;\n", - " p4 = 0.07775;\n", - " p5 = 0.04141;\n", - " p6 = 0.01591;\n", - " p7 = 0.01806;\n", - " p8 = 0.00829;\n", - " p9 = 0.00166;\n", - " p10 = 0.00074; \n", - " p11 = 0.00000; \n", - "\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/PP_IGNEOUS_get_database_634.ipynb b/python/PP_IGNEOUS_get_database_634.ipynb deleted file mode 100755 index 2017f0b7..00000000 --- a/python/PP_IGNEOUS_get_database_634.ipynb +++ /dev/null @@ -1,373 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# code to generate the C function for endmembers (pure species)\n", - "# Script for igneous database\n", - "\n", - "# last update 22.02.23, NR\n", - "\n", - "# Load needed libraries\n", - "# import nlopt\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import random\n", - "\n", - "# Si 1\n", - "# Ti 2\n", - "# Al 3\n", - "# Cr 19\n", - "# Fe 4\n", - "# Mg 5\n", - "# Mn 6\n", - "# Ca 7\n", - "# Na 8\n", - "# K 9\n", - "# O 10\n", - "# H 11\n", - "\n", - "directory = 'TC_database'\n", - "database = 'tc-ds634.txt'\n", - "pathTC = directory+'/'+database\n", - "out_name = 'MAGEMin_'+database\n", - "\n", - "bar2kbar = 1e-3;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "def func_print(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " txt += str(val)\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# READ Perple_X db to add seismic data (+some new ones)\n", - "\n", - "# ref0: 1 bar, 298.15 K\n", - "path = './Perple_X/hp02ver.dat'\n", - "shift = 7;\n", - "gemPP = open(path, encoding = \"ISO-8859-1\")\n", - "lineP = gemPP.readlines()\n", - "\n", - "# create dictionary to store the shear modulus data along with the composition of the end-members\n", - "emPP = {}\n", - "emTC = {}\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "gemTC = open(pathTC,'r')\n", - "\n", - "for i in range(0,len(lineP)):\n", - "\n", - " if i > shift:\n", - " words0 = lineP[i-shift].split();\n", - " words1 = lineP[i+1-shift].split();\n", - " words2 = lineP[i-1].split()\n", - " words = lineP[i].split()\n", - "\n", - " count0 = len(words0)\n", - " count1 = len(words1)\n", - " count2 = int(len(words2)/3)\n", - " count = len(words)\n", - " \n", - " if count >= 1:\n", - " if words[0] == 'end' and count0 == 0 and count1 > 0:\n", - "\n", - " mu0 = [0.,0.,0.]\n", - " n0 = lineP[i+1-shift].split()\n", - " em_name = n0[0]\n", - " \n", - " c0 = lineP[i+2-shift].split()\n", - " emPP[em_name] = c0;\n", - " emPP[em_name].append(mu0)\n", - " \n", - " for j in range(0,count2):\n", - " emPP[em_name][1][j] = float(words2[(j+1)*3-1])\n", - " \n", - "mu0 = [0.,0.,0.]\n", - "emL2add = ['hemL','eskL','woL','ruL','H2O']\n", - "for i in emL2add:\n", - " emPP[i] = ['-']\n", - " emPP[i].append(mu0) \n", - " emPP[i][1][0] = 1e-16;\n", - " \n", - "#add missing end-members \n", - "emPP['kos'] = emPP['jd'] #Kosmochlor = jadeite. I could not find any new data on shear modulus. \n", - "\n", - "#ADD KNORRINGITE (Dymshits et al., 2014)\n", - "emPP['knor'] = ['Mg3Cr2Si3O12']\n", - "emPP['knor'].append([850000,1.4,-134])\n", - "\n", - "#ADD Picrochromite (Zou et al 2013) -> used Mg2SiO4 !?\n", - "emPP['picr'] = ['MgCr2O4']\n", - "emPP['picr'].append([1090000,0.58,-140])\n", - "\n", - "#ADD Quandelite (Zou et al 2013) -> used MgFeSiO4 !?\n", - "emPP['qnd'] = ['(Mg,Fe3+)2(Ti,Fe3+,Al)O4']\n", - "emPP['qnd'].append([1190000,1.2,-150])\n", - "\n", - "# READ TC database\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "c=1;\n", - "for lineT in gemTC:\n", - " words = lineT.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " emTC[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - " \n", - "for i in emPP:\n", - " if (emPP[i][1][0] > 1e-15):\n", - " emPP[i][1][0] *= bar2kbar;\n", - " emPP[i][1][1] *= bar2kbar;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "#first clean up the end-member file, remove first and last lines of the file\n", - "\n", - "gem = open(pathTC,'r')\n", - "\n", - "#declare endmember structure, name + thermodynamic data\n", - "em = {}\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "c=1;\n", - "for line in gem:\n", - " words = line.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " em[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - "#\"SiO2\",\"Al2O3\",\"CaO\",\"MgO\",\"FeO\",\"K2O\",\"Na2O\",\"TiO2\",\"O\",\"Cr2O3\",\"H2O\" \n", - "apo = [3.0,5.0,2.0,2.0,2.0,3.0,3.0,3.0,1.0,5.0,3.0]; #number of atoms per oxide\n", - "\n", - "# generate the C function\n", - "sp = ' '\n", - "op = ''\n", - "ip = ''\n", - "ip += 'char em_list['+str(len(em)-1)+'][5] = {'\n", - "for ix,i in enumerate(em):\n", - " if ix <(len(em)-1):\n", - " ip += '\"' + str(i)+'\", '\n", - " else:\n", - " ip += '\"' + str(i)+'\"'\n", - "ip += '};'\n", - "\n", - "op += 'struct EM_db arr_em_db['+str(len(em))+'] = {\\n'\n", - "\n", - "for ix,i in enumerate(em):\n", - " op += sp + '{\\n'\n", - " \n", - " op += sp + sp + '\"' + str(i)+'\",\\n'\n", - " for jx,j in enumerate(em[i]):\n", - " if jx == 0:\n", - " #Chemical composition\n", - " el_comp = np.zeros(19);\n", - " chem_comp = np.zeros(11);\n", - "\n", - " y = 1;\n", - " l = len(em[i][0])-1;\n", - "\n", - " while y < l:\n", - " el_comp[int(em[i][0][y])-1] = em[i][0][y+1];\n", - " y = y + 2;\n", - "\n", - " #Normalization of endmember composition\n", - " chem_comp = [el_comp[0], el_comp[2]/2, el_comp[6], el_comp[4], el_comp[3], el_comp[8]/2,el_comp[7]/2, el_comp[1],el_comp[9], el_comp[18]/2,el_comp[10]/2];\n", - "\n", - " if 2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10] != el_comp[8]:\n", - " chem_comp[8] = chem_comp[8] - (2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10]);\n", - " \n", - " apf = sum(np.array(chem_comp)*np.array(apo))\n", - " chem_comp.append(apf)\n", - " \n", - " op += sp+ sp +func_print(chem_comp)+',\\n'\n", - " \n", - " elif jx < 3 and jx > 0:\n", - " if jx == 1:\n", - " op += sp+ sp +func_print(j)+',\\n'\n", - " if jx == 2:\n", - " op += sp+ sp +func_print(j)+',\\n' \n", - " else:\n", - " third_line = [0.0]*11\n", - " for k,val in enumerate(j):\n", - " third_line[k] = val\n", - " op += sp+ sp +func_print(third_line)+',\\n'\n", - " \n", - "\n", - " if i in emPP:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += str(emPP[i][1][j])+','\n", - " else:\n", - " op += str(emPP[i][1][j])\n", - " op += '}\\n'\n", - " else:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += '0.0,'\n", - " else:\n", - " op += '0.0'\n", - " op += '}\\n'\n", - " \n", - " \n", - " \n", - " if ix < len(em)-1:\n", - " op += sp + '},\\n'\n", - " else:\n", - " op += sp + '}\\n'\n", - " \n", - "op += '};\\n\\n'\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "i = 'fo'\n", - "print(em[i])\n", - "\n", - "y = 1;\n", - "l = len(em[i][0])-1;\n", - "\n", - "while y < l:\n", - " print(em[i][0][y+1]);\n", - " y = y + 2;\n", - "\n", - " \n", - "em[i]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(op)\n", - "text_file = open(out_name, \"w\")\n", - "n = text_file.write(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.7.3" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/python/PP_IGNEOUS_get_database_635.ipynb b/python/PP_IGNEOUS_get_database_635.ipynb deleted file mode 100755 index 49af6df4..00000000 --- a/python/PP_IGNEOUS_get_database_635.ipynb +++ /dev/null @@ -1,2692 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [], - "source": [ - "# code to generate the C function for endmembers (pure species)\n", - "# Script for igneous database\n", - "\n", - "# last update 23.04.23, NR\n", - "\n", - "# Load needed libraries\n", - "# import nlopt\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import random\n", - "\n", - "# Si 1\n", - "# Ti 2\n", - "# Al 3\n", - "# Cr 19\n", - "# Fe 4\n", - "# Mg 5\n", - "# Mn 6\n", - "# Ca 7\n", - "# Na 8\n", - "# K 9\n", - "# O 10\n", - "# H 11\n", - "\n", - "directory = 'input_database_TC'\n", - "database = 'tc-ds635.txt'\n", - "pathTC = directory+'/'+database\n", - "out_name = 'MAGEMin_'+database\n", - "\n", - "bar2kbar = 1e-3;" - ] - }, - { - "cell_type": "code", - "execution_count": 9, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "def func_print(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " txt += str(val)\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# READ Perple_X db to add seismic data (+some new ones)\n", - "\n", - "# ref0: 1 bar, 298.15 K\n", - "path = './Perple_X/hp02ver.dat'\n", - "shift = 7;\n", - "gemPP = open(path, encoding = \"ISO-8859-1\")\n", - "lineP = gemPP.readlines()\n", - "\n", - "# create dictionary to store the shear modulus data along with the composition of the end-members\n", - "emPP = {}\n", - "emTC = {}\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "gemTC = open(pathTC,'r')\n", - "\n", - "for i in range(0,len(lineP)):\n", - "\n", - " if i > shift:\n", - " words0 = lineP[i-shift].split();\n", - " words1 = lineP[i+1-shift].split();\n", - " words2 = lineP[i-1].split()\n", - " words = lineP[i].split()\n", - "\n", - " count0 = len(words0)\n", - " count1 = len(words1)\n", - " count2 = int(len(words2)/3)\n", - " count = len(words)\n", - " \n", - " if count >= 1:\n", - " if words[0] == 'end' and count0 == 0 and count1 > 0:\n", - "\n", - " mu0 = [0.,0.,0.]\n", - " n0 = lineP[i+1-shift].split()\n", - " em_name = n0[0]\n", - " \n", - " c0 = lineP[i+2-shift].split()\n", - " emPP[em_name] = c0;\n", - " emPP[em_name].append(mu0)\n", - " \n", - " for j in range(0,count2):\n", - " emPP[em_name][1][j] = float(words2[(j+1)*3-1])\n", - " \n", - "mu0 = [0.,0.,0.]\n", - "emL2add = ['hemL','eskL','woL','ruL','H2O']\n", - "for i in emL2add:\n", - " emPP[i] = ['-']\n", - " emPP[i].append(mu0) \n", - " emPP[i][1][0] = 1e-16;\n", - " \n", - "#add missing end-members \n", - "emPP['kos'] = emPP['jd'] #Kosmochlor = jadeite. I could not find any new data on shear modulus. \n", - "\n", - "#ADD KNORRINGITE (Dymshits et al., 2014)\n", - "emPP['knor'] = ['Mg3Cr2Si3O12']\n", - "emPP['knor'].append([850000,1.4,-134])\n", - "\n", - "#ADD Picrochromite (Zou et al 2013) -> used Mg2SiO4 !?\n", - "emPP['picr'] = ['MgCr2O4']\n", - "emPP['picr'].append([1090000,0.58,-140])\n", - "\n", - "#ADD Quandelite (Zou et al 2013) -> used MgFeSiO4 !?\n", - "emPP['qnd'] = ['(Mg,Fe3+)2(Ti,Fe3+,Al)O4']\n", - "emPP['qnd'].append([1190000,1.2,-150])\n", - "\n", - "# READ TC database\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "c=1;\n", - "for lineT in gemTC:\n", - " words = lineT.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " emTC[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - " \n", - "for i in emPP:\n", - " if (emPP[i][1][0] > 1e-15):\n", - " emPP[i][1][0] *= bar2kbar;\n", - " emPP[i][1][1] *= bar2kbar;" - ] - }, - { - "cell_type": "code", - "execution_count": 11, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "#first clean up the end-member file, remove first and last lines of the file\n", - "\n", - "gem = open(pathTC,'r')\n", - "\n", - "#declare endmember structure, name + thermodynamic data\n", - "em = {}\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "c=1;\n", - "for line in gem:\n", - " words = line.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " em[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - "#\"SiO2\",\"Al2O3\",\"CaO\",\"MgO\",\"FeO\",\"K2O\",\"Na2O\",\"TiO2\",\"O\",\"Cr2O3\",\"H2O\" \n", - "apo = [3.0,5.0,2.0,2.0,2.0,3.0,3.0,3.0,1.0,5.0,3.0]; #number of atoms per oxide\n", - "\n", - "# generate the C function\n", - "sp = ' '\n", - "op = ''\n", - "ip = ''\n", - "ip += 'char em_list['+str(len(em)-1)+'][5] = {'\n", - "for ix,i in enumerate(em):\n", - " if ix <(len(em)-1):\n", - " ip += '\"' + str(i)+'\", '\n", - " else:\n", - " ip += '\"' + str(i)+'\"'\n", - "ip += '};'\n", - "\n", - "op += 'struct EM_db arr_em_db['+str(len(em))+'] = {\\n'\n", - "\n", - "for ix,i in enumerate(em):\n", - " op += sp + '{\\n'\n", - " \n", - " op += sp + sp + '\"' + str(i)+'\",\\n'\n", - " for jx,j in enumerate(em[i]):\n", - " if jx == 0:\n", - " #Chemical composition\n", - " el_comp = np.zeros(19);\n", - " chem_comp = np.zeros(11);\n", - "\n", - " y = 1;\n", - " l = len(em[i][0])-1;\n", - "\n", - " while y < l:\n", - " el_comp[int(em[i][0][y])-1] = em[i][0][y+1];\n", - " y = y + 2;\n", - "\n", - " #Normalization of endmember composition\n", - " chem_comp = [el_comp[0], el_comp[2]/2, el_comp[6], el_comp[4], el_comp[3], el_comp[8]/2,el_comp[7]/2, el_comp[1],el_comp[9], el_comp[18]/2,el_comp[10]/2];\n", - "\n", - " if 2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10] != el_comp[8]:\n", - " chem_comp[8] = chem_comp[8] - (2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10]);\n", - " \n", - " apf = sum(np.array(chem_comp)*np.array(apo))\n", - " chem_comp.append(apf)\n", - " \n", - " op += sp+ sp +func_print(chem_comp)+',\\n'\n", - " \n", - " elif jx < 3 and jx > 0:\n", - " if jx == 1:\n", - " op += sp+ sp +func_print(j)+',\\n'\n", - " if jx == 2:\n", - " op += sp+ sp +func_print(j)+',\\n' \n", - " else:\n", - " third_line = [0.0]*11\n", - " for k,val in enumerate(j):\n", - " third_line[k] = val\n", - " op += sp+ sp +func_print(third_line)+',\\n'\n", - " \n", - "\n", - " if i in emPP:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += str(emPP[i][1][j])+','\n", - " else:\n", - " op += str(emPP[i][1][j])\n", - " op += '}\\n'\n", - " else:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += '0.0,'\n", - " else:\n", - " op += '0.0'\n", - " op += '}\\n'\n", - " \n", - " \n", - " \n", - " if ix < len(em)-1:\n", - " op += sp + '},\\n'\n", - " else:\n", - " op += sp + '}\\n'\n", - " \n", - "op += '};\\n\\n'\n" - ] - }, - { - "cell_type": "code", - "execution_count": 12, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "struct EM_db arr_em_db[291] = {\n", - " {\n", - " \"fo\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2172.452, 0.0951, 4.366},\n", - " {0.2333, 1.494e-06, -603.8, -1.8697},\n", - " {2.85e-05, 1285.0, 3.84, -0.00299, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {810.0,0.00182,-140.0}\n", - " },\n", - " {\n", - " \"fa\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1477.337, 0.151, 4.631},\n", - " {0.2011, 1.733e-05, -1960.6, -0.9009},\n", - " {2.82e-05, 1256.0, 4.68, -0.00373, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"teph\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 5.0},\n", - " {-1733.842, 0.1559, 4.899},\n", - " {0.2196, 0.0, -1292.7, -1.3083},\n", - " {2.86e-05, 1256.0, 4.68, -0.00373, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"lrn\",\n", - " {1.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2306.836, 0.1276, 5.16},\n", - " {0.2475, -3.206e-06, 0.0, -2.0519},\n", - " {2.9e-05, 985.0, 4.07, -0.00413, 1.0, 1710.0, 0.01003, 0.05, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"mont\",\n", - " {1.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2251.151, 0.1095, 5.148},\n", - " {0.2507, -1.0433e-05, -797.2, -1.9961},\n", - " {2.87e-05, 1134.0, 3.87, -0.00341, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"chum\",\n", - " {4.0, 0.0, 0.0, 9.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 33.0},\n", - " {-9613.038, 0.4405, 19.801},\n", - " {1.071, -1.6533e-05, -7899.6, -7.3739},\n", - " {3.2e-05, 1199.0, 4.58, -0.00382, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"chdr\",\n", - " {2.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 19.0},\n", - 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" {1e-16,0.0,0.0}\n", - " },\n", - " {\n", - " \"qL\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0},\n", - " {-920.959, 0.0164, 2.73},\n", - " {0.0825, 0.0, 0.0, 0.0},\n", - " {0.0, 220.0, 9.46, -0.043, -0.035, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1e-16,0.0,0.0}\n", - " },\n", - " {\n", - " \"h2oL\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 3.0},\n", - " {-281.649, 0.0666, 1.3355},\n", - " {0.065, 0.0, 0.0, 0.0},\n", - " {0.000626, 42.28, 4.0, -0.09461, -0.0106, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1e-16,0.0,0.0}\n", - " },\n", - " {\n", - " \"foL\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2237.197, -0.062, 4.312},\n", - " {0.2694, 0.0, 0.0, 0.0},\n", - " {9.2e-05, 362.0, 10.06, -0.02779, -0.044, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1e-16,0.0,0.0}\n", - " },\n", - " {\n", - " \"faL\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1462.632, 0.096, 4.677},\n", - 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" {3.37e-05, 176.0, 14.35, -0.08153, -0.026, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1e-16,0.0,0.0}\n", - " },\n", - " {\n", - " \"neL\",\n", - " {1.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2117.007, 0.0529, 5.2},\n", - " {0.2165, 0.0, 0.0, 0.0},\n", - " {0.000137, 250.0, 7.37, -0.02948, -0.008, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"lcL\",\n", - " {2.0, 0.5, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 10.0},\n", - " {-3068.485, 0.102, 8.59},\n", - " {0.287, 0.0, 0.0, 0.0},\n", - " {6.7e-05, 175.0, 7.0, -0.04, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"ruL\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 3.0},\n", - " {-947.869, 0.001, 1.7032},\n", - " {0.1118, 0.0, 0.0, 0.0},\n", - " {0.0002901, 149.0, 8.0, -0.05369, -0.035, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1e-16,0.0,0.0}\n", - " },\n", - " {\n", - " \"bdyL\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 2.0},\n", - " {-1031.868, 0.0489, 1.83},\n", - " {0.09, 0.0, 0.0, 0.0},\n", - " {0.0002, 149.0, 8.0, -0.05369, -0.03, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"H+\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Cl-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {-167.08, 0.05673, 1.779},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.1414, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"OH-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.5, 2.0},\n", - " {-230.02, -0.01071, -0.418},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.1372, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Na+\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-240.3, 0.0584, -0.111},\n", - " {0.0, 0.0001913, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0306, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"K+\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-252.17, 0.10104, 0.906},\n", - " {0.0, 7.27e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0072, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Ca++\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-543.3, -0.0565, -1.806},\n", - " {0.0, -6.9e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0463, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Mg++\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-465.96, -0.1381, -2.155},\n", - " {0.0, -4.62e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0265, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Fe++\",\n", - 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" {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"AlOH4-\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 2.0, 9.0},\n", - " {-1495.78, 0.1269, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0965, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"KOH\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 1.0, 0.0, 0.5, 4.0},\n", - " {-473.62, 0.10962, -0.8},\n", - " {0.0, 9.45e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0293, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-162.13, 0.05673, 1.779},\n", - " {0.0, 9.03e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.054, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"KCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-400.03, 0.18481, 4.409},\n", - " {0.0, 5.43e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.038, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"NaCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-399.88, 0.12609, 2.226},\n", - " {0.0, 0.0001913, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CaCl2\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-877.06, 0.046, 3.26},\n", - " {0.0, 0.0001369, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0343, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CaCl+\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-701.28, 0.02736, 0.574},\n", - " {0.0, -6.9e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.04, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"MgCl2\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-796.08, -0.02243, 2.92},\n", - " {0.0, 0.0002399, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0186, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"MgCl+\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-632.48, -0.08137, 0.126},\n", - " {0.0, -4.62e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.1126, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"FeCl2\",\n", - " {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-375.34, 0.10988, 2.7},\n", - " {0.0, 0.0004503, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0124, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"aqSi\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0},\n", - " {-887.738, 0.04635, 1.832},\n", - " {0.0, 0.0001775, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0283, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HS-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-16.11, 0.0682, 2.065},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.092, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HSO3-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.5, 0.0, 0.5, 4.0},\n", - " {-626.22, 0.13975, 3.33},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0058, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"SO42-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 0.0, 0.0, 4.0},\n", - " {-909.6, 0.01883, 1.388},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.268, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HSO4-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.5, 0.0, 0.5, 5.0},\n", - " {-889.1, 0.12552, 3.52},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.022, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " }\n", - "};\n", - "\n", - "\n" - ] - } - ], - "source": [ - "print(op)\n", - "text_file = open(out_name, \"w\")\n", - "n = text_file.write(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.12" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/python/PP_MP-MB_get_database_62.ipynb b/python/PP_MP-MB_get_database_62.ipynb deleted file mode 100755 index cfcd09d8..00000000 --- a/python/PP_MP-MB_get_database_62.ipynb +++ /dev/null @@ -1,2422 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [], - "source": [ - "# code to generate the C function for endmembers (pure species)\n", - "# Script for metapelite and metabasite database\n", - "# Here MnO is taken into account while Cr2O3 is not (Cr2O3 is present in the igneous database):\n", - "# In the output, MnO takes the position of Cr2O3\n", - "\n", - "# last update 22.02.23, NR\n", - "\n", - "# Load needed libraries\n", - "# import nlopt\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import random\n", - "\n", - "# Si 1\n", - "# Ti 2\n", - "# Al 3\n", - "# Cr 19\n", - "# Fe 4\n", - "# Mg 5\n", - "# Mn 6\n", - "# Ca 7\n", - "# Na 8\n", - "# K 9\n", - "# O 10\n", - "# H 11\n", - "\n", - "directory = 'TC_database'\n", - "database = 'tc-ds62.txt'\n", - "pathTC = directory+'/'+database\n", - "out_name = 'MAGEMin_'+database\n", - "\n", - "bar2kbar = 1e-3;" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "def func_print(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " txt += str(val)\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# READ Perple_X db to add seismic data (+some new ones)\n", - "\n", - "# ref0: 1 bar, 298.15 K\n", - "path = './Perple_X/hp02ver.dat'\n", - "shift = 7;\n", - "gemPP = open(path, encoding = \"ISO-8859-1\")\n", - "lineP = gemPP.readlines()\n", - "\n", - "# create dictionary to store the shear modulus data along with the composition of the end-members\n", - "emPP = {}\n", - "emTC = {}\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "gemTC = open(pathTC,'r')\n", - "\n", - "for i in range(0,len(lineP)):\n", - "\n", - " if i > shift:\n", - " words0 = lineP[i-shift].split();\n", - " words1 = lineP[i+1-shift].split();\n", - " words2 = lineP[i-1].split()\n", - " words = lineP[i].split()\n", - "\n", - " count0 = len(words0)\n", - " count1 = len(words1)\n", - " count2 = int(len(words2)/3)\n", - " count = len(words)\n", - " \n", - " if count >= 1:\n", - " if words[0] == 'end' and count0 == 0 and count1 > 0:\n", - "\n", - " mu0 = [0.,0.,0.]\n", - " n0 = lineP[i+1-shift].split()\n", - " em_name = n0[0]\n", - " \n", - " c0 = lineP[i+2-shift].split()\n", - " emPP[em_name] = c0;\n", - " emPP[em_name].append(mu0)\n", - " \n", - " for j in range(0,count2):\n", - " emPP[em_name][1][j] = float(words2[(j+1)*3-1])\n", - " \n", - "mu0 = [0.,0.,0.]\n", - "emL2add = ['hemL','eskL','woL','ruL','H2O']\n", - "for i in emL2add:\n", - " emPP[i] = ['-']\n", - " emPP[i].append(mu0) \n", - " emPP[i][1][0] = 1e-16;\n", - " \n", - "#add missing end-members \n", - "emPP['kos'] = emPP['jd'] #Kosmochlor = jadeite. I could not find any new data on shear modulus. \n", - "\n", - "#ADD KNORRINGITE (Dymshits et al., 2014)\n", - "emPP['knor'] = ['Mg3Cr2Si3O12']\n", - "emPP['knor'].append([850000,1.4,-134])\n", - "\n", - "#ADD Picrochromite (Zou et al 2013) -> used Mg2SiO4 !?\n", - "emPP['picr'] = ['MgCr2O4']\n", - "emPP['picr'].append([1090000,0.58,-140])\n", - "\n", - "#ADD Quandelite (Zou et al 2013) -> used MgFeSiO4 !?\n", - "emPP['qnd'] = ['(Mg,Fe3+)2(Ti,Fe3+,Al)O4']\n", - "emPP['qnd'].append([1190000,1.2,-150])\n", - "\n", - "# READ TC database\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "c=1;\n", - "for lineT in gemTC:\n", - " words = lineT.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " emTC[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - " \n", - "for i in emPP:\n", - " if (emPP[i][1][0] > 1e-15):\n", - " emPP[i][1][0] *= bar2kbar;\n", - " emPP[i][1][1] *= bar2kbar;" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "#first clean up the end-member file, remove first and last lines of the file\n", - "\n", - "gem = open(pathTC,'r')\n", - "\n", - "#declare endmember structure, name + thermodynamic data\n", - "em = {}\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "c=1;\n", - "for line in gem:\n", - " words = line.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " em[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - "#\"SiO2\",\"Al2O3\",\"CaO\",\"MgO\",\"FeO\",\"K2O\",\"Na2O\",\"TiO2\",\"O\",\"MnO\",\"H2O\" \n", - "apo = [3.0,5.0,2.0,2.0,2.0,3.0,3.0,3.0,1.0,2.0,3.0]; #number of atoms per oxide\n", - "n_O = [2.0,3.0,1.0,1.0,1.0,1.0,1.0,2.0,1.0,1.0,1.0]\n", - "\n", - "# generate the C function\n", - "sp = ' '\n", - "op = ''\n", - "ip = ''\n", - "ip += 'char em_list['+str(len(em)-1)+'][5] = {'\n", - "for ix,i in enumerate(em):\n", - " if ix <(len(em)-1):\n", - " ip += '\"' + str(i)+'\", '\n", - " else:\n", - " ip += '\"' + str(i)+'\"'\n", - "ip += '};'\n", - "\n", - "op += 'struct EM_db arr_em_db_tc_ds62['+str(len(em))+'] = {\\n'\n", - "\n", - "for ix,i in enumerate(em):\n", - " op += sp + '{\\n'\n", - " \n", - " op += sp + sp + '\"' + str(i)+'\",\\n'\n", - " for jx,j in enumerate(em[i]):\n", - " if jx == 0:\n", - " #Chemical composition\n", - " el_comp = np.zeros(19);\n", - " chem_comp = np.zeros(11);\n", - "\n", - " y = 1;\n", - " l = len(em[i][0])-1;\n", - "\n", - " while y < l:\n", - " el_comp[int(em[i][0][y])-1] = em[i][0][y+1];\n", - " y = y + 2;\n", - "\n", - " #Normalization of endmember composition\n", - " chem_comp = [el_comp[0], el_comp[2]/2, el_comp[6], el_comp[4], el_comp[3], el_comp[8]/2,el_comp[7]/2, el_comp[1],el_comp[9], el_comp[5],el_comp[10]/2];\n", - "\n", - " if 2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + chem_comp[9]+ chem_comp[10] != el_comp[8]:\n", - " chem_comp[8] = chem_comp[8] - (2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + chem_comp[9]+ chem_comp[10]);\n", - " \n", - " apf = sum(np.array(chem_comp)*np.array(apo))\n", - " chem_comp.append(apf)\n", - " \n", - " op += sp+ sp +func_print(chem_comp)+',\\n'\n", - " \n", - " elif jx < 3 and jx > 0:\n", - " if jx == 1:\n", - " op += sp+ sp +func_print(j)+',\\n'\n", - " if jx == 2:\n", - " op += sp+ sp +func_print(j)+',\\n' \n", - " else:\n", - " third_line = [0.0]*11\n", - " for k,val in enumerate(j):\n", - " third_line[k] = val\n", - " op += sp+ sp +func_print(third_line)+',\\n'\n", - " \n", - "\n", - " if i in emPP:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += str(emPP[i][1][j])+','\n", - " else:\n", - " op += str(emPP[i][1][j])\n", - " op += '}\\n'\n", - " else:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += '0.0,'\n", - " else:\n", - " op += '0.0'\n", - " op += '}\\n'\n", - " \n", - " \n", - " \n", - " if ix < len(em)-1:\n", - " op += sp + '},\\n'\n", - " else:\n", - " op += sp + '}\\n'\n", - " \n", - "op += '};\\n\\n'\n" - ] - }, - { - "cell_type": "code", - "execution_count": 9, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "struct EM_db arr_em_db_tc_ds62[256] = {\n", - " {\n", - " \"fo\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2172.59, 0.0951, 4.366},\n", - " {0.2333, 1.494e-06, -603.8, -1.8697},\n", - " {2.85e-05, 1285.0, 3.84, -0.003, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {810.0,0.00182,-140.0}\n", - " },\n", - " {\n", - " \"fa\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1477.72, 0.151, 4.631},\n", - " {0.2011, 1.733e-05, -1960.6, -0.9009},\n", - " {2.82e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"teph\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 7.0},\n", - " {-1733.97, 0.1559, 4.899},\n", - " {0.2196, 0.0, -1292.7, -1.3083},\n", - " {2.86e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"lrn\",\n", - " {1.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2306.92, 0.1276, 5.16},\n", - " {0.2475, -3.206e-06, 0.0, -2.0519},\n", - " {2.9e-05, 985.0, 4.07, -0.0041, 1.0, 1710.0, 0.01003, 0.05, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"mont\",\n", - " {1.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2251.26, 0.1095, 5.148},\n", - " {0.2507, -1.0433e-05, -797.2, -1.9961},\n", - " {2.87e-05, 1134.0, 3.87, -0.0034, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"chum\",\n", - " {4.0, 0.0, 0.0, 9.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 33.0},\n", - " {-9613.54, 0.4405, 19.801},\n", - " {1.071, -1.6533e-05, -7899.6, -7.3739},\n", - " {3.2e-05, 1199.0, 4.58, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"chdr\",\n", - " {2.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 19.0},\n", - " {-5254.89, 0.26, 11.084},\n", - " {0.625, -1.088e-06, -2259.9, -4.9107},\n", - " {1.82e-05, 1161.0, 4.8, -0.0041, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mwd\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2138.52, 0.0939, 4.051},\n", - " {0.2087, 3.942e-06, -1709.5, -1.3028},\n", - " {2.37e-05, 1726.0, 3.84, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fwd\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1467.9, 0.146, 4.321},\n", - " {0.2011, 1.733e-05, -1960.6, -0.9009},\n", - " {2.73e-05, 1690.0, 4.35, -0.0026, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mrw\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2127.68, 0.09, 3.949},\n", - " {0.2133, 2.69e-06, -1410.4, -1.4959},\n", - " {2.01e-05, 1781.0, 4.35, -0.0024, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"frw\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1471.76, 0.14, 4.203},\n", - " {0.1668, 4.261e-05, -1705.4, -0.5414},\n", - " {2.22e-05, 1977.0, 4.92, -0.0025, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mpv\",\n", - " {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1443.03, 0.0626, 2.445},\n", - " {0.1493, 2.918e-06, -2983.0, -0.7991},\n", - " {1.87e-05, 2510.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fpv\",\n", - " {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1084.64, 0.091, 2.548},\n", - " {0.1332, 1.083e-05, -3661.4, -0.3147},\n", - " {1.87e-05, 2810.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"apv\",\n", - " {0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1646.63, 0.0518, 2.54},\n", - " {0.1395, 5.89e-06, -2460.6, -0.5892},\n", - " {1.8e-05, 2030.0, 4.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"cpv\",\n", - " {1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1541.73, 0.0735, 2.745},\n", - " {0.1593, 0.0, -967.3, -1.0754},\n", - " {1.87e-05, 2360.0, 3.9, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mak\",\n", - " {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1490.87, 0.0593, 2.635},\n", - " {0.1478, 2.015e-06, -2395.0, -0.8018},\n", - " {2.12e-05, 2110.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fak\",\n", - " {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1142.14, 0.0915, 2.76},\n", - " {0.1003, 1.3328e-05, -4364.9, 0.4198},\n", - " {2.12e-05, 2180.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"maj\",\n", - " {4.0, 0.0, 0.0, 4.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6050.4, 0.2552, 11.457},\n", - " {0.7136, -9.97e-07, -1158.2, -6.6223},\n", - " {1.83e-05, 1600.0, 4.56, -0.0028, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"py\",\n", - " {3.0, 1.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6281.96, 0.2695, 11.313},\n", - " {0.6335, 0.0, -5196.1, -4.3152},\n", - " {2.37e-05, 1743.0, 4.05, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {926.9,0.00147,-87.0}\n", - " },\n", - " {\n", - " \"alm\",\n", - " {3.0, 1.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-5260.7, 0.342, 11.525},\n", - " {0.6773, 0.0, -3772.7, -5.044},\n", - " {2.12e-05, 1900.0, 2.98, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {955.4,0.0014,-109.0}\n", - " },\n", - " {\n", - " \"spss\",\n", - " {3.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 20.0},\n", - " {-5693.49, 0.3353, 11.792},\n", - " {0.6469, 0.0, -4525.8, -4.4528},\n", - " {2.27e-05, 1740.0, 6.68, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {955.4,0.0014,-109.0}\n", - " },\n", - " {\n", - " \"gr\",\n", - " {3.0, 1.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6643.01, 0.255, 12.535},\n", - " {0.626, 0.0, -5779.2, -4.0029},\n", - " {2.2e-05, 1720.0, 5.53, -0.0032, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1070.0,0.0016,-120.0}\n", - " },\n", - " {\n", - " \"andr\",\n", - " {3.0, 0.0, 3.0, 0.0, 2.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 20.0},\n", - " {-5769.1, 0.3164, 13.204},\n", - " {0.6386, 0.0, -4955.1, -3.9892},\n", - " {2.86e-05, 1588.0, 5.68, -0.0036, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1070.0,0.0016,-120.0}\n", - " },\n", - " {\n", - " \"knor\",\n", - " {3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 18.0},\n", - " {-5687.71, 0.317, 11.738},\n", - " {0.613, 3.606e-06, -4178.0, -3.7294},\n", - " {2.37e-05, 1743.0, 4.05, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {850.0,0.0014,-134}\n", - " },\n", - " {\n", - " \"osma\",\n", - " {10.0, 2.5, 0.0, 2.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0},\n", - " {-14896.31, 0.755, 37.893},\n", - " {1.5407, -1.1359e-05, -10339.0, -11.699},\n", - " {4.7e-06, 1290.0, 4.1, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"osmm\",\n", - " {11.0, 1.5, 0.0, 3.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0},\n", - " {-14786.74, 0.74, 38.44},\n", - " {1.5255, -1.0267e-05, -10538.0, -11.337},\n", - " {4.7e-06, 1290.0, 4.1, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"osfa\",\n", - " {10.0, 2.5, 0.0, 0.0, 2.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0},\n", - " {-14215.49, 0.78, 38.45},\n", - " {1.5586, -1.1359e-05, -9476.5, -11.845},\n", - " {4.9e-06, 1290.0, 4.1, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"vsv\",\n", - " {18.0, 5.5, 19.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.5, 137.0},\n", - 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" {6.7e-05, 175.0, 7.0, -0.0394, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"H+\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Cl-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {-167.08, 0.05673, 1.779},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.1414, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"OH-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.5, 2.0},\n", - " {-230.02, -0.01071, -0.418},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.1372, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Na+\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-240.3, 0.0584, -0.111},\n", - 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" {-90.42, -0.10711, -2.22},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0339, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Al+++\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.5, 0.0, 0.0, 1.0},\n", - " {-527.23, -0.3163, -4.44},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.1427, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CO3--\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 3.0},\n", - " {-675.23, -0.05, -0.502},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.2908, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"AlOH3\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.5, 7.0},\n", - " {-1251.85, 0.0536, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.1015, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"AlOH4-\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 2.0, 9.0},\n", - " {-1495.78, 0.1269, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0965, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"KOH\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 1.0, 0.0, 0.5, 4.0},\n", - " {-473.62, 0.10962, -0.8},\n", - " {0.0, 9.45e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0293, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-162.13, 0.05673, 1.779},\n", - " {0.0, 9.03e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.054, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"KCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-400.03, 0.18481, 4.409},\n", - " {0.0, 5.43e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.038, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"NaCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-399.88, 0.12609, 2.226},\n", - " {0.0, 0.0001913, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CaCl2\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-877.06, 0.046, 3.26},\n", - " {0.0, 0.0001369, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0343, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CaCl+\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-701.28, 0.02736, 0.574},\n", - " {0.0, -6.9e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.04, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"MgCl2\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-796.08, -0.02243, 2.92},\n", - " {0.0, 0.0002399, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0186, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"MgCl+\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-632.48, -0.08137, 0.126},\n", - " {0.0, -4.62e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.1126, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"FeCl2\",\n", - " {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-375.34, 0.10988, 2.7},\n", - " {0.0, 0.0004503, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0124, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"aqSi\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0},\n", - " {-887.83, 0.04635, 1.832},\n", - " {0.0, 0.0001775, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0283, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HS-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-16.11, 0.0682, 2.065},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.092, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HSO3-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.5, 0.0, 0.5, 4.0},\n", - " {-626.22, 0.13975, 3.33},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0058, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"SO42-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 0.0, 0.0, 4.0},\n", - " {-909.6, 0.01883, 1.388},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.268, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HSO4-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.5, 0.0, 0.5, 5.0},\n", - " {-889.1, 0.12552, 3.52},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.022, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " }\n", - "};\n", - "\n", - "\n" - ] - } - ], - "source": [ - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.12" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/python/Perple_X/hp02ver.dat b/python/Perple_X/hp02ver.dat deleted file mode 100755 index 157997b3..00000000 --- a/python/Perple_X/hp02ver.dat +++ /dev/null @@ -1,2542 +0,0 @@ - - | for documentation of Perple_X thermodynamic data file structure and content refer to: - - | www.perplex.ethz.ch/perplex_thermodynamic_data_file.html - - | comments are indicated by the | character. - | check for warnings at the end of the header section. - -Holland & Powell '02 + Connolly & Kerrick '02 shear moduli |<= data base title - -begin_standard_variables |<= name (<9 characters), reference value, tolerance -P(bar) 1.00 0.1E-3 -T(K) 298.15 0.1E-4 -Y(CO2) 0.00 0.1E-6 -mu(C1) 0.00 0.1E-2 -mu(C2) 0.00 0.1E-2 -end_standard_variables - -tolerance -.1E-2 |<= DTOL for unconstrained minimization, energy units - -begin_components |<= name (<5 characters), molar weight (g) -NA2O 61.9790 -MGO 40.3040 -AL2O3 101.9610 -SIO2 60.0840 -K2O 94.1960 -CAO 56.0770 -TIO2 79.8660 -MNO 70.9370 -FEO 71.8440 -NIO 74.6930 -ZRO2 123.2200 -CL2 70.9060 -O2 31.9990 -H2O 18.0150 -CO2 44.0100 -end_components - -begin_special_components -H2O -CO2 -end_special_components - - -begin_makes - | the make definitions segment of the thermodynamic - | data file is preceded by the "begin_makes" keyword, - | and terminated by the "end_makes" keyword. Within - | this segment comments must be preceded by a "|" - | character. - - | the make definitions define new thermodynamic entities - | (e.g., fO2 buffers, endmembers etc) as a linear combination of - | the "real" entities in the thermodynamic file. the definition - | includes a "DQF" correction that is used to increment the - | G of the linearly combined G's as a function of pressure and - | temperature, i.e., the total G computed for a made entity is - | the G of the right-hand-side of the make reaction + Gdqf. - - | the format assumes data on one line of less than 240 characters, - | the expected format is - - | name = num_1 * name_1 + num_2 * name_2 ....+ num_int * name_int - | dnum_1 dnum_2 dnum_3 - - | where i num_j is a number or fraction (i.e., two numbers separated - | by a '/') and name_j are the names of the j existing entities. - | and the dqf correction to the entity 'name' is - | Gdqf(J/mol) = dnum_1 + T[K]*dnum_2 + P[bar]*dnum_3 - - | made entities are excluded from calculations in vertex if they - | are included in the excluded phase list in the computational option - | file (e.g., "in"); however, real entities to the right of the equals - | sign in a make definition are not effected by the excluded phase list. - | for example, if qL (liquid silica) is excluded, the make defintion - | q8L = 4 qL - | will function, but qL will not be considered as a possible phase in - | the vertex calculation. - - | kyco silica buffer - | kyco = 1 ky - 1 cor - | 0 0 0 - - | sphene + cc + ru + q CO2 buffer - | tcrq = 1 cc + 1 ru + 1 q - 1 sph - | 0. 0. 0. - - | Ti phengite endmember for Auzanneau et al. (CMP 159:1-24, 2010) mica model - | Gdqf corrected from -482876. to -13469.8 J/mol, D. Dolejs, Mar 6, 2010. - | tip = 1 fcel + 1 geik - 1/2 fs - | -13469.8 -14.694 .84 - - | mthm = 6 hem - 4 mt | mthm O2 buffer - | 0 0 0 - - | qfm = 2 mt + 3 q -3 fa | qfm O2 buffer - | 0 0 0 - - | qfm = 2 mt +3 q -3 fa - 1 O2 | qfm fo2 for output with frendly - | 0 0 0 - - | cco = -1 O2 - 1 gph + 1 CO2 | cco fo2 for output with frendly - | 0 0 0 - - - |emog = -1 fo - 2 gph + 1 mag + 1/2 en | EMOG O2 buffer - |0 0 0 - - |ffm = -6 fa + 3 fs + 2 mt | ffm O2 buffer - |0 0 0 - - |fff = 2 fa - 2 iron - 1 fs | iron fa fs O2 buffer - |0 0 0 - - | Mg-uelvospinel for Sp(WPC), this model pushed the - | equipartition nonsense beyond the pale. JADC, 8/14/20. -musp = 1 usp + 2 sp - 2 herc -DQF = 0 - -tbi = 1 phl - 1 fo + 1 ru + 1 q | Ti-biotite endmember for TiBio(HP) model - 45e3 0 0 - - | tbi1 = 1 phl - 1 br + 1 ru | Ti-biotite endmember for TiBio(WPH) model - | 78e3 0 0 | L Tajcamanova, 5/11/2006. - - - - | fbi = 1 east - 1/2 cor + 1/2 hem | Fe3+-biotite endmember for TiBio(WPH) model, definition corrected for - | | presumed typo in the WPH (JMG, 2007) paper by L Tajcamanova, 5/11/2007. - | 13.45e3 0 0 | fbi = 1 east - 1/2 cor + 1 hem, 8/10/2007, L Tajcamanova - - - | Fe endmembers for ultramafic mineral solution - | models, based on the talc Fe-Mg exchange. - -fbr = 1 br - 1/3 ta + 1/3 fta -0 0 0 - -fchum = 1 chum - 3 ta + 3 fta -0 0 0 - -fphA = 1 phA - 7/3 ta + 7/3 fta -0 0 0 - -fper = 1 per - 1/3 ta + 1/3 fta -0 0 0 - -fatg = 1 atg - 16 ta + 16 fta -0 0 0 - -atgts = 4 clin + 9/17 atg - 24/17 br | Tshermaks antigorite for Atg(PN) model (Padrn-Navarta et al., 2013, Lithos) --2e3 46.1 0 - -| ettore's makes for oCcM(EF): -odo = 1/2 mag 1/2 cc --1000. 0 0 -oank = 1/4 sid 1/2 cc 1/4 mag --750 0 0 - - -| odo = 1/2 mag + 1/2 cc | ordered dolmite species for H&P dolomite model -| -13.5d3 0 0 - | endmembers for the melt(HP) model, the dqf corrections - | made in the solution model could be applied here, but - | should not be done in both the thermodynamic data file - | and the solution model. The small dqf corrections here - | are made to avoid degeneracy between sil8L and silL etc. - | These may not be necessary, and are definitely superfluous - | if silL, foL and faL are excluded in calculations with - | vertex. - -sil8L = 8/5 silL | sil8L is dqf corrected in the melt(HP) solution model --20 0 0 - -fo8L = 2 foL | fa8L is dqf corrected in the melt(HP) solution model --20 0 0 - -fa8L = 2 faL | fa8L is dqf corrected in the melt(HP) solution model --20 0 0 - -q8L = 4 qL | q8L has no dqf correction --20 0 0 - - | endmembers for Green et al (2007) omph model, ds5 databases -acm_dqf = 1 acm - DQF(J/mol) = -4000 - | endmembers for the Diener et al. (JMG, 2007) amphibole models -mrb = 1 gl - 2 jd +2 acm | magnesioriebekite, stoichiometry corrected 3/30/08 JADC - DQF(J/mol) = 8d3 -ts_dqf = 1 ts | tschermakite - DQF(J/mol) = 10000 -parg_dqf = 1 parg | pargasite, Corrected from 10 kJ, 10/14/11, JADC - DQF(J/mol) = 15000 -gl_dqf = 1 gl | glaucophane, Corrected from 15 kJ, 10/14/11, MJC - DQF(J/mol) = 3000 -mpa = 1 parg -1 tr +1 anth | ortho-pargasite, stoichiometry corrected 3/30/08 JADC - DQF(J/mol) = 27d3 -ged_dqf = 1 ged | gedrite - DQF(J/mol) = 22000 -ogl_dqf = 1 gl | ortho-glaucophane - DQF(J/mol) = 15000 -fanth_dq = 1 fanth | ferro-anthophyllite - DQF(J/mol) = 7000 -omrb_dqf = 1 gl -2 jd +2 acm | ortho-magnesio riebekite (mrb dqf + 25000 J/mol), stoichiometry corrected 3/30/08 JADC - DQF(J/mol) = 33000 -cumm_dqf = 1 cumm - DQF(J/mol) = -6400 -grun_dqf = 1 grun - DQF(J/mol) = -5000 - - | make definition for coma of the unpublished - | thermocalc scapolite model -coma = 3 ab + 1 cc -25000. 0. 0. - | titano-clinohumite to fit weiss experiments. JADC, 2/08. - | tichum = 4 fo + 1/2 br + 1/2 ru - | -33581. 32. 0. - -tbit = 1 phl - 1 br + 1 ru |Ti-Fe3+ Biotite after Tajcmanova et al. (2009) -84e3 -11.5 0 |Model entered by Lucie Tajcmanova, September, 2008. - -fbit = 1 east - 1/2 cor + 1/2 hem |Ti-Fe3+ Biotite after Tajcmanova et al. (2009) -6e3 0 0 - - | Make definitions for the Smye et al (JMG, 2011, 28:753-768) - | models for Mica, Carpholite and Chloritoid, to use these - | make definitions delete the leading "|" comment characters: -ocar = 1 fcar + 1/2 hem - 1/2 cor - 45d3 0 0 -mncar = 1 mcar + 1 mang - 1 per | corrected from 1 mcar + 1 mang - 1/2 cor, G Hoschek, 10/24/11. - 30d3 0 0 -octd = 1 fctd + 1/4 hem - 1/4 cor - 125d2 0 0 -fmu = 1 mu + 1/2 hem - 1/2 cor - 30d3 0 0 | corrected from -30 kJ/mol, G Hoschek, 10/24/11. -ma_dqf = 1 ma - 3d3 0 0 - | Make definition for the White et al (JMG, 2005) garnet, Gt(WPPH), JADC, 10/24/11. -kho = 1 py - 1 gr + 1 andr - 40d3 0 0 - | Make definitions for the White et al (JMG, 2000) ilmenite, Ilm(WHP), JADC, 10/29/11. - | Corrected coeffiecients for TC un-landau, formerly, the TC DQF was used without - | modification. NOTE: the ilm and ilm_nol endmembers must be excluded from calculations - | with the Ilm(WPH) model and the ilm_nol, oilm and dilm must be excluded from calculations - | without the Ilm(WPH) model. JADC, 6/19/13. -dilm = 1 ilm_nol - | 1993 -2.1 0 => the TC DQF coeffecients, the values below are - | oilm + {DH,R*ln(4),0} - 15789.27763 -12.19977769 .1836386612d-1 - | made definitions for Sapphirine, O/D non-ideal, Taylor-Jones & Powell - | JMG 2010, 28:615-633. JADC, 6/26/2013. -| ospr = 1 spr4 - 1 jd + 1 acm -| 5d3 0 0 - | Make definitions for Kelsey & Powell (JMG, 2011) Zr melting relations. JADC, 2/6/12 -zr8L = 2 zrc | Zr-melt endmember - 69e3 0 0 - -zrg = 1 gr + 3 zrc - 6 q | Zr garnet endmember - 96e3 0.165e3 2.7 - -zrru = 1 bdy | Zr rutile endmember - 52.84e3 -0.01829e3 -0.074 - -mots = 1 mgts - 1/2 cor + 1/2 hem | ferric opx endmember MgFe3+AlSiO6 for Opx(HP) - 22d3 0 0 - -esn = 1 cats - 1/2 cor + 1/2 hem | essenite, ferric cpx endmember CaFe3+AlSiO6 for Cpx(HP) - 22d3 0 0 - -end_makes - -th pdata produced at 16.35 on Wed 13 Feb,2002 (with sigma fit = 1.089) - -The Thermocalc data base includes data for ionic aqueous species, this data can be used in -Perple_X but was not included to conserve space. To create a data base containing -this data run the program HPTOVER and add the electron component. - - JADC Mar 9, 2002. - -The Holland & Powell data base reproduced here has been augmented by shear moduli -with sources as specified in Connolly & Kerrick EPSL '02. - - JADC Mar 9, 2004. - -see comments in hp96ver.dat for additional information on changes from the -earlier hp94ver.dat and hp90ver.dat files. - -comments can be written in the data file between entries, provided the first -character of comment card is left blank. - -WARNINGS: 1) The Holland & Powell thermodynamic data herein has been augmented - by data for the Ghiorso et al. (2002, G3) pMELTS model. These data - are not necessarily consistent and results obtained using the mixed - data sources should be viewed with caution. The Ghirso et al data - consists of the following melt (liquid) endmembers: - - Name Composition - - qGL Si4O8 modified 5/16/2012, see entry - coGL Al4O6 modified 5/16/2012, see entry - faGL Fe2SiO4 modified 5/16/2012, see entry - foGL Mg2SiO4 modified 5/16/2012, see entry - woGL Ca2Si2O6 modified 5/16/2012, see entry - nasGL NaSi1/2O3/2 - kalGL KAlSiO4 modified 5/16/2012, see entry - h2oGL H2O - tiGl TiO2 - -Notation (not alphabetical!) - -Entity Symbol Formula - -akermanite ak Ca2MgSi2O7 -almandine alm Fe3Al2Si3O12 -andalusite and Al2SiO5 -andradite andr Ca3Fe2Si3O12 -clinohumite chum Mg9Si4O16(OH)2 -clinozoisite cz Ca2Al3Si3O12(OH) -cordierite crd Mg2Al4Si5O18 -epidote(ordered) ep Ca2FeAl2Si3O12(OH) -fayalite fa Fe2SiO4 -Fe-chloritoid fctd FeAl2SiO5(OH)2 -Fe-cordierite fcrd Fe2Al4Si5O18 -Fe-epidote fep Ca2Fe2AlSi3O12(OH) -Fe-osumilite fosm KFe2Al5Si10O30 -Fe-staurolite fst Fe4Al18Si7.5O48H4 -forsterite fo Mg2SiO4 -gehlenite geh Ca2Al2SiO7 -grossular gr Ca3Al2Si3O12 -hydrouscordierite hcrd Mg2Al4Si5O18H2O -hydroxy-topaz tpz Al2SiO4(OH)2 -kyanite ky Al2SiO5 -larnite-bredigite larn Ca2SiO4 -lawsonite law CaAl2Si2O7(OH)2H2O -merwinite merw Ca3MgSi2O8 -Mg-chloritoid mctd MgAl2SiO5(OH)2 -Mg-staurolite mst Mg4Al18Si7.5O48H4 -Mn-chloritoid mnctd MnAl2SiO5(OH)2 -Mn-cordierite mncrd Mn2Al4Si5O18 -Mn-staurolite mnst Mn4Al18Si7:5O48H4 -monticellite mont CaMgSiO4 -osumilite(1) osm1 KMg2Al5Si10O30 -osumilite(2) osm2 KMg3Al3Si11O30 -phase A phA Mg7Si2O8(OH)6 -pumpellyite pump Ca4MgAl5Si6O21(OH)7 -pyrope py Mg3Al2Si3O12 -rankinite rnk Ca3Si2O7 -sillimanite sill Al2SiO5 -spessartine spss Mn3Al2Si3O12 -sphene sph CaTiSiO5 -spurrite spu Ca5Si2O8(CO3) -tephroite teph Mn2SiO4 -tilleyite ty Ca5Si2O7(CO3)2 -vesuvianite vsv Ca19Mg2Al11Si18O69(OH)9 -zircon zrc ZrSiO4 -zoisite zo Ca2Al3Si3O12(OH) -acmite acm NaFeSi2O6 -Ca-tschermaks pyroxene cats CaAl2SiO6 -Diopside di CaMgSi2O6 -enstatite en Mg2Si2O6 -ferrosilite fs Fe2Si2O6 -hedenbergite hed CaFeSi2O6 -jadeite jd NaAlSi2O6 -mg-tschermak mgts MgAl2SiO6 -pseudowollastonite pswo CaSiO3 -pyroxmangite pxmn MnSiO3 -rhodonite rhod MnSiO3 -wollastonite wo CaSiO3 -anthophyllite anth Mg7Si8O22(OH)2 -cummingtonite cumm Mg7Si8O22(OH)2 -Fe-anthophyllite fanth Fe7Si8O22(OH)2 -Fe-glaucophane fgl Na2Fe3Al2Si8O22(OH)2 -ferroactinolite ftr Ca2Fe5Si8O22(OH)2 -gedrite(Na-free) ged Mg5Al4Si6O22(OH)2 -glaucophane gl Na2Mg3Al2Si8O22(OH)2 -grunerite grun Fe7Si8O22(OH)2 -pargasite parg NaCa2Mg4Al3Si6O22(OH)2 -riebeckite rieb Na2Fe5Si8O22(OH)2 -tremolite tr Ca2Mg5Si8O22(OH)2 -tschermakite ts Ca2Mg3Al4Si6O22(OH)2 -deerite deer Fe18Si12O40(OH)10 -fe-carpholite fcar FeAl2Si2O6(OH)4 -fe-sapphirine(793) fspr Fe3.5Al9Si1.5O20 -mg-carpholite mcar MgAl2Si2O6(OH)4 -sapphirine(442) spr4 Mg4Al8Si2O20 -sapphirine(793) spr7 Mg3.5Al9Si1.5O20 -annite ann KFe3AlSi3O10(OH)2 -celadonite cel KMgAlSi4O10(OH)2 -eastonite east KMg2Al3Si2O10(OH)2 -Fe-celadonite fcel KFeAlSi4O10(OH)2 -margarite ma CaAl4Si2O10(OH)2 -Mn-biotite mnbi KMn3AlSi3O10(OH)2 -muscovite mu KAl3Si3O10(OH)2 -Na-phlogopite naph NaMg3AlSi3O10(OH)2 -paragonite pa NaAl3Si3O10(OH)2 -phlogopite phl KMg3AlSi3O10(OH)2 -Al-free chlorite afchl Mg6Si4O10(OH)8 -amesite(14Ang) ames Mg4Al4Si2O10(OH)8 -clinochlore(ordered) clin Mg5Al2Si3O10(OH)8 -daphnite daph Fe5Al2Si3O10(OH)8 -Fe-sudoite fsud Fe2Al4Si3O10(OH)8 -Mn-chlorite mnchl Mn5Al2Si3O10(OH)8 -Sudoite sud Mg2Al4Si3O10(OH)8 -antigorite atg Mg48Si34O85(OH)62 -chrysotile chr Mg3Si2O5(OH)2 -Fe-talc fta Fe3Si4O10(OH)2 -Kaolinite kao Al2Si2O5(OH)4 -prehnite pre Ca2Al2Si3O10(OH)2 -pyrophyllite prl Al2Si4O10(OH)2 -talc ta Mg3Si4O10(OH)2 -tschermak-talc tats Mg2Al2Si3O10(OH)2 -albite ab NaAlSi3O8 -analcite anl NaAlSi2O6H2O -anorthite an CaAl2Si2O8 -coesite coe SiO2 -cristobalite crst SiO2 -heulandite heu CaAl2Si7O186H2O -highalbite abh NaAlSi3O8 -kalsilite kals KAlSiO4 -laumontite lmt CaAl2Si4O124H2O -leucite lc KAlSi2O6 -meionite me Ca4Al6Si6O24(CO3) -microcline mic KAlSi3O8 -nepheline ne NaAlSiO4 -quartz q SiO2 -sanidine san KAlSi3O8 -stilbite stlb CaAl2Si7O187H2O -stishovite stv SiO2 -tridymite trd SiO2 -wairakite wrk CaAl2Si4O12H2O3 -baddeleyite bdy ZrO2 -corundum cor Al2O3 -geikielite geik MgTiO3 -hematite hem Fe2O3 -hercynite herc FeAl2O4 -ilmenite ilm FeTiO3 -lime lime CaO -magnesioferrite mft MgFe2O4 -magnetite mt Fe3O4 -manganosite mang MnO -nickel oxide NiO -periclase per MgO -pyrophanite pnt MnTiO3 -rutile ru TiO2 -spinel sp MgAl2O4 -ulvospinel usp Fe2TiO4 -brucite br Mg(OH)2 -diaspore dsp AlO(OH) -goethite gth FeO(OH) -ankerite ank CaFe(CO3)2 -aragonite arag CaCO3 -calcite cc CaCO3 -dolomite dol CaMg(CO3)2 -magnesite mag MgCO3 -rhodochrosite rhc MnCO3 -siderite sid FeCO3 -diamond diam C -graphite gph C -iron iron Fe -nickel Ni Ni -carbon dioxide CO2 -carbon monoxide CO -hydrogen H2 -methane CH4 -oxygen O2 -water fluid H2O -albite liquid abL NaAlSi3O8 -anorthite liquid anL CaAl2Si2O8 -diopside liquid diL CaMgSi2O6 -enstatite liquid enL Mg2Si2O6 -fayalite liquid faL Fe2SiO4 -Fe-liquid (in KFMASH) fliq K3Fe0:5Al4Si19:5O47 -Forsterite liquid foL Mg2SiO4 -H2O liquid h2oL H2O -H2O liquid (in KFMASH) hliq H2O -K-feldspar liquid kspL KAlSi3O8 -Mg liquid (in KFMASH) mliq K3Mg0:5Al4Si19:5O47 -Silica liquid qL SiO2 -Sillimanite liquid silL Al2SiO5 -H+(aq) H+ -Cl(aq) Cl- -OH(aq) OH- -Na+(aq) Na+ -K+(aq) K+ -Ca2+(aq) Ca++ -Mg2+(aq) Mg++ -Fe2+(aq) Fe++ -Al3+(aq) Al+++ -CO3--(aq) CO3 -Al(OH)3(aq) AlOH3 -Al(OH)4----(aq) AlOH4- -KOH(aq) KOH -HCl(aq) HCL -KCl(aq) KCL -NaCl(aq) NaCl -CaCl(aq) CaCl2 -CaCl+(aq) CaCl+ -MgCl2(aq) MgCl2 -MgCl+(aq) MgCl -FeCl(aq) FeCl2 -Aqueous silica aqSi SiO2 - -the following "end" card marks the end of the header section of the data file - -end - -fo EoS = 2 | H= -2172240. -MGO(2)SIO2(1) -G0 = -2053138 S0 = 95.1 V0 = 4.366 -c1 = 233.3 c2 = .1494E-2 c3 = -603800 c5 = -1869.7 -b1 = .613E-4 b5 = -.613E-3 b6 = 1250000. b7 = -187.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - -fa EoS = 2 | H= -1478160. -SIO2(1)FEO(2) -G0 = -1378945 S0 = 151 V0 = 4.631 -c1 = 201.1 c2 = .1733E-1 c3 = -1960600 c5 = -900.9 -b1 = .505E-4 b5 = -.505E-3 b6 = 1330000. b7 = -199.5 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -teph EoS = 2 | H= -1732300. -SIO2(1)MNO(2) -G0 = -1631725 S0 = 155.9 V0 = 4.899 -c1 = 219.6 c3 = -1292700 c5 = -1308.3 -b1 = .505E-4 b5 = -.505E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -lrn EoS = 2 | H= -2307160. -SIO2(1)CAO(2) -G0 = -2192411 S0 = 127.6 V0 = 5.16 -c1 = 247.5 c2 = -.3206E-2 c5 = -2051.9 -b1 = .505E-4 b5 = -.505E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -mont EoS = 2 | H= -2252950. -MGO(1)SIO2(1)CAO(1) -G0 = -2135055 S0 = 108.1 V0 = 5.148 -c1 = 250.7 c2 = -.10433E-1 c3 = -797200 c5 = -1996.1 -b1 = .563E-4 b5 = -.563E-3 b6 = 1120000. b7 = -168 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -chum EoS = 2 | H= -9607380. -MGO(9)SIO2(4)H2O(1) -G0 = -9040340 S0 = 445 V0 = 19.785 -c1 = 1070 c2 = -.16533E-1 c3 = -7899600 c5 = -7373.9 -b1 = .61E-4 b5 = -.61E-3 b6 = 1290000. b7 = -193.5 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -py EoS = 2 | H= -6284750. -MGO(3)AL2O3(1)SIO2(3) -G0 = -5934105 S0 = 266.3 V0 = 11.318 -c1 = 633.5 c3 = -5196100 c5 = -4315.2 -b1 = .436E-4 b5 = -.436E-3 b6 = 1737000. b7 = -260.55 b8 = 4 -m0 = 926900 m1 = 1.47 m2 = -87 -end - - -alm EoS = 2 | H= -5263630. -AL2O3(1)SIO2(3)FEO(3) -G0 = -4939788 S0 = 340 V0 = 11.511 -c1 = 677.3 c3 = -3772700 c5 = -5044 -b1 = .403E-4 b5 = -.403E-3 b6 = 1690000. b7 = -253.5 b8 = 4 -m0 = 955400 m1 = 1.4 m2 = -109 -end - - -spss EoS = 2 | H= -5646410. -AL2O3(1)SIO2(3)MNO(3) -G0 = -5326387 S0 = 367 V0 = 11.792 -c1 = 584.6 c2 = -.1593E-2 c3 = -7516700 c5 = -2750.1 -b1 = .462E-4 b5 = -.462E-3 b6 = 1790000. b7 = -268.5 b8 = 4 -m0 = 955400 m1 = 1.4 m2 = -109 -end - - -gr EoS = 2 | H= -6644130. -AL2O3(1)SIO2(3)CAO(3) -G0 = -6282110 S0 = 255 V0 = 12.535 -c1 = 626 c3 = -5779200 c5 = -4002.9 -b1 = .393E-4 b5 = -.393E-3 b6 = 1680000. b7 = -252 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -andr EoS = 2 | H= -5768250. -SIO2(3)CAO(3)FEO(2)O2(.5) -G0 = -5425652 S0 = 318 V0 = 13.204 -c1 = 638.6 c3 = -4955100 c5 = -3989.2 -b1 = .393E-4 b5 = -.393E-3 b6 = 1590000. b7 = -238.5 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -osm1 EoS = 2 | H= -.1496858E8 -MGO(2)AL2O3(2.5)SIO2(10)K2O(.5) -G0 = -14122760 S0 = 701 V0 = 37.893 -c1 = 1625.8 c2 = -.35548E-1 c3 = -8063500 c5 = -13490.9 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -osm2 EoS = 2 | H= -.1481075E8 -MGO(3)AL2O3(1.5)SIO2(11)K2O(.5) -G0 = -13973340 S0 = 724 V0 = 38.44 -c1 = 1610.6 c2 = -.34457E-1 c3 = -8262099 c5 = -13128.8 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -fosm EoS = 2 | H= -.1424892E8 -AL2O3(2.5)SIO2(10)K2O(.5)FEO(2) -G0 = -13424510 S0 = 762 V0 = 38.32 -c1 = 1656 c2 = -.34163E-1 c3 = -6497700 c5 = -14114.3 -b1 = .8E-5 b5 = -.8E-4 b6 = 800000 b7 = -120 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -vsv EoS = 2 | H= -.4235251E8 -MGO(2)AL2O3(5.5)SIO2(18)CAO(19)H2O(4.5) -G0 = -39905380 S0 = 1890 V0 = 85.2 -c1 = 4488 c2 = -.57952E-1 c3 = -22269300 c5 = -33478 -b1 = .5E-4 b5 = -.5E-3 b6 = 1670000. b7 = -250.5 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -and EoS = 2 | H= -2588750. -AL2O3(1)SIO2(1) -G0 = -2440924 S0 = 92.7 V0 = 5.153 -c1 = 277.3 c2 = -.6588E-2 c3 = -1914100 c5 = -2265.6 -b1 = .411E-4 b5 = -.411E-3 b6 = 1334000. b7 = -200.1 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -ky EoS = 2 | H= -2593110. -AL2O3(1)SIO2(1) -G0 = -2442541 S0 = 83.5 V0 = 4.414 -c1 = 279.4 c2 = -.7124E-2 c3 = -2055600 c5 = -2289.4 -b1 = .404E-4 b5 = -.404E-3 b6 = 1590000. b7 = -238.5 b8 = 4 -m0 = 966000 m1 = 2 m2 = -15 -end - - -sill EoS = 2 | H= -2585860. -AL2O3(1)SIO2(1) -G0 = -2438869 S0 = 95.5 V0 = 4.986 -c1 = 280.2 c2 = -.69E-2 c3 = -1375700 c5 = -2399.4 -b1 = .221E-4 b5 = -.221E-3 b6 = 1320000. b7 = -198 b8 = 4 -m0 = 929000 m1 = 2 m2 = -15 -end - - -tpz EoS = 2 | H= -2904980. -AL2O3(1)SIO2(1)H2O(1) -G0 = -2689921 S0 = 100.5 V0 = 5.339 -c1 = 387.7 c2 = -.712E-2 c3 = -857200 c5 = -3744.2 -b1 = .404E-4 b5 = -.404E-3 b6 = 1315000. b7 = -197.25 b8 = 4 -m0 = 966000 m1 = 2 m2 = -15 -end - - -mst EoS = 2 | H= -.2510146E8 -MGO(4)AL2O3(9)SIO2(7.5)H2O(2) -G0 = -23593330 S0 = 910 V0 = 44.26 -c1 = 2820.5 c2 = -.59366E-1 c3 = -13774000 c5 = -24126 -b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -fst EoS = 2 | H= -.2375423E8 -AL2O3(9)SIO2(7.5)FEO(4)H2O(2) -G0 = -22282350 S0 = 1010 V0 = 44.88 -c1 = 2880 c2 = -.56595E-1 c3 = -10642000 c5 = -25373 -b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -mnst EoS = 2 | H= -.2420382E8 -AL2O3(9)SIO2(7.5)MNO(4)H2O(2) -G0 = -22730480 S0 = 1024 V0 = 45.46 -c1 = 2873.3 c2 = -.89064E-1 c3 = -12688000 c5 = -24749 -b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -mctd EoS = 2 | H= -3551430. -MGO(1)AL2O3(1)SIO2(1)H2O(1) -G0 = -3307815 S0 = 140 V0 = 6.875 -c1 = 464.4 c2 = -.12654E-1 c3 = -1147200 c5 = -4341 -b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -fctd EoS = 2 | H= -3215460. -AL2O3(1)SIO2(1)FEO(1)H2O(1) -G0 = -2977927 S0 = 155 V0 = 6.98 -c1 = 484.6 c2 = -.13808E-1 c3 = -198900 c5 = -4762.2 -b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -mnctd EoS = 2 | H= -3329280. -AL2O3(1)SIO2(1)MNO(1)H2O(1) -G0 = -3093616 S0 = 166 V0 = 7.175 -c1 = 464.4 c2 = -.12654E-1 c3 = -1147200 c5 = -4341 -b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -merw EoS = 2 | H= -4546260. -MGO(1)SIO2(2)CAO(3) -G0 = -4318804 S0 = 253.1 V0 = 9.847 -c1 = 417.5 c2 = .8117E-2 c3 = -2923000 c5 = -2320.3 -b1 = .615E-4 b5 = -.615E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -spu EoS = 2 | H= -5849370. -SIO2(2)CAO(5)CO2(1) -G0 = -5536279 S0 = 330 V0 = 14.697 -c1 = 614.1 c2 = -.3508E-2 c3 = -2493100 c5 = -4168 -b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -zo EoS = 2 | H= -6898520. -AL2O3(1.5)SIO2(3)CAO(2)H2O(.5) -G0 = -6502908 S0 = 297 V0 = 13.575 -c1 = 595.7 c2 = .62297E-1 c3 = -5921300 c5 = -3394.7 -b1 = .67E-4 b5 = -.67E-3 b6 = 1120000. b7 = -168 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -cz EoS = 2 | H= -6898050. -AL2O3(1.5)SIO2(3)CAO(2)H2O(.5) -G0 = -6503630 S0 = 301 V0 = 13.63 -c1 = 567 c2 = .18063E-1 c3 = -7034000 c5 = -2603 -b1 = .46E-4 b5 = -.46E-3 b6 = 1120000. b7 = -168 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -fep EoS = 2 | H= -6002200. -AL2O3(.5)SIO2(3)CAO(2)FEO(2)O2(.5)H2O(.5) -G0 = -5625115 S0 = 357 V0 = 14.19 -c1 = 520.1 c2 = .31499E-1 c3 = -15426000 c5 = 218.8 -b1 = .505E-4 b5 = -.505E-3 b6 = 1294000. b7 = -194.1 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -ep EoS = 2 | H= -6463180. -AL2O3(1)SIO2(3)CAO(2)FEO(1)O2(.25)H2O(.5) -G0 = -6077129 S0 = 328 V0 = 13.91 -c1 = 544.6 c2 = .24781E-1 c3 = -11230000 c5 = -1192.1 -b1 = .505E-4 b5 = -.505E-3 b6 = 1233000. b7 = -184.95 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -law EoS = 2 | H= -4869070. -AL2O3(1)SIO2(2)CAO(1)H2O(2) -G0 = -4513272 S0 = 230 V0 = 10.132 -c1 = 687.8 c2 = .1566E-2 c3 = 375900 c5 = -7179.2 -b1 = .582E-4 b5 = -.582E-3 b6 = 1014000. b7 = -152.1 b8 = 4 -m0 = 520000 m1 = .9613 m2 = -91 -end - - -pump EoS = 2 | H= -.143894E8 -MGO(1)AL2O3(2.5)SIO2(6)CAO(4)H2O(3.5) -G0 = -13448720 S0 = 629 V0 = 29.55 -c1 = 1720.8 c2 = -.24928E-1 c3 = -5998700 c5 = -14620.3 -b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -geh EoS = 2 | H= -3986850. -AL2O3(1)SIO2(1)CAO(2) -G0 = -3785608 S0 = 202 V0 = 9.024 -c1 = 405.7 c2 = -.7099E-2 c3 = -1188300 c5 = -3174.4 -b1 = .417E-4 b5 = -.417E-3 b6 = 1080000. b7 = -162 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -ak EoS = 2 | H= -3866300. -MGO(1)SIO2(2)CAO(2) -G0 = -3669742 S0 = 212.5 V0 = 9.254 -c1 = 385.4 c2 = .3209E-2 c3 = -247500 c5 = -2889.9 -b1 = .508E-4 b5 = -.508E-3 b6 = 1420000. b7 = -213 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -rnk EoS = 2 | H= -3944440. -SIO2(2)CAO(3) -G0 = -3744468 S0 = 210 V0 = 9.651 -c1 = 372.3 c2 = -.2893E-2 c3 = -2462400 c5 = -2181.3 -b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -ty EoS = 2 | H= -6368190. -SIO2(2)CAO(5)CO2(2) -G0 = -6010097 S0 = 390 V0 = 17.039 -c1 = 741.7 c2 = -.5345E-2 c3 = -1434600 c5 = -5878.5 -b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -crd EoS = 2 | H= -9163560. -MGO(2)AL2O3(2)SIO2(5) -G0 = -8653094 S0 = 407.5 V0 = 23.322 -c1 = 821.3 c2 = .43339E-1 c3 = -8211200 c5 = -5000 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - - -hcrd EoS = 2 | H= -9447170. -MGO(2)AL2O3(2)SIO2(5)H2O(1) -G0 = -8890938 S0 = 487.3 V0 = 23.322 -c1 = 869.7 c2 = .51995E-1 c3 = -7723700 c5 = -5251.2 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - - -fcrd EoS = 2 | H= -8436360. -AL2O3(2)SIO2(5)FEO(2) -G0 = -7949239 S0 = 475 V0 = 23.71 -c1 = 851.5 c2 = .44724E-1 c3 = -6645000 c5 = -5623.4 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - - -mncrd EoS = 2 | H= -8681360. -AL2O3(2)SIO2(5)MNO(2) -G0 = -8191419 S0 = 475 V0 = 24.027 -c1 = 847.7 c2 = .2849E-1 c3 = -7668200 c5 = -5311.4 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - - | phase as modified for lars (commented out) - | phA 1 0 0 0 H= -7130190. - | 0. 7. 0. 2. 0. 0. 0. 0. 0. 0. 0. 0. 0. 3. 0. - | -6580054. 390. 15.3 964. -.11521E-1 -4517800. - | 0. -7724.7 0. 0. 0.826E-4 0. - | 0. 0. -.826E-3 1514848. -217.5 4. - | original HP phase A data: - -phA EoS = 2 |H= -7130190. -MGO(7)SIO2(2)H2O(3) -G0 = -6609954 S0 = 350 V0 = 15.442 -c1 = 964 c2 = -.11521E-1 c3 = -4517800 c5 = -7724.7 -b1 = .826E-4 b5 = -.826E-3 b6 = 1450000. b7 = -217.5 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -sph EoS = 2 | H= -2595490. -SIO2(1)CAO(1)TIO2(1) -G0 = -2454504 S0 = 131.2 V0 = 5.565 -c1 = 233.7 c2 = .4043E-2 c3 = -2306500 c5 = -1207.6 -b1 = .42E-4 b5 = -.42E-3 b6 = 1100000. b7 = -165 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -zrc EoS = 2 | H= -2031820. -SIO2(1)ZRO2(1) -G0 = -1917278 S0 = 84.03 V0 = 3.926 -c1 = 237 c2 = -.1788E-1 c3 = -149600 c5 = -2267.8 -b1 = .222E-4 b5 = -.222E-3 b6 = 1160000. b7 = -174 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -en EoS = 2 | H= -3090500. -MGO(2)SIO2(2) -G0 = -2915760 S0 = 132.5 V0 = 6.262 -c1 = 356.2 c2 = -.299E-2 c3 = -596900 c5 = -3185.3 -b1 = .505E-4 b5 = -.505E-3 b6 = 1070000. b7 = -160.5 b8 = 4 -m0 = 757000 m1 = 1.5 m2 = -115 -end - - | 0.757e6 2.0 -90. 0. 0. 0. 0. 0. 0. 0. => C/K values - -fs EoS = 2 | H= -2388650. -SIO2(2)FEO(2) -G0 = -2234453 S0 = 190.6 V0 = 6.592 -c1 = 398.7 c2 = -.6579E-2 c3 = 1290100 c5 = -4058 -b1 = .632E-4 b5 = -.632E-3 b6 = 1010000. b7 = -151.5 b8 = 4 -m0 = 514000 m1 = 1.5 m2 = -115 -end - - | 0.514e6 2.0 -90. 0. 0. 0. 0. 0. 0. 0. => C/K values - -mgts EoS = 2 | H= -3189350. -MGO(1)AL2O3(1)SIO2(1) -G0 = -3012610 S0 = 131 V0 = 5.9 -c1 = 371.4 c2 = -.4082E-2 c3 = -398400 c5 = -3547.1 -b1 = .508E-4 b5 = -.508E-3 b6 = 1143999. b7 = -171.6 b8 = 4 -m0 = 757000 m1 = 1.5 m2 = -115 -end - - -di EoS = 2 | H= -3202720. -MGO(1)SIO2(2)CAO(1) -G0 = -3028353 S0 = 142.7 V0 = 6.619 -c1 = 314.5 c2 = .41E-4 c3 = -2745900 c5 = -2020.1 -b1 = .57E-4 b5 = -.57E-3 b6 = 1223000. b7 = -183.45 b8 = 4 -m0 = 670000 m1 = 1.7 m2 = -100 -end - - -hed EoS = 2 | H= -2844360. -SIO2(2)CAO(1)FEO(1) -G0 = -2680995 S0 = 174.2 V0 = 6.795 -c1 = 340.2 c2 = .812E-3 c3 = -1047800 c5 = -2646.7 -b1 = .57E-4 b5 = -.57E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 610000 m1 = 1.7 m2 = -100 -end - - -jd EoS = 2 | H= -3027850. -NA2O(.5)AL2O3(.5)SIO2(2) -G0 = -2849148 S0 = 133.5 V0 = 6.04 -c1 = 301.1 c2 = .10143E-1 c3 = -2239300 c5 = -2055.1 -b1 = .466E-4 b5 = -.466E-3 b6 = 1284000. b7 = -192.6 b8 = 4 -m0 = 840000 m1 = 1.7 m2 = -130 -end - - -acm EoS = 2 | H= -2586610. -NA2O(.5)SIO2(2)FEO(1)O2(.25) -G0 = -2419288 S0 = 170.6 V0 = 6.459 -c1 = 307.1 c2 = .16758E-1 c3 = -1685500 c5 = -2125.8 -b1 = .466E-4 b5 = -.466E-3 b6 = 1060000. b7 = -159 b8 = 4 -m0 = 580000 m1 = 2 m2 = -10 -end - - -cats EoS = 2 | H= -3307000. -AL2O3(1)SIO2(1)CAO(1) -G0 = -3129678 S0 = 138 V0 = 6.356 -c1 = 347.6 c2 = -.6974E-2 c3 = -1781600 c5 = -2757.5 -b1 = .443E-4 b5 = -.443E-3 b6 = 1140000. b7 = -171 b8 = 4 -m0 = 740000 m1 = 2 m2 = -20 -end - - -rhod EoS = 2 | H= -1321760. -SIO2(1)MNO(1) -G0 = -1244801 S0 = 100.5 V0 = 3.494 -c1 = 138.4 c2 = .4088E-2 c3 = -1936000 c5 = -538.9 -b1 = .508E-4 b5 = -.508E-3 b6 = 1250000. b7 = -187.5 b8 = 4 -m0 = 740000 m1 = 2 m2 = -20 -end - - -pxmn EoS = 2 | H= -1322540. -SIO2(1)MNO(1) -G0 = -1245224 S0 = 99.3 V0 = 3.472 -c1 = 138.4 c2 = .4088E-2 c3 = -1936000 c5 = -538.9 -b1 = .508E-4 b5 = -.508E-3 b6 = 1250000. b7 = -187.5 b8 = 4 -m0 = 740000 m1 = 2 m2 = -20 -end - - -wo EoS = 2 | H= -1634110. -SIO2(1)CAO(1) -G0 = -1548917 S0 = 82.5 V0 = 3.993 -c1 = 159.3 c3 = -967300 c5 = -1075.4 -b1 = .46E-4 b5 = -.46E-3 b6 = 795000 b7 = -119.25 b8 = 4 -m0 = 620000 m1 = 1.7 m2 = -100 -end - - -pswo EoS = 2 | H= -1627740. -SIO2(1)CAO(1) -G0 = -1544246 S0 = 88.2 V0 = 4.008 -c1 = 157.8 c3 = -967300 c5 = -1075.4 -b1 = .539E-4 b5 = -.539E-3 b6 = 1050000. b7 = -157.5 b8 = 4 -m0 = 620000 m1 = 1.7 m2 = -100 -end - - -tr EoS = 2 | H= -.1231023E8 -MGO(5)SIO2(8)CAO(2)H2O(1) -G0 = -11582670 S0 = 550 V0 = 27.27 -c1 = 1260.2 c2 = .383E-2 c3 = -11455000 c5 = -8237.601 -b1 = .534E-4 b5 = -.534E-3 b6 = 762000.1 b7 = -114.3 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -ftr EoS = 2 | H= -.1050391E8 -SIO2(8)CAO(2)FEO(5)H2O(1) -G0 = -9833597 S0 = 715 V0 = 28.28 -c1 = 1290 c2 = .29991E-1 c3 = -8447500 c5 = -8947 -b1 = .534E-4 b5 = -.534E-3 b6 = 760000 b7 = -114 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -ts EoS = 2 | H= -.1254101E8 -MGO(3)AL2O3(2)SIO2(6)CAO(2)H2O(1) -G0 = -11808850 S0 = 545 V0 = 26.8 -c1 = 1244.8 c2 = .24348E-1 c3 = -11965000 c5 = -8112.1 -b1 = .534E-4 b5 = -.534E-3 b6 = 760000 b7 = -114 b8 = 4 -m0 = 524500 m1 = 1.012085 m2 = -81.5 -end - - -parg EoS = 2 | H= -.127206E8 -NA2O(.5)MGO(4)AL2O3(1.5)SIO2(6)CAO(2)H2O(1) -G0 = -11988550 S0 = 601 V0 = 27.19 -c1 = 1280.2 c2 = .22997E-1 c3 = -12359500 c5 = -8065.8 -b1 = .534E-4 b5 = -.534E-3 b6 = 912000 b7 = -136.8 b8 = 4 -m0 = 432000 m1 = .8266 m2 = -67 -end - - -gl EoS = 2 | H= -.1196964E8 -NA2O(1)MGO(3)AL2O3(1)SIO2(8)H2O(1) -G0 = -11234430 S0 = 535 V0 = 26.05 -c1 = 1717.5 c2 = -.12107 c3 = 7075000 c5 = -19272 -b1 = .53E-4 b5 = -.53E-3 b6 = 882999.9 b7 = -132.45 b8 = 4 -m0 = 696000 m1 = 1.20833 m2 = -94 -end - - -fgl EoS = 2 | H= -.1089164E8 -NA2O(1)AL2O3(1)SIO2(8)FEO(3)H2O(1) -G0 = -10187790 S0 = 624 V0 = 26.59 -c1 = 1762.9 c2 = -.118992 c3 = 9423700 c5 = -20207.1 -b1 = .53E-4 b5 = -.53E-3 b6 = 890000 b7 = -133.5 b8 = 4 -m0 = 696000 m1 = 1.20833 m2 = -94 -end - - -rieb EoS = 2 | H= -.1003511E8 -NA2O(1)SIO2(8)FEO(5)O2(.5)H2O(1) -G0 = -9351875 S0 = 691 V0 = 27.49 -c1 = 1746.9 c2 = -.113572 c3 = 9370300 c5 = -19468.7 -b1 = .53E-4 b5 = -.53E-3 b6 = 890000 b7 = -133.5 b8 = 4 -m0 = 696000 m1 = 1.20833 m2 = -94 -end - - -anth EoS = 2 | H= -.1206926E8 -MGO(7)SIO2(8)H2O(1) -G0 = -11342860 S0 = 536 V0 = 26.54 -c1 = 1277.3 c2 = .25825E-1 c3 = -9704600 c5 = -9074.7 -b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -fanth EoS = 2 | H= -9627250. -SIO2(8)FEO(7)H2O(1) -G0 = -8968476 S0 = 725 V0 = 27.87 -c1 = 1383.1 c2 = .30669E-1 c3 = -4224700 c5 = -11257.6 -b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -cumm EoS = 2 | H= -.1205757E8 -MGO(7)SIO2(8)H2O(1) -G0 = -11332370 S0 = 540 V0 = 26.33 -c1 = 1277.3 c2 = .25825E-1 c3 = -9704600 c5 = -9074.7 -b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -grun EoS = 2 | H= -9613260. -SIO2(8)FEO(7)H2O(1) -G0 = -8955976 S0 = 730 V0 = 27.84 -c1 = 1383.1 c2 = .30669E-1 c3 = -4224700 c5 = -11257.6 -b1 = .5E-4 b5 = -.5E-3 b6 = 648000 b7 = -97.2 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -ged EoS = 2 | H= -.1231988E8 -MGO(5)AL2O3(2)SIO2(6)H2O(1) -G0 = -11584120 S0 = 515 V0 = 25.8 -c1 = 1307.7 c2 = .23642E-1 c3 = -9307400 c5 = -9799 -b1 = .48E-4 b5 = -.48E-3 b6 = 770000 b7 = -115.5 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -spr4 EoS = 2 | H= -.1101977E8 -MGO(4)AL2O3(4)SIO2(2) -G0 = -10422240 S0 = 443 V0 = 19.905 -c1 = 1160.3 c2 = -.24324E-1 c3 = -7706600 c5 = -8974.2 -b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - - -spr7 EoS = 2 | H= -.1106577E8 -MGO(3.5)AL2O3(4.5)SIO2(1.5) -G0 = -10468950 S0 = 448 V0 = 19.775 -c1 = 1167.9 c2 = -.2487E-1 c3 = -7607300 c5 = -9155.3 -b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - - -fspr EoS = 2 | H= -9835830. -AL2O3(4.5)SIO2(1.5)FEO(3.5) -G0 = -9275354 S0 = 551 V0 = 20.391 -c1 = 1257.8 c2 = -.22171E-1 c3 = -1664000 c5 = -11348.4 -b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -mcar EoS = 2 | H= -4781270. -MGO(1)AL2O3(1)SIO2(2)H2O(2) -G0 = -4422178 S0 = 210 V0 = 10.59 -c1 = 667.8 c2 = -.12559E-1 c3 = -1167100 c5 = -6440 -b1 = .5E-4 b5 = -.5E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -fcar EoS = 2 | H= -4413440. -AL2O3(1)SIO2(2)FEO(1)H2O(2) -G0 = -4069375 S0 = 255 V0 = 10.69 -c1 = 674.8 c2 = -.10092E-1 c3 = -715800 c5 = -6554.5 -b1 = .5E-4 b5 = -.5E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -deer EoS = 2 | H= -.1834767E8 -SIO2(12)FEO(18)O2(1.5)H2O(5) -G0 = -16901570 S0 = 1650 V0 = 55.74 -c1 = 3164.4 c2 = -.27883E-1 c3 = -5039100 c5 = -26721 -b1 = .5E-4 b5 = -.5E-3 b6 = 630000 b7 = -94.5 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -mu EoS = 2 | H= -5984180. -AL2O3(1.5)SIO2(3)K2O(.5)H2O(1) -G0 = -5603722 S0 = 292 V0 = 14.083 -c1 = 756.4 c2 = -.1984E-1 c3 = -2170000 c5 = -6979.2 -b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -cel EoS = 2 | H= -5842450. -MGO(1)AL2O3(.5)SIO2(4)K2O(.5)H2O(1) -G0 = -5462950 S0 = 290 V0 = 13.957 -c1 = 741.2 c2 = -.18748E-1 c3 = -2368800 c5 = -6616.9 -b1 = .596E-4 b5 = -.596E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -fcel EoS = 2 | H= -5477590. -AL2O3(.5)SIO2(4)K2O(.5)FEO(1)H2O(1) -G0 = -5111327 S0 = 329 V0 = 14.07 -c1 = 756.3 c2 = -.19147E-1 c3 = -1586100 c5 = -6928.7 -b1 = .596E-4 b5 = -.596E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -pa EoS = 2 | H= -5946330. -NA2O(.5)AL2O3(1.5)SIO2(3)H2O(1) -G0 = -5565091 S0 = 276 V0 = 13.211 -c1 = 803 c2 = -.3158E-1 c3 = 217000 c5 = -8151 -b1 = .774E-4 b5 = -.774E-3 b6 = 550000 b7 = -82.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -ma EoS = 2 | H= -6241150. -AL2O3(2)SIO2(2)CAO(1)H2O(1) -G0 = -5857267 S0 = 267 V0 = 12.964 -c1 = 744.4 c2 = -.168E-1 c3 = -2074400 c5 = -6783.2 -b1 = .487E-4 b5 = -.487E-3 b6 = 1300000. b7 = -195 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -phl EoS = 2 | H= -6219210. -MGO(3)AL2O3(.5)SIO2(3)K2O(.5)H2O(1) -G0 = -5837160 S0 = 328 V0 = 14.964 -c1 = 770.3 c2 = -.36939E-1 c3 = -2328900 c5 = -6531.6 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -ann EoS = 2 | H= -5151860. -AL2O3(.5)SIO2(3)K2O(.5)FEO(3)H2O(1) -G0 = -4801474 S0 = 418 V0 = 15.432 -c1 = 815.7 c2 = -.34861E-1 c3 = 19800 c5 = -7466.7 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -mnbi EoS = 2 | H= -5462860. -AL2O3(.5)SIO2(3)K2O(.5)MNO(3)H2O(1) -G0 = -5112715 S0 = 433 V0 = 15.264 -c1 = 809.9 c2 = -.59213E-1 c3 = -1514400 c5 = -6998.7 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -east EoS = 2 | H= -6338210. -5951625. -MGO(2)AL2O3(1.5)SIO2(2)K2O(.5)H2O(1) -G0 = -5951625 S0 = 318 V0 = 14.738 -c1 = 785.5 c2 = -.38031E-1 c3 = -2130300 c5 = -6893.7 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -naph EoS = 2 | H= -6172870. -NA2O(.5)MGO(3)AL2O3(.5)SIO2(3)H2O(1) -G0 = -5791828 S0 = 318 V0 = 14.45 -c1 = 773.5 c2 = -.40229E-1 c3 = -2597900 c5 = -6512.6 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -clin EoS = 2 | H= -8912480. -MGO(5)AL2O3(1)SIO2(3)H2O(4) -G0 = -8251890 S0 = 430.5 V0 = 21.09 -c1 = 1161.8 c2 = .10133E-1 c3 = -7657300 c5 = -9690.899 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -ames EoS = 2 | H= -9034470. -MGO(4)AL2O3(2)SIO2(2)H2O(4) -G0 = -8366214 S0 = 410 V0 = 20.52 -c1 = 1177 c2 = .9041E-2 c3 = -7458700 c5 = -10053 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -afchl EoS = 2 | H= -8727500. -MGO(6)SIO2(4)H2O(4) -G0 = -8067718 S0 = 428 V0 = 21.66 -c1 = 1146.6 c2 = .11225E-1 c3 = -7855900 c5 = -9328.8 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -daph EoS = 2 | H= -7135350. -AL2O3(1)SIO2(3)FEO(5)H2O(4) -G0 = -6522911 S0 = 565 V0 = 21.34 -c1 = 1237.4 c2 = .13594E-1 c3 = -3743000 c5 = -11250 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -mnchl EoS = 2 | H= -7666560. -AL2O3(1)SIO2(3)MNO(5)H2O(4) -G0 = -7056014 S0 = 595 V0 = 22.59 -c1 = 1227.8 c2 = -.2699E-1 c3 = -6299800 c5 = -10469.4 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -sud EoS = 2 | H= -8626230. -MGO(2)AL2O3(2)SIO2(3)H2O(4) -G0 = -7970064 S0 = 404 V0 = 20.3 -c1 = 1436.1 c2 = -.48749E-1 c3 = -2748500 c5 = -13764 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -fsud EoS = 2 | H= -7904130. -AL2O3(2)SIO2(3)FEO(2)H2O(4) -G0 = -7268477 S0 = 462 V0 = 20.4 -c1 = 1466.3 c2 = -.47365E-1 c3 = -1182800 c5 = -14388 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -prl EoS = 2 | H= -5640620. -AL2O3(1)SIO2(4)H2O(1) -G0 = -5266608 S0 = 239.4 V0 = 12.81 -c1 = 784.5 c2 = -.42948E-1 c3 = 1251000 c5 = -8495.9 -b1 = .75E-4 b5 = -.75E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -ta EoS = 2 | H= -5897150. -MGO(3)SIO2(4)H2O(1) -G0 = -5516955 S0 = 260 V0 = 13.625 -c1 = 622.2 c3 = -6385500 c5 = -3916.3 -b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -fta EoS = 2 | H= -4803160. -SIO2(4)FEO(3)H2O(1) -G0 = -4455225 S0 = 352 V0 = 14.225 -c1 = 579.7 c2 = .39494E-1 c3 = -6459300 c5 = -3088.1 -b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -tats EoS = 2 | H= -5987760. -MGO(2)AL2O3(1)SIO2(3)H2O(1) -G0 = -5605713 S0 = 259 V0 = 13.51 -c1 = 549.5 c2 = .36324E-1 c3 = -8606600 c5 = -2515.3 -b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -kao EoS = 2 | H= -4122140. -AL2O3(1)SIO2(2)H2O(2) -G0 = -3801504 S0 = 203.7 V0 = 9.934 -c1 = 436.7 c2 = -.34295E-1 c3 = -4055900 c5 = -2699.1 -b1 = .51E-4 b5 = -.51E-3 b6 = 645000 b7 = -96.75 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -pre EoS = 2 | H= -6203140. -AL2O3(1)SIO2(3)CAO(2)H2O(1) -G0 = -5825834 S0 = 292.8 V0 = 14.026 -c1 = 724.9 c2 = -.13865E-1 c3 = -2059000 c5 = -6323.9 -b1 = .51E-4 b5 = -.51E-3 b6 = 835000 b7 = -125.25 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -chr EoS = 2 | H= -4359130. -MGO(3)SIO2(2)H2O(2) -G0 = -4031415 S0 = 221.3 V0 = 10.746 -c1 = 624.7 c2 = -.2077E-1 c3 = -1721800 c5 = -5619.4 -b1 = .47E-4 b5 = -.47E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 146364 m1 = 5.37 m2 = -88.8 -end - - -atg EoS = 2 | H= -.7142492E8 -MGO(48)SIO2(34)H2O(31) -G0 = -66132440 S0 = 3591 V0 = 175.48 -c1 = 9621 c2 = -.91183E-1 c3 = -35941600 c5 = -83034.2 -b1 = .47E-4 b5 = -.47E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 146364 m1 = 5.37 m2 = -88.8 -end - - -ab EoS = 2 | H= -3934530. -NA2O(.5)AL2O3(.5)SIO2(3) -G0 = -3711877 S0 = 210.1 V0 = 10.006 -c1 = 452 c2 = -.13364E-1 c3 = -1275900 c5 = -3953.6 -b1 = .456E-4 b5 = -.456E-3 b6 = 593000 b7 = -88.95 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -abh EoS = 2 | H= -3924770. -NA2O(.5)AL2O3(.5)SIO2(3) -G0 = -3706083 S0 = 223.4 V0 = 10.109 -c1 = 452 c2 = -.13364E-1 c3 = -1275900 c5 = -3953.6 -b1 = .456E-4 b5 = -.456E-3 b6 = 593000 b7 = -88.95 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -mic EoS = 2 | H= -3975100. -AL2O3(.5)SIO2(3)K2O(.5) -G0 = -3750217 S0 = 216 V0 = 10.892 -c1 = 448.8 c2 = -.10075E-1 c3 = -1007300 c5 = -3973.1 -b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -san EoS = 2 | H= -3964950. -AL2O3(.5)SIO2(3)K2O(.5) -G0 = -3744241 S0 = 230 V0 = 10.9 -c1 = 448.8 c2 = -.10075E-1 c3 = -1007300 c5 = -3973.1 -b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -an EoS = 2 | H= -4233420. -AL2O3(1)SIO2(2)CAO(1) -G0 = -4007795 S0 = 200 V0 = 10.079 -c1 = 371.6 c2 = .12615E-1 c3 = -4110200 c5 = -2038.4 -b1 = .238E-4 b5 = -.238E-3 b6 = 919000 b7 = -137.85 b8 = 4 -m0 = 421000 m1 = 3.48 m2 = -43 -end - - -q EoS = 2 | H= -910840. -SIO2(1) -G0 = -856424.6 S0 = 41.5 V0 = 2.2688 -c1 = 110.7 c2 = -.5189E-2 c5 = -1128.3 -b1 = .65E-5 b5 = -.65E-4 b6 = 750000 b7 = -112.5 b8 = 4 -m0 = 431250 m1 = .46 m2 = -14 -end - - -trd EoS = 2 | H= -906690. -SIO2(1) -G0 = -853646.1 S0 = 46.1 V0 = 2.7 -c1 = 97.9 c2 = -.335E-2 c3 = -636200 c5 = -774 -b1 = .5E-5 b5 = -.5E-4 b6 = 750000 b7 = -112.5 b8 = 4 -m0 = 431250 m1 = .46 m2 = -14 -end - - -crst EoS = 2 | H= -906000. -SIO2(1) -G0 = -853075.4 S0 = 46.5 V0 = 2.61 -c1 = 97.9 c2 = -.335E-2 c3 = -636200 c5 = -774 -b1 = .81E-5 b5 = -.81E-4 b6 = 600000 b7 = -90 b8 = 4 -m0 = 431250 m1 = .46 m2 = -14 -end - - -coe EoS = 2 | H= -905490. -SIO2(1) -G0 = -850865.9 S0 = 40.8 V0 = 2.064 -c1 = 96.5 c2 = -.577E-3 c3 = -444800 c5 = -798.2 -b1 = .18E-4 b5 = -.18E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 620000 m1 = 1.5 m2 = -150 -end - - | 0.59d6 1.40097 -24. 0. 0. 0. 0. 0. 0. 0. helffrich www1.gly.bris.ac.uk/~ge - -stv EoS = 2 | H= -875670. -SIO2(1) -G0 = -816186.1 S0 = 24.5 V0 = 1.4014 -c1 = 68.1 c2 = .601E-2 c3 = -1978200 c5 = -82.1 -b1 = .25E-4 b5 = -.25E-3 b6 = 3160000. b7 = -474 b8 = 4 -m0 = 2170000 m1 = 1.8 m2 = -180 -end - - | 2.26E+06 1.8 -24.0 0. 0. 0. 0. 0. 0. 0. CK '02 - -ne EoS = 2 | H= -2095070. -NA2O(.5)AL2O3(.5)SIO2(1) -G0 = -1980443 S0 = 124.4 V0 = 5.419 -c1 = 272.7 c2 = -.12398E-1 c5 = -2763.1 -b1 = .81E-4 b5 = -.81E-3 b6 = 600000 b7 = -90 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -kals EoS = 2 | H= -2121900. -AL2O3(.5)SIO2(1)K2O(.5) -G0 = -2006146 S0 = 134 V0 = 6.04 -c1 = 242 c2 = -.4482E-2 c3 = -895800 c5 = -1935.8 -b1 = .576E-4 b5 = -.576E-3 b6 = 589999.9 b7 = -88.5 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -lc EoS = 2 | H= -3029170. -AL2O3(.5)SIO2(2)K2O(.5) -G0 = -2866305 S0 = 200 V0 = 8.828 -c1 = 369.8 c2 = -.16332E-1 c3 = 684700 c5 = -3683.1 -b1 = .367E-4 b5 = -.367E-3 b6 = 630000 b7 = -94.5 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -me EoS = 2 | H= -.1384337E8 -AL2O3(3)SIO2(6)CAO(4)CO2(1) -G0 = -13105920 S0 = 752 V0 = 33.985 -c1 = 1359 c2 = .36442E-1 c3 = -8594700 c5 = -9598.2 -b1 = .316E-4 b5 = -.316E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -wrk EoS = 2 | H= -6666380. -AL2O3(1)SIO2(4)CAO(1)H2O(2) -G0 = -6220237 S0 = 375 V0 = 19.04 -c1 = 838.3 c2 = -.2146E-1 c3 = -2272000 c5 = -7292.3 -b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -lmt EoS = 2 | H= -7268410. -AL2O3(1)SIO2(4)CAO(1)H2O(4) -G0 = -6707599 S0 = 457 V0 = 20.37 -c1 = 1013.4 c2 = -.21413E-1 c3 = -2235800 c5 = -8806.7 -b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -heu EoS = 2 | H= -.105991E8 -AL2O3(1)SIO2(7)CAO(1)H2O(6) -G0 = -9762014 S0 = 669 V0 = 31.8 -c1 = 1504.8 c2 = -.33224E-1 c3 = -2959300 c5 = -13297.2 -b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -stlb EoS = 2 | H= -.1089895E8 -AL2O3(1)SIO2(7)CAO(1)H2O(7) -G0 = -10004530 S0 = 710 V0 = 32.87 -c1 = 1588.4 c2 = -.32043E-1 c3 = -3071600 c5 = -13966.9 -b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -anl EoS = 2 | H= -3309960. -NA2O(.5)AL2O3(.5)SIO2(2)H2O(1) -G0 = -3091067 S0 = 232 V0 = 9.74 -c1 = 643.5 c2 = -.16067E-1 c3 = 9302300 c5 = -9179.6 -b1 = .5E-4 b5 = -.5E-3 b6 = 400000 b7 = -60 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -lime EoS = 2 | H= -634940. -CAO(1) -G0 = -603297.3 S0 = 38.1 V0 = 1.6764 -c1 = 52.4 c2 = .3673E-2 c3 = -750700 c5 = -51 -b1 = .665E-4 b5 = -.6649999E-3 b6 = 1160000. b7 = -174 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -ru EoS = 2 | H= -944190. -TIO2(1) -G0 = -888963.7 S0 = 50.6 V0 = 1.882 -c1 = 90.4 c2 = .29E-2 c5 = -623.8 -b1 = .443E-4 b5 = -.443E-3 b6 = 2224999. b7 = -333.75 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -per EoS = 2 | H= -601590. -MGO(1) -G0 = -569276.5 S0 = 26.9 V0 = 1.125 -c1 = 60.5 c2 = .362E-3 c3 = -535800 c5 = -299.2 -b1 = .62E-4 b5 = -.62E-3 b6 = 1650000. b7 = -247.5 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -mang EoS = 2 | H= -385150. -MNO(1) -G0 = -362815.6 S0 = 59.7 V0 = 1.3221 -c1 = 59.8 c2 = .36E-2 c3 = -31400 c5 = -282.6 -b1 = .63E-4 b5 = -.63E-3 b6 = 1640000. b7 = -246 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -cor EoS = 2 | H= -1675210. -AL2O3(1) -G0 = -1581710 S0 = 50.9 V0 = 2.558 -c1 = 139.5 c2 = .589E-2 c3 = -2460600 c5 = -589.2 -b1 = .419E-4 b5 = -.419E-3 b6 = 2520000. b7 = -378 b8 = 4 -m0 = 1620000 m1 = 1.8 m2 = -190 -end - - -hem EoS = 2 | H= -825720. -FEO(2)O2(.5) -G0 = -743740.7 S0 = 87.39999 V0 = 3.0274 -c1 = 163.9 c3 = -2257200 c5 = -657.6 -b1 = .599E-4 b5 = -.599E-3 b6 = 1996000. b7 = -299.4 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -end - - -NiO EoS = 2 | H= -239440. -NIO(1) -G0 = -211272.7 S0 = 38 V0 = 1.097 -c1 = 47.7 c2 = .7824E-2 c3 = -392500 -b1 = .62E-4 b5 = -.62E-3 b6 = 1650000. b7 = -247.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -end - - -pnt EoS = 2 | H= -1359180. -TIO2(1)MNO(1) -G0 = -1280009 S0 = 104.9 V0 = 3.288 -c1 = 141.9 c2 = .3373E-2 c3 = -1940700 c5 = -407.6 -b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -end - - -geik EoS = 2 | H= -1567150. -MGO(1)TIO2(1) -G0 = -1478745 S0 = 74.60001 V0 = 3.086 -c1 = 151 c3 = -1890400 c5 = -652.2 -b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 -m0 = 1320000 m1 = 1.7 m2 = -170 -end - - -ilm EoS = 2 | H= -1231270. -TIO2(1)FEO(1) -G0 = -1154702 S0 = 108.9 V0 = 3.169 -c1 = 138.9 c2 = .5081E-2 c3 = -1288800 c5 = -463.7 -b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 -m0 = 910000 m1 = 1.7 m2 = -170 -end - -ilm_nol EoS = 2 | created from ilm for Ilm(WPH) by suppressing the Landau model -TIO2(1)FEO(1) -G0 = -1154702 S0 = 108.9 V0 = 3.169 -c1 = 138.9 c2 = .5081E-2 c3 = -1288800 c5 = -463.7 -b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 -m0 = 910000 m1 = 1.7 m2 = -170 -end - -bdy EoS = 2 | H= -1101310. -ZRO2(1) -G0 = -1043530 S0 = 50.4 V0 = 2.115 -c1 = 90.7 c3 = -813300 c5 = -438.8 -b1 = .376E-4 b5 = -.376E-3 b6 = 2224999. b7 = -333.75 b8 = 4 -m0 = 910000 m1 = 1.7 m2 = -170 -end - - -sp EoS = 2 | H= -2300740. -MGO(1)AL2O3(1) -G0 = -2176030 S0 = 81.5 V0 = 3.978 -c1 = 242.7 c2 = -.6037E-2 c3 = -2315100 c5 = -1678.1 -b1 = .431E-4 b5 = -.431E-3 b6 = 1945000. b7 = -291.75 b8 = 4 -m0 = 1080000 m1 = .5 m2 = -90 -end - - | 0.64d6 0.2 0. 0. 0. 0. 0. 0. 0. 0. => chang & barsch '73, G'? no dG/dT - -herc EoS = 2 | H= -1959200. -AL2O3(1)FEO(1) -G0 = -1843852 S0 = 107.5 V0 = 4.075 -c1 = 283.3 c2 = -.5376E-2 c3 = 609800 c5 = -2713.6 -b1 = .395E-4 b5 = -.395E-3 b6 = 2120000. b7 = -318 b8 = 4 -m0 = 840000 m1 = .4 m2 = -70 -end - - | 0.64d6 0.2 0. 0. 0. 0. 0. 0. 0. 0. => sp value, chang & barsch '73, no dG/dT - -mt EoS = 2 | H= -1115490. -FEO(3)O2(.5) -G0 = -1012288 S0 = 146.1 V0 = 4.452 -c1 = 262.5 c2 = -.7204E-2 c3 = -1926200 c5 = -1655.7 -b1 = .696E-4 b5 = -.696E-3 b6 = 1850000. b7 = -277.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -end - - -mft EoS = 2 | H= -1440650. -MGO(1)FEO(2)O2(.5) -G0 = -1329995 S0 = 126.5 V0 = 4.457 -c1 = 217.9 c2 = .355E-3 c3 = -3108000 c5 = -745.9 -b1 = .696E-4 b5 = -.696E-3 b6 = 1850000. b7 = -277.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -end - - -usp EoS = 2 | H= -1497470. -TIO2(1)FEO(2) -G0 = -1401886 S0 = 175 V0 = 4.682 -c1 = -102.6 c2 = .14252 c3 = -9144500 c5 = 5270.7 -b1 = .69E-4 b5 = -.69E-3 b6 = 1850000. b7 = -277.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -end - - -br EoS = 2 | H= -924820. -MGO(1)H2O(1) -G0 = -834158.6 S0 = 64.5 V0 = 2.463 -c1 = 158.4 c2 = -.4076E-2 c3 = -1052300 c5 = -1171.3 -b1 = .13E-3 b5 = -.13E-2 b6 = 485000 b7 = -72.75 b8 = 4 -m0 = 352000 m1 = 3.4 m2 = -105 -end - - -dsp EoS = 2 | H= -999450. -AL2O3(.5)H2O(.5) -G0 = -920768.2 S0 = 35 V0 = 1.776 -c1 = 145.1 c2 = .8709E-2 c3 = 584400 c5 = -1741.1 -b1 = .797E-4 b5 = -.797E-3 b6 = 2300000. b7 = -345 b8 = 4 -m0 = 352000 m1 = 3.4 m2 = -105 -end - - -gth EoS = 2 | H= -561660. -FEO(1)O2(.25)H2O(.5) -G0 = -490870.2 S0 = 60.4 V0 = 2.082 -c1 = 139.3 c2 = .147E-3 c3 = -212700 c5 = -1077.8 -b1 = .797E-4 b5 = -.797E-3 b6 = 2300000. b7 = -345 b8 = 4 -m0 = 352000 m1 = 3.4 m2 = -105 -end - - -cc EoS = 2 | H= -1207470. -CAO(1)CO2(1) -G0 = -1129155 S0 = 92.5 V0 = 3.689 -c1 = 140.9 c2 = .5029E-2 c3 = -950700 c5 = -858.4 -b1 = .44E-4 b5 = -.44E-3 b6 = 760000 b7 = -114 b8 = 4 -m0 = 327000 m1 = .8829 m2 = -143.88 -end - -CACO3L EoS = 2 -CAO(1)CO2(1) -G0 = -1047060 S0 = 130.505 V0 = 3.9858 -c1 = 131.156 -b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 -m0 = 327000 m1 = .8829 m2 = -143.88 -end - -MGCO3L EoS = 2 -MGO(1)CO2(1) -G0 = -947706 S0 = 131.128 V0 = 3.11738 -c1 = 99.9876 -b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - -FECO3L EoS = 2 -FEO(1)CO2(1) -G0 = -615465.807755467 S0 = 141.295014032831 V0 = 3.51057462761850 -c1 = 126.023 -b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - -arag EoS = 2 | H= -1207580. -CAO(1)CO2(1) -G0 = -1128370 S0 = 89.5 V0 = 3.415 -c1 = 192.3 c2 = -.3052E-2 c3 = 1149700 c5 = -2118.3 -b1 = .115E-3 b5 = -.115E-2 b6 = 650000 b7 = -97.5 b8 = 4 -m0 = 385000 m1 = .8829 m2 = -143.88 -end - - -mag EoS = 2 | H= -1111320. -MGO(1)CO2(1) -G0 = -1027504 S0 = 65.1 V0 = 2.803 -c1 = 186.4 c2 = -.3772E-2 c5 = -1886.2 -b1 = .648E-4 b5 = -.648E-3 b6 = 1460000. b7 = -219 b8 = 4 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - - -sid EoS = 2 | H= -761450. -FEO(1)CO2(1) -G0 = -688158.8 S0 = 95 V0 = 2.938 -c1 = 168.4 c5 = -1483.6 -b1 = .11E-3 b5 = -.11E-2 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - - -rhc EoS = 2 | H= -891090. -MNO(1)CO2(1) -G0 = -817283 S0 = 98 V0 = 3.107 -c1 = 169.5 c5 = -1534.3 -b1 = .65E-4 b5 = -.65E-3 b6 = 800000 b7 = -120 b8 = 4 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - - -dol EoS = 2 | H= -2324460. -MGO(1)CAO(1)CO2(2) -G0 = -2161852 S0 = 156 V0 = 6.434 -c1 = 358.9 c2 = -.4905E-2 c5 = -3456.2 -b1 = .635E-4 b5 = -.6350001E-3 b6 = 900000 b7 = -135 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -ank EoS = 2 | H= -1971300. -CAO(1)FEO(1)CO2(2) -G0 = -1819545 S0 = 187 V0 = 6.606 -c1 = 341 c2 = -.1161E-2 c5 = -3054.8 -b1 = .635E-4 b5 = -.6350001E-3 b6 = 900000 b7 = -135 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -syv EoS = 2 | H= -436500. -K2O(.5)CL2(.5)O2(-.25) -G0 = -408605.5 S0 = 82.6 V0 = 3.752 -c1 = 46.2 c2 = .1797E-1 -b1 = .247E-3 b5 = -.247E-2 b6 = 170000 b7 = -25.5 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -hlt EoS = 2 | H= -411300. -NA2O(.5)CL2(.5)O2(-.25) -G0 = -384264.2 S0 = 72.1 V0 = 2.702 -c1 = 45.2 c2 = .1797E-1 -b1 = .269E-3 b5 = -.269E-2 b6 = 240000 b7 = -36 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -iron EoS = 2 | H= 0. -FEO(1)O2(-.5) -G0 = -11.9257 S0 = 27.32 V0 = .7092 -c1 = 46.2 c2 = .5158E-2 c3 = 723100 c5 = -556.2 -b1 = .746E-4 b5 = -.746E-3 b6 = 1680000. b7 = -252 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -Ni EoS = 2 | H= 0. -NIO(1)O2(-.5) -G0 = 1.121429 S0 = 29.87 V0 = .6588 -c1 = 49.8 c3 = 585900 c5 = -533.9 -b1 = .886E-4 b5 = -.886E-3 b6 = 1870000. b7 = -280.5 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -gph EoS = 2 | H= 0. -O2(-1)CO2(1) -G0 = -32.79654 S0 = 5.85 V0 = .5298 -c1 = 51 c2 = -.4428E-2 c3 = 488600 c5 = -805.5 -b1 = .484E-4 b5 = -.484E-3 b6 = 390000 b7 = -58.5 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -diam EoS = 2 | H= 2100. -O2(-1)CO2(1) -G0 = 3125.636 S0 = 2.3 V0 = .3417 -c1 = 24.3 c2 = .6272E-2 c3 = -377400 c5 = -273.4 -b1 = .165E-4 b5 = -.165E-3 b6 = 5800000. b7 = -870 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -H2O EoS = 101 | H= -241810. -H2O(1) -G0 = -228542.3 S0 = 188.8 -c1 = 40.1 c2 = .8656001E-2 c3 = 487500 c5 = -251.2 -m0 = .1E-15 -end - - -CO2 EoS = 102 | H= -393510. -CO2(1) -G0 = -394332.9 S0 = 213.7 -c1 = 87.8 c2 = -.2644E-2 c3 = 706400 c5 = -998.9 -m0 = .1E-15 -end - - -CO EoS = 103 | H= -110530. -O2(-.5)CO2(1) -G0 = -137163.7 S0 = 197.67 -c1 = 45.7 c2 = -.97E-4 c3 = 662700 c5 = -414.7 -m0 = .1E-15 -end - - -CH4 EoS = 104 | H= -74810. -O2(-2)H2O(2)CO2(1) -G0 = -50695.63 S0 = 186.26 -c1 = 150.1 c2 = .2062E-2 c3 = 3427700 c5 = -2650.4 -m0 = .1E-15 -end - - -O2 EoS = 1 | H= 0. -O2(1) -S0 = 205.2 -c1 = 48.3 c2 = -.691E-3 c3 = 499200 c5 = -420.7 -m0 = .1E-15 -end - - -H2 EoS = 105 | H= 0. -O2(-.5)H2O(1) -G0 = -.4549408E-2 S0 = 130.7 -c1 = 23.3 c2 = .4627E-2 c5 = 76.3 -m0 = .1E-15 -end - - -syvL EoS = 2 | H= -416520. -K2O(.5)CL2(.5)O2(-.25) -G0 = -392412 S0 = 95.3 V0 = 3.857 -c1 = 66.9 -b1 = .5E-3 b5 = -.5E-2 b6 = 59000 b7 = -8.85 b8 = 4 -m0 = .1E-15 -end - - -hltL EoS = 2 | H= -393450. -NA2O(.5)CL2(.5)O2(-.25) -G0 = -368680.2 S0 = 79.7 V0 = 2.965 -c1 = 72 c2 = -.3223E-2 -b1 = .5E-3 b5 = -.5E-2 b6 = 66000.01 b7 = -9.9 b8 = 4 -m0 = .1E-15 -end - - -foL EoS = 2 | H= -2225200. -MGO(2)SIO2(1) -G0 = -2061346 S0 = -55 V0 = 4.243 -c1 = 267.9 -b1 = .145E-3 b5 = -.145E-2 b6 = 730000 b7 = -109.5 b8 = 4 -m0 = .1E-15 -end - - -faL EoS = 2 | H= -1458790. -SIO2(1)FEO(2) -G0 = -1345114 S0 = 102.5 V0 = 4.695 -c1 = 239.7 -b1 = .169E-3 b5 = -.169E-2 b6 = 410000 b7 = -61.5 b8 = 4 -m0 = .1E-15 -end - - -silL EoS = 2 | H= -2583280. -AL2O3(1)SIO2(1) -G0 = -2419443 S0 = 39 V0 = 6.419 -c1 = 237.6 -b1 = .1E-4 b5 = -.1E-3 b6 = 300000.1 b7 = -45 b8 = 4 -m0 = .1E-15 -end - - -anL EoS = 2 | H= -4257680. -AL2O3(1)SIO2(2)CAO(1) -G0 = -3987929 S0 = 52 V0 = 10.206 -c1 = 417.5 -b1 = .49E-4 b5 = -.49E-3 b6 = 200000 b7 = -30 b8 = 4 -m0 = .1E-15 -end - - -h2oL EoS = 2 | H= -296060. -H2O(1) -G0 = -240067.4 S0 = 45.5 V0 = 1.414 -c1 = 80 -b1 = .1079E-2 b5 = -.1079E-1 b6 = 40000 b7 = -6 b8 = 4 -m0 = .1E-15 -end - - -enL EoS = 2 | H= -3091500. -MGO(2)SIO2(2) -G0 = -2876659 S0 = -2 V0 = 6.9 -c1 = 354.9 -b1 = .129E-3 b5 = -.129E-2 b6 = 260000 b7 = -39 b8 = 4 -m0 = .1E-15 -end - - -kspL EoS = 2 | H= -3992580. -AL2O3(.5)SIO2(3)K2O(.5) -G0 = -3741907 S0 = 129.5 V0 = 11.468 -c1 = 367.3 -b1 = .6E-4 b5 = -.6E-3 b6 = 260000 b7 = -39 b8 = 4 -m0 = .1E-15 -end - - -qL EoS = 2 | H= -920860. -SIO2(1) -G0 = -858990.9 S0 = 16.5 V0 = 2.64 -c1 = 82.5 -b1 = -.5E-5 b5 = .5E-4 b6 = 470000 b7 = -70.5 b8 = 4 -m0 = .1E-15 -end - - -diL EoS = 2 | H= -3207640. -MGO(1)SIO2(2)CAO(1) -G0 = -2997823 S0 = 23.8 V0 = 7.34 -c1 = 345.3 -b1 = .129E-3 b5 = -.129E-2 b6 = 300000.1 b7 = -45 b8 = 4 -m0 = .1E-15 -end - - -abL EoS = 2 | H= -3934330. -NA2O(.5)AL2O3(.5)SIO2(3) -G0 = -3692268 S0 = 145 V0 = 10.71 -c1 = 358.5 -b1 = .45E-4 b5 = -.45E-3 b6 = 390000 b7 = -58.5 b8 = 4 -m0 = .1E-15 -end - - -kal3o EoS = 1 -AL2O3(1.5)K2O(.5) -G0 = 100 V0 = .1E-3 -m0 = .1E-15 -end - - -kalo2 EoS = 1 -AL2O3(.5)K2O(.5) -G0 = 100 V0 = .1E-3 -m0 = .1E-15 -end - - -k2o EoS = 1 -K2O(1) -G0 = 100 V0 = .1E-3 -m0 = .1E-15 -end - - -na2o EoS = 1 -NA2O(1) -G0 = 100 V0 = .1E-3 -m0 = .1E-15 -end - - -qGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.555755e6 - | modified 5/16/2012 from -3383116. to match 1 bar liquidus at 1999 K -SIO2(4) -G0 = -3363173.2 S0 = 107.93 V0 = 10.76 -c1 = 330.4 -b2 = -.756E-4 b3 = .52E-7 b8 = -5 -m0 = .1E-15 -end - - -coGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.307937e6 - | modified 5/16/2012 from -3034014. to match 1 bar liquidus at 2320 K -AL2O3(2) -G0 = -3135674.4 S0 = -44.57 V0 = 7.422 -c1 = 340.6 -b1 = .524E-3 b2 = -.452E-4 b3 = .54E-7 b8 = -5 -m0 = .1E-15 -end - -faGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -1.465621e6 - | modified 5/16/2012 from -1336321. to match fa 1 bar liquidus at 1490 K -SIO2(1)FEO(2) -G0 = -1339255. S0 = 106.41 V0 = 5.42 -c1 = 240.2 -b1 = .584E-3 b2 = -.279E-4 b3 = -.23E-7 b8 = -5 -m0 = .1E-15 -end - - -foGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -2.166508e6 - | modified 5/16/2012 from -2059270. to match fo 1 bar liquidus at 2163 K -MGO(2)SIO2(1) -G0 = -2039445. S0 = -47.34 V0 = 4.98 -c1 = 271 -b1 = .524E-3 b2 = -.135E-4 b3 = -.13E-7 b8 = -5 -m0 = .1E-15 -end - - -woGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.276717e6 - | modified 5/16/2012 from -3108527. to match 1 bar liquidus at 1817 K -SIO2(2)CAO(2) -G0 = -3117049.6 S0 = 20.31 V0 = 8.694 -c1 = 344.8 -b1 = .584E-3 b2 = -.31E-4 b3 = -.32E-7 b8 = -5 -m0 = .1E-15 -end - - -nasGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -8.00742e5 -NA2O(.5)SIO2(.5) -G0 = -739767.9 S0 = 50.01 V0 = 2.784 -c1 = 90.1 -b1 = .371E-3 b2 = -.215E-4 b3 = -.265E-7 b8 = -5 -m0 = .1E-15 -end - - -kalGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -2.127829e6 - | modified 5/16/2012 from -2014274. to match fo 1 bar liquidus at 2023 K -AL2O3(.5)SIO2(1)K2O(.5) -G0 = -2019205.3 S0 = 49.59 V0 = 6.8375 -c1 = 217 -b1 = .7265E-3 b2 = -.64E-4 b3 = -.46E-7 b8 = -5 -m0 = .1E-15 -end - - -h2oGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) 6.64e2 -H2O(1) -G0 = 67460.3 S0 = 9.22 V0 = 2.775 -b1 = .1086E-2 b2 = -.6E-4 b8 = -3.5 -m0 = .1E-15 -end - - -Si EoS = 2 | Silicon metal, not from HP data base, JADC 1/2010 -SIO2(1)O2(-1) -S0 = 18.82 V0 = 1.21 -c1 = 36.12 c2 = -.398E-3 c3 = .8987E-2 c5 = -285.3 -b1 = .9E-5 b5 = -.9E-4 b6 = 933470.1 b7 = -146 b8 = 4 -m0 = .1E-15 -end - - -SiC EoS = 2 | Silicon Carbide, not from HP data base, JADC 1/2010 -SIO2(1)O2(-2)CO2(1) -G0 = -69139 S0 = 16.485 V0 = 2.1652 -c1 = 64.21 c2 = .3308E-2 c3 = .1991E-1 c5 = -631.7 -b1 = .831E-5 b5 = -.831E-4 b6 = 2139822. b7 = -336 b8 = 4 -m0 = .1E-15 -end - - -fpum EoS = 2 | ferro-pumpellyite from Massonne & Willner, EJM, 2008 -AL2O3(2.5)SIO2(6)CAO(4)FEO(1)H2O(3.5) -G0 = -13099500 S0 = 654 V0 = 29.72 -c1 = 1568.5 c3 = -26900000 c5 = -10207.2 c7 = .3560562E10 -b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -ffpu EoS = 2 | ferro-pumpellyite from Massonne & Willner, EJM, 2008 -AL2O3(2)SIO2(6)CAO(4)FEO(2)O2(.25)H2O(3.5) -G0 = -12672500 S0 = 687 V0 = 30.1 -c1 = 1574.92 c3 = -24553960 c5 = -10268.96 c7 = .3154003E10 -b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -acti EoS = 2 | actinolite from Massonne & Willner, EJM, 2008 -MGO(3)SIO2(8)CAO(2)FEO(2)H2O(1) -G0 = -10903000 S0 = 614 V0 = 27.67 -c1 = 1258.028 c3 = -24442220 c5 = -7489.36 c7 = .3162433E10 -b1 = .534E-4 b5 = -.534E-3 b6 = 761253.7 b7 = -114 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -mrie EoS = 2 | magnesio-riebeckite from Massonne & Willner, EJM, 2008 -NA2O(1)MGO(3)SIO2(8)FEO(2)O2(.5)H2O(1) -G0 = -10370000 S0 = 602 V0 = 27.13 -c1 = 1246.525 c3 = -29546270 c5 = -6823.08 c7 = .3998917E10 -b1 = .534E-4 b5 = -.534E-3 b6 = 761253.7 b7 = -114 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -stlp EoS = 2 | stilpnomelane from Massonne & Willner, EJM, 2008 -AL2O3(2.5)SIO2(67)K2O(2.5)FEO(48)H2O(60) -G0 = -91150000 S0 = 7364 V0 = 303.7 -c1 = 15936.51 c3 = -181141800 c5 = -124844 c7 = .2860103E11 -b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -mstl EoS = 2 | magnesio-stilpnomelane from Massonne & Willner, EJM, 2008 -MGO(48)AL2O3(2.5)SIO2(67)K2O(2.5)H2O(60) -G0 = -107600000 S0 = 5911 V0 = 296.5 -c1 = 15032.19 c3 = -248561600 c5 = -104513 c7 = .3374243E11 -b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -mnsp EoS = 2 | manganese-stilpnomelane from Massonne & Willner, EJM, 2008 -AL2O3(2.5)SIO2(67)K2O(2.5)MNO(48)H2O(60) -G0 = -97200000 S0 = 7642 V0 = 313.3 -c1 = 12238.78 c3 = -181141800 c5 = -96778 c7 = .2833413E11 -b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -kcym EoS = 2 | potassium whatever from Massonne & Willner, EJM, 2008 -AL2O3(.5)SIO2(3)K2O(.5)H2O(1) -G0 = -3966800 S0 = 278.6 V0 = 11.459 -c1 = 481.225 c3 = -9931330 c5 = -2980.73 c7 = 1416000000 -b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -|Fe-BCC EoS = 600 | Komabayashi & Fei JGR 2010 Special EoS -|FEO(1)O2(-.5) -|0 = -6.5 V0 = .709 -|c1 = 1400 c2 = 124.06 c3 = -25.5143 c4 = -.439752E-2 c5 = -.58927E-7 c6 = 77359 -|b1 = .262E-4 b2 = .18E-7 b6 = 1640000 b8 = -5.29 -|m0 = 454000 m1 = .97133 m2 = -68 -|end - - -|Fe-FCC EoS = 601 | Komabayashi & Fei JGR 2010 Special EoS -|FEO(1)O2(-.5) -|S0 = -6.5 V0 = .6835 -|c1 = 16300.92 c2 = 381.4716 c3 = -52.2754 c4 = .177578E-3 c6 = -395355.4 -|b1 = .64E-4 b6 = 1653000 b8 = -5.5 -|m0 = 454000 m1 = .97133 m2 = -68 -|end - - -|Fe-HCP EoS = 602 | Komabayashi & Fei JGR 2010 Special EoS (dummy alpha & delta) -|FEO(1)O2(-.5) -|S0 = -4.97 V0 = .6765 -|c1 = 14405.92 c2 = 384.8716 c3 = -52.2754 c4 = .177578E-3 c6 = -395355.4 -|b1 = .64E-4 b6 = 16500000 b8 = -4.97 -|m0 = 454000 m1 = .97133 m2 = -68 -|end - - -|Fe-Liq EoS = 603 | Komabayashi & Fei JGR 2010 Special EoS -|FEO(1)O2(-.5) -|S0 = -5.22 V0 = .6921 -|c1 = -9007.34 c2 = 290.2987 c3 = -46 -|b1 = .92E-4 b6 = 12400000 b8 = -5.77 -|m0 = 454000 m1 = .97133 m2 = -68 -|end - - -skiag EoS = 2 | Malaspina et al., 2009. Skiagite garnet -SIO2(3)FEO(5)O2(.5) -G0 = -4072.02e3 S0 = 369.871 V0 = 12.135 -c1 = 870.4 c2 = -.14476 c3 = -400450 c4 = .43207E-4 c5 = -8652.6 -b1 = .2336E-4 b2 = .70286E-8 b4 = -.295 b6 = 1574000 b8 = 6.7 -end - -tiGL EoS = 3 | PMELT liquid endmember, G/S adjusted to match 1840 K 1 bar fusion for H&P rutile -TIO2(1) -G0 = -867802 S0 = 13.0582 V0 = 2.316 -c1 = 109.2 -b1 = .7246E-3 b2 = -.231E-4 b8 = -5 -m0 = .1E-15 -end - -hemGL EoS = 3 | PMELT liquid endmember, G/S adjusted to match 1895 K 1 bar fusion for H&P hematite -FEO(2)O2(.5) -G0 = -745636 S0 = -39.99 V0 = 4.213 -c1 = 240.9 -b1 = .909E-3 b2 = -.6325E-5 b8 = -5 -m0 = .1E-15 -end - -sud_dqf EoS = 2 | H= -8647122. -MGO(2)AL2O3(2)SIO2(3)H2O(4) -G0 = -7995205 S0 = 417.39 V0 = 20.3 -c1 = 1104.9 c2 = .11217E-1 c3 = -6811700 c5 = -10110.5 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - | EoS 610-633 yields HSC convention apparent Gibbs energies - | it is corrected here to GSC by adding G0 = 298*sum(S_elements) - -|Fe-BCC EoS = 610 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .705 -|b1 = .27919E-4 b6 = 1700000 b8 = 6.2 -|end - - -|Si-BCC EoS = 611 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .93 -|b1 = .608E-5 b6 = 710000 b8 = 4 -|end - - -|Fe-FCC EoS = 612 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .6826 -|b1 = .5797E-4 b5 = -.5797E-3 b6 = 1400000 b8 = 8 -|end - - -|Si-FCC EoS = 613 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .896 -|b1 = .608E-5 b6 = 707000 b8 = 4 -|end - - -|Fe_LIQ EoS = 614 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .706 -|b1 = .512E-4 b5 = -.512E-3 b6 = 1400000 b8 = 5.8 -|end - - -|Si_LIQ EoS = 615 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .951 -|b1 = .12067E-3 b5 = -.12067E-2 b6 = 660000 b8 = 4 -|end - - -|fe2si EoS = 616 -|SIO2(.3333333)FEO(.6666667)O2(-.6666667) -|G0 = 7292. -|end - - -|fe5si3 EoS = 617 -|SIO2(.375)FEO(.625)O2(-.6875) -|G0 = 7187. -|end - - -|fesi EoS = 618 -|SIO2(.5)FEO(.5)O2(-.75) -|G0 = 6871 -|V0 = .6745 -|b1 = .485E-4 b6 = 1870000 b8 = 5.2 -|end - - -|fesi2 EoS = 619 -|SIO2(.6666667)FEO(.3333333)O2(-.8333333) -|G0 = 6450 -|end - - -|fe3si7 EoS = 620 -|SIO2(.7)FEO(.3)O2(-.85) -|G0 = 6366. -|end - - -|Si-diam EoS = 621 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = 1.2 -|b1 = .608069E-5 b5 = -.608069E-4 b6 = 1000000 b8 = 4 -|end - - -|FeC-BCC EoS = 622 -|FEO(1)CO2(3)O2(-3.5) -|G0 = 13268. -|V0 = .72 -|b6 = 1700000 b8 = 6.2 -|end - - -|SiC-BCC EoS = 623 -|SIO2(1)CO2(3)O2(-4) -|G0 = 10742. -|V0 = .93 -|b6 = 710000 b8 = 4 -|end - - -|FeC-FCC EoS = 624 -|FEO(1)CO2(1)O2(-1.5) -|G0 = 13268. -|V0 = .726 -|b6 = 1400000 b8 = 8 -|end - - -|SiC-FCC EoS = 625 -|SIO2(1)CO2(1)O2(-2) -|G0 = 10742. -|V0 = .896 -|b6 = 707000 b8 = 4 -|end - - -|C_LIQ EoS = 626 -|CO2(1)O2(-1) -|G0 = 1711. -|V0 = .778 -|b1 = .544E-3 b5 = -.544E-2 b6 = 100000 b8 = 4 -|end - - -|GPH EoS = 627 -|CO2(1)O2(-1) -|G0 = 1711. -|V0 = .5298 -|b1 = .484E-4 b5 = -.484E-3 b6 = 390000 b8 = 4 -|end - - -|SiC-lac EoS = 628 -|SIO2(1)CO2(1)O2(-2) -|G0 = 10742. -|V0 = 1.247 -|b1 = .104105E-4 b5 = -.104105E-3 b6 = 2200000 b8 = 4 -|end - - -|Fe-CBCC EoS = 629 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .6677 -|b1 = .5678E-4 b6 = 1700000 b8 = 5.5 -|end - - -|Si-CBCC EoS = 630 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .9 -|b1 = .608E-5 b6 = 700000 b8 = 4 -|end - - -|FeC-CBCC EoS = 631 -|FEO(1)CO2(1)O2(-1.5) -|G0 = 13268. -|end - - -|SiC-CBCC EoS = 632 -|SIO2(1)CO2(1)O2(-2) -|G0 = 10742. -|end - - -|CEM EoS = 633 -|FEO(3)CO2(1)O2(-2.5) -|G0 = 7091. -|V0 = 2.323 -|b1 = .97E-4 b5 = -.97E-3 b6 = 1740000 b8 = 4.8 -|end - - -|Fe-HCP EoS = 634 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .6677 -|b1 = .5678E-4 b6 = 1700000 b8 = 5.5 -|end - - -|Si-HCP EoS = 635 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .9 -|b1 = .608E-5 b6 = 700000 b8 = 4 -|end - - -|FeC-HCP EoS = 636 -|FEO(1)CO2(.5)O2(-1) -|G0 = 13268. -|V0 = .6677 -|b1 = .5678E-4 b5 = -.5678E-3 b6 = 1700000 b8 = 5.5 -|end - - -|SiC-HCP EoS = 637 -|SIO2(1)CO2(.5)O2(-1.5) -|G0 = 10742. -|V0 = .9 -|b1 = .608E-5 b5 = -.608E-4 b6 = 700000 b8 = 4 -|end - - -|FeSiC EoS = 638 -|SIO2(.1818)FEO(.7273)CO2(.0909)O2(-.63635) -|G0 = 7091. -|end - - -|Cdiam EoS = 639 -|CO2(1)O2(-1) -|G0 = 1711. -|V0 = .342 -|b1 = .54E-5 b5 = -.54E-4 b6 = 4420000 b8 = 4 -|end diff --git a/python/Perple_X/hp02ver_raw.dat b/python/Perple_X/hp02ver_raw.dat deleted file mode 100755 index 41f5ee68..00000000 --- a/python/Perple_X/hp02ver_raw.dat +++ /dev/null @@ -1,2565 +0,0 @@ - - | for documentation of Perple_X thermodynamic data file structure and content refer to: - - | www.perplex.ethz.ch/perplex_thermodynamic_data_file.html - - | comments are indicated by the | character. - | check for warnings at the end of the header section. - -Holland & Powell '02 + Connolly & Kerrick '02 shear moduli |<= data base title - -begin_standard_variables |<= name (<9 characters), reference value, tolerance -P(bar) 1.00 0.1E-3 -T(K) 298.15 0.1E-4 -Y(CO2) 0.00 0.1E-6 -mu(C1) 0.00 0.1E-2 -mu(C2) 0.00 0.1E-2 -end_standard_variables - -tolerance -.1E-2 |<= DTOL for unconstrained minimization, energy units - -begin_components |<= name (<5 characters), molar weight (g) -NA2O 61.9790 -MGO 40.3040 -AL2O3 101.9610 -SIO2 60.0840 -K2O 94.1960 -CAO 56.0770 -TIO2 79.8660 -MNO 70.9370 -FEO 71.8440 -NIO 74.6930 -ZRO2 123.2200 -CL2 70.9060 -O2 31.9990 -H2O 18.0150 -CO2 44.0100 -end_components - -begin_special_components -H2O -CO2 -end_special_components - - -begin_makes - | the make definitions segment of the thermodynamic - | data file is preceded by the "begin_makes" keyword, - | and terminated by the "end_makes" keyword. Within - | this segment comments must be preceded by a "|" - | character. - - | the make definitions define new thermodynamic entities - | (e.g., fO2 buffers, endmembers etc) as a linear combination of - | the "real" entities in the thermodynamic file. the definition - | includes a "DQF" correction that is used to increment the - | G of the linearly combined G's as a function of pressure and - | temperature, i.e., the total G computed for a made entity is - | the G of the right-hand-side of the make reaction + Gdqf. - - | the format assumes data on one line of less than 240 characters, - | the expected format is - - | name = num_1 * name_1 + num_2 * name_2 ....+ num_int * name_int - | dnum_1 dnum_2 dnum_3 - - | where i num_j is a number or fraction (i.e., two numbers separated - | by a '/') and name_j are the names of the j existing entities. - | and the dqf correction to the entity 'name' is - | Gdqf(J/mol) = dnum_1 + T[K]*dnum_2 + P[bar]*dnum_3 - - | made entities are excluded from calculations in vertex if they - | are included in the excluded phase list in the computational option - | file (e.g., "in"); however, real entities to the right of the equals - | sign in a make definition are not effected by the excluded phase list. - | for example, if qL (liquid silica) is excluded, the make defintion - | q8L = 4 qL - | will function, but qL will not be considered as a possible phase in - | the vertex calculation. - - | kyco silica buffer - | kyco = 1 ky - 1 cor - | 0 0 0 - - | sphene + cc + ru + q CO2 buffer - | tcrq = 1 cc + 1 ru + 1 q - 1 sph - | 0. 0. 0. - - | Ti phengite endmember for Auzanneau et al. (CMP 159:1-24, 2010) mica model - | Gdqf corrected from -482876. to -13469.8 J/mol, D. Dolejs, Mar 6, 2010. - | tip = 1 fcel + 1 geik - 1/2 fs - | -13469.8 -14.694 .84 - - | mthm = 6 hem - 4 mt | mthm O2 buffer - | 0 0 0 - - | qfm = 2 mt + 3 q -3 fa | qfm O2 buffer - | 0 0 0 - - | qfm = 2 mt +3 q -3 fa - 1 O2 | qfm fo2 for output with frendly - | 0 0 0 - - | cco = -1 O2 - 1 gph + 1 CO2 | cco fo2 for output with frendly - | 0 0 0 - - - |emog = -1 fo - 2 gph + 1 mag + 1/2 en | EMOG O2 buffer - |0 0 0 - - |ffm = -6 fa + 3 fs + 2 mt | ffm O2 buffer - |0 0 0 - - |fff = 2 fa - 2 iron - 1 fs | iron fa fs O2 buffer - |0 0 0 - - | Mg-uelvospinel for Sp(WPC), this model pushed the - | equipartition nonsense beyond the pale. JADC, 8/14/20. -musp = 1 usp + 2 sp - 2 herc -DQF = 0 - -tbi = 1 phl - 1 fo + 1 ru + 1 q | Ti-biotite endmember for TiBio(HP) model - 45e3 0 0 - - | tbi1 = 1 phl - 1 br + 1 ru | Ti-biotite endmember for TiBio(WPH) model - | 78e3 0 0 | L Tajcamanova, 5/11/2006. - - - - | fbi = 1 east - 1/2 cor + 1/2 hem | Fe3+-biotite endmember for TiBio(WPH) model, definition corrected for - | | presumed typo in the WPH (JMG, 2007) paper by L Tajcamanova, 5/11/2007. - | 13.45e3 0 0 | fbi = 1 east - 1/2 cor + 1 hem, 8/10/2007, L Tajcamanova - - - | Fe endmembers for ultramafic mineral solution - | models, based on the talc Fe-Mg exchange. - -fbr = 1 br - 1/3 ta + 1/3 fta -0 0 0 - -fchum = 1 chum - 3 ta + 3 fta -0 0 0 - -fphA = 1 phA - 7/3 ta + 7/3 fta -0 0 0 - -fper = 1 per - 1/3 ta + 1/3 fta -0 0 0 - -fatg = 1 atg - 16 ta + 16 fta -0 0 0 - -atgts = 4 clin + 9/17 atg - 24/17 br | Tshermaks antigorite for Atg(PN) model (Padrn-Navarta et al., 2013, Lithos) --2e3 46.1 0 - -| ettore's makes for oCcM(EF): -odo = 1/2 mag 1/2 cc --1000. 0 0 -oank = 1/4 sid 1/2 cc 1/4 mag --750 0 0 - - -| odo = 1/2 mag + 1/2 cc | ordered dolmite species for H&P dolomite model -| -13.5d3 0 0 - | endmembers for the melt(HP) model, the dqf corrections - | made in the solution model could be applied here, but - | should not be done in both the thermodynamic data file - | and the solution model. The small dqf corrections here - | are made to avoid degeneracy between sil8L and silL etc. - | These may not be necessary, and are definitely superfluous - | if silL, foL and faL are excluded in calculations with - | vertex. - -sil8L = 8/5 silL | sil8L is dqf corrected in the melt(HP) solution model --20 0 0 - -fo8L = 2 foL | fa8L is dqf corrected in the melt(HP) solution model --20 0 0 - -fa8L = 2 faL | fa8L is dqf corrected in the melt(HP) solution model --20 0 0 - -q8L = 4 qL | q8L has no dqf correction --20 0 0 - - | endmembers for Green et al (2007) omph model, ds5 databases -acm_dqf = 1 acm - DQF(J/mol) = -4000 - | endmembers for the Diener et al. (JMG, 2007) amphibole models -mrb = 1 gl - 2 jd +2 acm | magnesioriebekite, stoichiometry corrected 3/30/08 JADC - DQF(J/mol) = 8d3 -ts_dqf = 1 ts | tschermakite - DQF(J/mol) = 10000 -parg_dqf = 1 parg | pargasite, Corrected from 10 kJ, 10/14/11, JADC - DQF(J/mol) = 15000 -gl_dqf = 1 gl | glaucophane, Corrected from 15 kJ, 10/14/11, MJC - DQF(J/mol) = 3000 -mpa = 1 parg -1 tr +1 anth | ortho-pargasite, stoichiometry corrected 3/30/08 JADC - DQF(J/mol) = 27d3 -ged_dqf = 1 ged | gedrite - DQF(J/mol) = 22000 -ogl_dqf = 1 gl | ortho-glaucophane - DQF(J/mol) = 15000 -fanth_dq = 1 fanth | ferro-anthophyllite - DQF(J/mol) = 7000 -omrb_dqf = 1 gl -2 jd +2 acm | ortho-magnesio riebekite (mrb dqf + 25000 J/mol), stoichiometry corrected 3/30/08 JADC - DQF(J/mol) = 33000 -cumm_dqf = 1 cumm - DQF(J/mol) = -6400 -grun_dqf = 1 grun - DQF(J/mol) = -5000 - - | make definition for coma of the unpublished - | thermocalc scapolite model -coma = 3 ab + 1 cc -25000. 0. 0. - | titano-clinohumite to fit weiss experiments. JADC, 2/08. - | tichum = 4 fo + 1/2 br + 1/2 ru - | -33581. 32. 0. - -tbit = 1 phl - 1 br + 1 ru |Ti-Fe3+ Biotite after Tajcmanova et al. (2009) -84e3 -11.5 0 |Model entered by Lucie Tajcmanova, September, 2008. - -fbit = 1 east - 1/2 cor + 1/2 hem |Ti-Fe3+ Biotite after Tajcmanova et al. (2009) -6e3 0 0 - - | Make definitions for the Smye et al (JMG, 2011, 28:753-768) - | models for Mica, Carpholite and Chloritoid, to use these - | make definitions delete the leading "|" comment characters: -ocar = 1 fcar + 1/2 hem - 1/2 cor - 45d3 0 0 -mncar = 1 mcar + 1 mang - 1 per | corrected from 1 mcar + 1 mang - 1/2 cor, G Hoschek, 10/24/11. - 30d3 0 0 -octd = 1 fctd + 1/4 hem - 1/4 cor - 125d2 0 0 -fmu = 1 mu + 1/2 hem - 1/2 cor - 30d3 0 0 | corrected from -30 kJ/mol, G Hoschek, 10/24/11. -ma_dqf = 1 ma - 3d3 0 0 - | Make definition for the White et al (JMG, 2005) garnet, Gt(WPPH), JADC, 10/24/11. -kho = 1 py - 1 gr + 1 andr - 40d3 0 0 - | Make definitions for the White et al (JMG, 2000) ilmenite, Ilm(WHP), JADC, 10/29/11. - | Corrected coeffiecients for TC un-landau, formerly, the TC DQF was used without - | modification. NOTE: the ilm and ilm_nol endmembers must be excluded from calculations - | with the Ilm(WPH) model and the ilm_nol, oilm and dilm must be excluded from calculations - | without the Ilm(WPH) model. JADC, 6/19/13. -dilm = 1 ilm_nol - | 1993 -2.1 0 => the TC DQF coeffecients, the values below are - | oilm + {DH,R*ln(4),0} - 15789.27763 -12.19977769 .1836386612d-1 - | made definitions for Sapphirine, O/D non-ideal, Taylor-Jones & Powell - | JMG 2010, 28:615-633. JADC, 6/26/2013. -| ospr = 1 spr4 - 1 jd + 1 acm -| 5d3 0 0 - | Make definitions for Kelsey & Powell (JMG, 2011) Zr melting relations. JADC, 2/6/12 -zr8L = 2 zrc | Zr-melt endmember - 69e3 0 0 - -zrg = 1 gr + 3 zrc - 6 q | Zr garnet endmember - 96e3 0.165e3 2.7 - -zrru = 1 bdy | Zr rutile endmember - 52.84e3 -0.01829e3 -0.074 - -mots = 1 mgts - 1/2 cor + 1/2 hem | ferric opx endmember MgFe3+AlSiO6 for Opx(HP) - 22d3 0 0 - -esn = 1 cats - 1/2 cor + 1/2 hem | essenite, ferric cpx endmember CaFe3+AlSiO6 for Cpx(HP) - 22d3 0 0 - -end_makes - -th pdata produced at 16.35 on Wed 13 Feb,2002 (with sigma fit = 1.089) - -The Thermocalc data base includes data for ionic aqueous species, this data can be used in -Perple_X but was not included to conserve space. To create a data base containing -this data run the program HPTOVER and add the electron component. - - JADC Mar 9, 2002. - -The Holland & Powell data base reproduced here has been augmented by shear moduli -with sources as specified in Connolly & Kerrick EPSL '02. - - JADC Mar 9, 2004. - -see comments in hp96ver.dat for additional information on changes from the -earlier hp94ver.dat and hp90ver.dat files. - -comments can be written in the data file between entries, provided the first -character of comment card is left blank. - -WARNINGS: 1) The Holland & Powell thermodynamic data herein has been augmented - by data for the Ghiorso et al. (2002, G3) pMELTS model. These data - are not necessarily consistent and results obtained using the mixed - data sources should be viewed with caution. The Ghirso et al data - consists of the following melt (liquid) endmembers: - - Name Composition - - qGL Si4O8 modified 5/16/2012, see entry - coGL Al4O6 modified 5/16/2012, see entry - faGL Fe2SiO4 modified 5/16/2012, see entry - foGL Mg2SiO4 modified 5/16/2012, see entry - woGL Ca2Si2O6 modified 5/16/2012, see entry - nasGL NaSi1/2O3/2 - kalGL KAlSiO4 modified 5/16/2012, see entry - h2oGL H2O - tiGl TiO2 - -Notation (not alphabetical!) - -Entity Symbol Formula - -akermanite ak Ca2MgSi2O7 -almandine alm Fe3Al2Si3O12 -andalusite and Al2SiO5 -andradite andr Ca3Fe2Si3O12 -clinohumite chum Mg9Si4O16(OH)2 -clinozoisite cz Ca2Al3Si3O12(OH) -cordierite crd Mg2Al4Si5O18 -epidote(ordered) ep Ca2FeAl2Si3O12(OH) -fayalite fa Fe2SiO4 -Fe-chloritoid fctd FeAl2SiO5(OH)2 -Fe-cordierite fcrd Fe2Al4Si5O18 -Fe-epidote fep Ca2Fe2AlSi3O12(OH) -Fe-osumilite fosm KFe2Al5Si10O30 -Fe-staurolite fst Fe4Al18Si7.5O48H4 -forsterite fo Mg2SiO4 -gehlenite geh Ca2Al2SiO7 -grossular gr Ca3Al2Si3O12 -hydrouscordierite hcrd Mg2Al4Si5O18H2O -hydroxy-topaz tpz Al2SiO4(OH)2 -kyanite ky Al2SiO5 -larnite-bredigite larn Ca2SiO4 -lawsonite law CaAl2Si2O7(OH)2H2O -merwinite merw Ca3MgSi2O8 -Mg-chloritoid mctd MgAl2SiO5(OH)2 -Mg-staurolite mst Mg4Al18Si7.5O48H4 -Mn-chloritoid mnctd MnAl2SiO5(OH)2 -Mn-cordierite mncrd Mn2Al4Si5O18 -Mn-staurolite mnst Mn4Al18Si7:5O48H4 -monticellite mont CaMgSiO4 -osumilite(1) osm1 KMg2Al5Si10O30 -osumilite(2) osm2 KMg3Al3Si11O30 -phase A phA Mg7Si2O8(OH)6 -pumpellyite pump Ca4MgAl5Si6O21(OH)7 -pyrope py Mg3Al2Si3O12 -rankinite rnk Ca3Si2O7 -sillimanite sill Al2SiO5 -spessartine spss Mn3Al2Si3O12 -sphene sph CaTiSiO5 -spurrite spu Ca5Si2O8(CO3) -tephroite teph Mn2SiO4 -tilleyite ty Ca5Si2O7(CO3)2 -vesuvianite vsv Ca19Mg2Al11Si18O69(OH)9 -zircon zrc ZrSiO4 -zoisite zo Ca2Al3Si3O12(OH) -acmite acm NaFeSi2O6 -Ca-tschermaks pyroxene cats CaAl2SiO6 -Diopside di CaMgSi2O6 -enstatite en Mg2Si2O6 -ferrosilite fs Fe2Si2O6 -hedenbergite hed CaFeSi2O6 -jadeite jd NaAlSi2O6 -mg-tschermak mgts MgAl2SiO6 -pseudowollastonite pswo CaSiO3 -pyroxmangite pxmn MnSiO3 -rhodonite rhod MnSiO3 -wollastonite wo CaSiO3 -anthophyllite anth Mg7Si8O22(OH)2 -cummingtonite cumm Mg7Si8O22(OH)2 -Fe-anthophyllite fanth Fe7Si8O22(OH)2 -Fe-glaucophane fgl Na2Fe3Al2Si8O22(OH)2 -ferroactinolite ftr Ca2Fe5Si8O22(OH)2 -gedrite(Na-free) ged Mg5Al4Si6O22(OH)2 -glaucophane gl Na2Mg3Al2Si8O22(OH)2 -grunerite grun Fe7Si8O22(OH)2 -pargasite parg NaCa2Mg4Al3Si6O22(OH)2 -riebeckite rieb Na2Fe5Si8O22(OH)2 -tremolite tr Ca2Mg5Si8O22(OH)2 -tschermakite ts Ca2Mg3Al4Si6O22(OH)2 -deerite deer Fe18Si12O40(OH)10 -fe-carpholite fcar FeAl2Si2O6(OH)4 -fe-sapphirine(793) fspr Fe3.5Al9Si1.5O20 -mg-carpholite mcar MgAl2Si2O6(OH)4 -sapphirine(442) spr4 Mg4Al8Si2O20 -sapphirine(793) spr7 Mg3.5Al9Si1.5O20 -annite ann KFe3AlSi3O10(OH)2 -celadonite cel KMgAlSi4O10(OH)2 -eastonite east KMg2Al3Si2O10(OH)2 -Fe-celadonite fcel KFeAlSi4O10(OH)2 -margarite ma CaAl4Si2O10(OH)2 -Mn-biotite mnbi KMn3AlSi3O10(OH)2 -muscovite mu KAl3Si3O10(OH)2 -Na-phlogopite naph NaMg3AlSi3O10(OH)2 -paragonite pa NaAl3Si3O10(OH)2 -phlogopite phl KMg3AlSi3O10(OH)2 -Al-free chlorite afchl Mg6Si4O10(OH)8 -amesite(14Ang) ames Mg4Al4Si2O10(OH)8 -clinochlore(ordered) clin Mg5Al2Si3O10(OH)8 -daphnite daph Fe5Al2Si3O10(OH)8 -Fe-sudoite fsud Fe2Al4Si3O10(OH)8 -Mn-chlorite mnchl Mn5Al2Si3O10(OH)8 -Sudoite sud Mg2Al4Si3O10(OH)8 -antigorite atg Mg48Si34O85(OH)62 -chrysotile chr Mg3Si2O5(OH)2 -Fe-talc fta Fe3Si4O10(OH)2 -Kaolinite kao Al2Si2O5(OH)4 -prehnite pre Ca2Al2Si3O10(OH)2 -pyrophyllite prl Al2Si4O10(OH)2 -talc ta Mg3Si4O10(OH)2 -tschermak-talc tats Mg2Al2Si3O10(OH)2 -albite ab NaAlSi3O8 -analcite anl NaAlSi2O6H2O -anorthite an CaAl2Si2O8 -coesite coe SiO2 -cristobalite crst SiO2 -heulandite heu CaAl2Si7O186H2O -highalbite abh NaAlSi3O8 -kalsilite kals KAlSiO4 -laumontite lmt CaAl2Si4O124H2O -leucite lc KAlSi2O6 -meionite me Ca4Al6Si6O24(CO3) -microcline mic KAlSi3O8 -nepheline ne NaAlSiO4 -quartz q SiO2 -sanidine san KAlSi3O8 -stilbite stlb CaAl2Si7O187H2O -stishovite stv SiO2 -tridymite trd SiO2 -wairakite wrk CaAl2Si4O12H2O3 -baddeleyite bdy ZrO2 -corundum cor Al2O3 -geikielite geik MgTiO3 -hematite hem Fe2O3 -hercynite herc FeAl2O4 -ilmenite ilm FeTiO3 -lime lime CaO -magnesioferrite mft MgFe2O4 -magnetite mt Fe3O4 -manganosite mang MnO -nickel oxide NiO -periclase per MgO -pyrophanite pnt MnTiO3 -rutile ru TiO2 -spinel sp MgAl2O4 -ulvospinel usp Fe2TiO4 -brucite br Mg(OH)2 -diaspore dsp AlO(OH) -goethite gth FeO(OH) -ankerite ank CaFe(CO3)2 -aragonite arag CaCO3 -calcite cc CaCO3 -dolomite dol CaMg(CO3)2 -magnesite mag MgCO3 -rhodochrosite rhc MnCO3 -siderite sid FeCO3 -diamond diam C -graphite gph C -iron iron Fe -nickel Ni Ni -carbon dioxide CO2 -carbon monoxide CO -hydrogen H2 -methane CH4 -oxygen O2 -water fluid H2O -albite liquid abL NaAlSi3O8 -anorthite liquid anL CaAl2Si2O8 -diopside liquid diL CaMgSi2O6 -enstatite liquid enL Mg2Si2O6 -fayalite liquid faL Fe2SiO4 -Fe-liquid (in KFMASH) fliq K3Fe0:5Al4Si19:5O47 -Forsterite liquid foL Mg2SiO4 -H2O liquid h2oL H2O -H2O liquid (in KFMASH) hliq H2O -K-feldspar liquid kspL KAlSi3O8 -Mg liquid (in KFMASH) mliq K3Mg0:5Al4Si19:5O47 -Silica liquid qL SiO2 -Sillimanite liquid silL Al2SiO5 -H+(aq) H+ -Cl(aq) Cl- -OH(aq) OH- -Na+(aq) Na+ -K+(aq) K+ -Ca2+(aq) Ca++ -Mg2+(aq) Mg++ -Fe2+(aq) Fe++ -Al3+(aq) Al+++ -CO3--(aq) CO3 -Al(OH)3(aq) AlOH3 -Al(OH)4----(aq) AlOH4- -KOH(aq) KOH -HCl(aq) HCL -KCl(aq) KCL -NaCl(aq) NaCl -CaCl(aq) CaCl2 -CaCl+(aq) CaCl+ -MgCl2(aq) MgCl2 -MgCl+(aq) MgCl -FeCl(aq) FeCl2 -Aqueous silica aqSi SiO2 - -the following "end" card marks the end of the header section of the data file - -end - -fo EoS = 2 | H= -2172240. -MGO(2)SIO2(1) -G0 = -2053138 S0 = 95.1 V0 = 4.366 -c1 = 233.3 c2 = .1494E-2 c3 = -603800 c5 = -1869.7 -b1 = .613E-4 b5 = -.613E-3 b6 = 1250000. b7 = -187.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - -fa EoS = 2 | H= -1478160. -SIO2(1)FEO(2) -G0 = -1378945 S0 = 151 V0 = 4.631 -c1 = 201.1 c2 = .1733E-1 c3 = -1960600 c5 = -900.9 -b1 = .505E-4 b5 = -.505E-3 b6 = 1330000. b7 = -199.5 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -teph EoS = 2 | H= -1732300. -SIO2(1)MNO(2) -G0 = -1631725 S0 = 155.9 V0 = 4.899 -c1 = 219.6 c3 = -1292700 c5 = -1308.3 -b1 = .505E-4 b5 = -.505E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -lrn EoS = 2 | H= -2307160. -SIO2(1)CAO(2) -G0 = -2192411 S0 = 127.6 V0 = 5.16 -c1 = 247.5 c2 = -.3206E-2 c5 = -2051.9 -b1 = .505E-4 b5 = -.505E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -transition = 1 type = 4 t1 = 1710 t2 = 10.03 t3 = .5E-1 -end - - -mont EoS = 2 | H= -2252950. -MGO(1)SIO2(1)CAO(1) -G0 = -2135055 S0 = 108.1 V0 = 5.148 -c1 = 250.7 c2 = -.10433E-1 c3 = -797200 c5 = -1996.1 -b1 = .563E-4 b5 = -.563E-3 b6 = 1120000. b7 = -168 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -chum EoS = 2 | H= -9607380. -MGO(9)SIO2(4)H2O(1) -G0 = -9040340 S0 = 445 V0 = 19.785 -c1 = 1070 c2 = -.16533E-1 c3 = -7899600 c5 = -7373.9 -b1 = .61E-4 b5 = -.61E-3 b6 = 1290000. b7 = -193.5 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -py EoS = 2 | H= -6284750. -MGO(3)AL2O3(1)SIO2(3) -G0 = -5934105 S0 = 266.3 V0 = 11.318 -c1 = 633.5 c3 = -5196100 c5 = -4315.2 -b1 = .436E-4 b5 = -.436E-3 b6 = 1737000. b7 = -260.55 b8 = 4 -m0 = 926900 m1 = 1.47 m2 = -87 -end - - -alm EoS = 2 | H= -5263630. -AL2O3(1)SIO2(3)FEO(3) -G0 = -4939788 S0 = 340 V0 = 11.511 -c1 = 677.3 c3 = -3772700 c5 = -5044 -b1 = .403E-4 b5 = -.403E-3 b6 = 1690000. b7 = -253.5 b8 = 4 -m0 = 955400 m1 = 1.4 m2 = -109 -end - - -spss EoS = 2 | H= -5646410. -AL2O3(1)SIO2(3)MNO(3) -G0 = -5326387 S0 = 367 V0 = 11.792 -c1 = 584.6 c2 = -.1593E-2 c3 = -7516700 c5 = -2750.1 -b1 = .462E-4 b5 = -.462E-3 b6 = 1790000. b7 = -268.5 b8 = 4 -m0 = 955400 m1 = 1.4 m2 = -109 -end - - -gr EoS = 2 | H= -6644130. -AL2O3(1)SIO2(3)CAO(3) -G0 = -6282110 S0 = 255 V0 = 12.535 -c1 = 626 c3 = -5779200 c5 = -4002.9 -b1 = .393E-4 b5 = -.393E-3 b6 = 1680000. b7 = -252 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -andr EoS = 2 | H= -5768250. -SIO2(3)CAO(3)FEO(2)O2(.5) -G0 = -5425652 S0 = 318 V0 = 13.204 -c1 = 638.6 c3 = -4955100 c5 = -3989.2 -b1 = .393E-4 b5 = -.393E-3 b6 = 1590000. b7 = -238.5 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -osm1 EoS = 2 | H= -.1496858E8 -MGO(2)AL2O3(2.5)SIO2(10)K2O(.5) -G0 = -14122760 S0 = 701 V0 = 37.893 -c1 = 1625.8 c2 = -.35548E-1 c3 = -8063500 c5 = -13490.9 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -osm2 EoS = 2 | H= -.1481075E8 -MGO(3)AL2O3(1.5)SIO2(11)K2O(.5) -G0 = -13973340 S0 = 724 V0 = 38.44 -c1 = 1610.6 c2 = -.34457E-1 c3 = -8262099 c5 = -13128.8 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -fosm EoS = 2 | H= -.1424892E8 -AL2O3(2.5)SIO2(10)K2O(.5)FEO(2) -G0 = -13424510 S0 = 762 V0 = 38.32 -c1 = 1656 c2 = -.34163E-1 c3 = -6497700 c5 = -14114.3 -b1 = .8E-5 b5 = -.8E-4 b6 = 800000 b7 = -120 b8 = 4 -m0 = 1070000 m1 = 1.6 m2 = -120 -end - - -vsv EoS = 2 | H= -.4235251E8 -MGO(2)AL2O3(5.5)SIO2(18)CAO(19)H2O(4.5) -G0 = -39905380 S0 = 1890 V0 = 85.2 -c1 = 4488 c2 = -.57952E-1 c3 = -22269300 c5 = -33478 -b1 = .5E-4 b5 = -.5E-3 b6 = 1670000. b7 = -250.5 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -and EoS = 2 | H= -2588750. -AL2O3(1)SIO2(1) -G0 = -2440924 S0 = 92.7 V0 = 5.153 -c1 = 277.3 c2 = -.6588E-2 c3 = -1914100 c5 = -2265.6 -b1 = .411E-4 b5 = -.411E-3 b6 = 1334000. b7 = -200.1 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -ky EoS = 2 | H= -2593110. -AL2O3(1)SIO2(1) -G0 = -2442541 S0 = 83.5 V0 = 4.414 -c1 = 279.4 c2 = -.7124E-2 c3 = -2055600 c5 = -2289.4 -b1 = .404E-4 b5 = -.404E-3 b6 = 1590000. b7 = -238.5 b8 = 4 -m0 = 966000 m1 = 2 m2 = -15 -end - - -sill EoS = 2 | H= -2585860. -AL2O3(1)SIO2(1) -G0 = -2438869 S0 = 95.5 V0 = 4.986 -c1 = 280.2 c2 = -.69E-2 c3 = -1375700 c5 = -2399.4 -b1 = .221E-4 b5 = -.221E-3 b6 = 1320000. b7 = -198 b8 = 4 -m0 = 929000 m1 = 2 m2 = -15 -transition = 1 type = 4 t1 = 2200 t2 = 4 t3 = .35E-1 -end - - -tpz EoS = 2 | H= -2904980. -AL2O3(1)SIO2(1)H2O(1) -G0 = -2689921 S0 = 100.5 V0 = 5.339 -c1 = 387.7 c2 = -.712E-2 c3 = -857200 c5 = -3744.2 -b1 = .404E-4 b5 = -.404E-3 b6 = 1315000. b7 = -197.25 b8 = 4 -m0 = 966000 m1 = 2 m2 = -15 -end - - -mst EoS = 2 | H= -.2510146E8 -MGO(4)AL2O3(9)SIO2(7.5)H2O(2) -G0 = -23593330 S0 = 910 V0 = 44.26 -c1 = 2820.5 c2 = -.59366E-1 c3 = -13774000 c5 = -24126 -b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -fst EoS = 2 | H= -.2375423E8 -AL2O3(9)SIO2(7.5)FEO(4)H2O(2) -G0 = -22282350 S0 = 1010 V0 = 44.88 -c1 = 2880 c2 = -.56595E-1 c3 = -10642000 c5 = -25373 -b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -mnst EoS = 2 | H= -.2420382E8 -AL2O3(9)SIO2(7.5)MNO(4)H2O(2) -G0 = -22730480 S0 = 1024 V0 = 45.46 -c1 = 2873.3 c2 = -.89064E-1 c3 = -12688000 c5 = -24749 -b1 = .12E-4 b5 = -.12E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -mctd EoS = 2 | H= -3551430. -MGO(1)AL2O3(1)SIO2(1)H2O(1) -G0 = -3307815 S0 = 140 V0 = 6.875 -c1 = 464.4 c2 = -.12654E-1 c3 = -1147200 c5 = -4341 -b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -fctd EoS = 2 | H= -3215460. -AL2O3(1)SIO2(1)FEO(1)H2O(1) -G0 = -2977927 S0 = 155 V0 = 6.98 -c1 = 484.6 c2 = -.13808E-1 c3 = -198900 c5 = -4762.2 -b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -mnctd EoS = 2 | H= -3329280. -AL2O3(1)SIO2(1)MNO(1)H2O(1) -G0 = -3093616 S0 = 166 V0 = 7.175 -c1 = 464.4 c2 = -.12654E-1 c3 = -1147200 c5 = -4341 -b1 = .542E-4 b5 = -.542E-3 b6 = 1465000. b7 = -219.75 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -merw EoS = 2 | H= -4546260. -MGO(1)SIO2(2)CAO(3) -G0 = -4318804 S0 = 253.1 V0 = 9.847 -c1 = 417.5 c2 = .8117E-2 c3 = -2923000 c5 = -2320.3 -b1 = .615E-4 b5 = -.615E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -spu EoS = 2 | H= -5849370. -SIO2(2)CAO(5)CO2(1) -G0 = -5536279 S0 = 330 V0 = 14.697 -c1 = 614.1 c2 = -.3508E-2 c3 = -2493100 c5 = -4168 -b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 -m0 = 575000 m1 = 2 m2 = -15 -end - - -zo EoS = 2 | H= -6898520. -AL2O3(1.5)SIO2(3)CAO(2)H2O(.5) -G0 = -6502908 S0 = 297 V0 = 13.575 -c1 = 595.7 c2 = .62297E-1 c3 = -5921300 c5 = -3394.7 -b1 = .67E-4 b5 = -.67E-3 b6 = 1120000. b7 = -168 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -cz EoS = 2 | H= -6898050. -AL2O3(1.5)SIO2(3)CAO(2)H2O(.5) -G0 = -6503630 S0 = 301 V0 = 13.63 -c1 = 567 c2 = .18063E-1 c3 = -7034000 c5 = -2603 -b1 = .46E-4 b5 = -.46E-3 b6 = 1120000. b7 = -168 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -fep EoS = 2 | H= -6002200. -AL2O3(.5)SIO2(3)CAO(2)FEO(2)O2(.5)H2O(.5) -G0 = -5625115 S0 = 357 V0 = 14.19 -c1 = 520.1 c2 = .31499E-1 c3 = -15426000 c5 = 218.8 -b1 = .505E-4 b5 = -.505E-3 b6 = 1294000. b7 = -194.1 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -ep EoS = 2 | H= -6463180. -AL2O3(1)SIO2(3)CAO(2)FEO(1)O2(.25)H2O(.5) -G0 = -6077129 S0 = 328 V0 = 13.91 -c1 = 544.6 c2 = .24781E-1 c3 = -11230000 c5 = -1192.1 -b1 = .505E-4 b5 = -.505E-3 b6 = 1233000. b7 = -184.95 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -law EoS = 2 | H= -4869070. -AL2O3(1)SIO2(2)CAO(1)H2O(2) -G0 = -4513272 S0 = 230 V0 = 10.132 -c1 = 687.8 c2 = .1566E-2 c3 = 375900 c5 = -7179.2 -b1 = .582E-4 b5 = -.582E-3 b6 = 1014000. b7 = -152.1 b8 = 4 -m0 = 520000 m1 = .9613 m2 = -91 -end - - -pump EoS = 2 | H= -.143894E8 -MGO(1)AL2O3(2.5)SIO2(6)CAO(4)H2O(3.5) -G0 = -13448720 S0 = 629 V0 = 29.55 -c1 = 1720.8 c2 = -.24928E-1 c3 = -5998700 c5 = -14620.3 -b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -geh EoS = 2 | H= -3986850. -AL2O3(1)SIO2(1)CAO(2) -G0 = -3785608 S0 = 202 V0 = 9.024 -c1 = 405.7 c2 = -.7099E-2 c3 = -1188300 c5 = -3174.4 -b1 = .417E-4 b5 = -.417E-3 b6 = 1080000. b7 = -162 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -transition = 1 type = 4 t1 = 700 t2 = 11 t3 = .97E-1 -end - - -ak EoS = 2 | H= -3866300. -MGO(1)SIO2(2)CAO(2) -G0 = -3669742 S0 = 212.5 V0 = 9.254 -c1 = 385.4 c2 = .3209E-2 c3 = -247500 c5 = -2889.9 -b1 = .508E-4 b5 = -.508E-3 b6 = 1420000. b7 = -213 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -rnk EoS = 2 | H= -3944440. -SIO2(2)CAO(3) -G0 = -3744468 S0 = 210 V0 = 9.651 -c1 = 372.3 c2 = -.2893E-2 c3 = -2462400 c5 = -2181.3 -b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -ty EoS = 2 | H= -6368190. -SIO2(2)CAO(5)CO2(2) -G0 = -6010097 S0 = 390 V0 = 17.039 -c1 = 741.7 c2 = -.5345E-2 c3 = -1434600 c5 = -5878.5 -b1 = .65E-4 b5 = -.65E-3 b6 = 950000 b7 = -142.5 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -crd EoS = 2 | H= -9163560. -MGO(2)AL2O3(2)SIO2(5) -G0 = -8653094 S0 = 407.5 V0 = 23.322 -c1 = 821.3 c2 = .43339E-1 c3 = -8211200 c5 = -5000 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -transition = 1 type = 4 t1 = 1800 t2 = 20 t3 = .2 -end - - -hcrd EoS = 2 | H= -9447170. -MGO(2)AL2O3(2)SIO2(5)H2O(1) -G0 = -8890938 S0 = 487.3 V0 = 23.322 -c1 = 869.7 c2 = .51995E-1 c3 = -7723700 c5 = -5251.2 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -transition = 1 type = 4 t1 = 1800 t2 = 20 t3 = .2 -end - - -fcrd EoS = 2 | H= -8436360. -AL2O3(2)SIO2(5)FEO(2) -G0 = -7949239 S0 = 475 V0 = 23.71 -c1 = 851.5 c2 = .44724E-1 c3 = -6645000 c5 = -5623.4 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -transition = 1 type = 4 t1 = 1800 t2 = 20 t3 = .2 -end - - -mncrd EoS = 2 | H= -8681360. -AL2O3(2)SIO2(5)MNO(2) -G0 = -8191419 S0 = 475 V0 = 24.027 -c1 = 847.7 c2 = .2849E-1 c3 = -7668200 c5 = -5311.4 -b1 = .76E-5 b5 = -.76E-4 b6 = 810000 b7 = -121.5 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -transition = 1 type = 4 t1 = 1800 t2 = 20 t3 = .2 -end - - | phase as modified for lars (commented out) - | phA 1 0 0 0 H= -7130190. - | 0. 7. 0. 2. 0. 0. 0. 0. 0. 0. 0. 0. 0. 3. 0. - | -6580054. 390. 15.3 964. -.11521E-1 -4517800. - | 0. -7724.7 0. 0. 0.826E-4 0. - | 0. 0. -.826E-3 1514848. -217.5 4. - | original HP phase A data: - -phA EoS = 2 |H= -7130190. -MGO(7)SIO2(2)H2O(3) -G0 = -6609954 S0 = 350 V0 = 15.442 -c1 = 964 c2 = -.11521E-1 c3 = -4517800 c5 = -7724.7 -b1 = .826E-4 b5 = -.826E-3 b6 = 1450000. b7 = -217.5 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -sph EoS = 2 | H= -2595490. -SIO2(1)CAO(1)TIO2(1) -G0 = -2454504 S0 = 131.2 V0 = 5.565 -c1 = 233.7 c2 = .4043E-2 c3 = -2306500 c5 = -1207.6 -b1 = .42E-4 b5 = -.42E-3 b6 = 1100000. b7 = -165 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -zrc EoS = 2 | H= -2031820. -SIO2(1)ZRO2(1) -G0 = -1917278 S0 = 84.03 V0 = 3.926 -c1 = 237 c2 = -.1788E-1 c3 = -149600 c5 = -2267.8 -b1 = .222E-4 b5 = -.222E-3 b6 = 1160000. b7 = -174 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -en EoS = 2 | H= -3090500. -MGO(2)SIO2(2) -G0 = -2915760 S0 = 132.5 V0 = 6.262 -c1 = 356.2 c2 = -.299E-2 c3 = -596900 c5 = -3185.3 -b1 = .505E-4 b5 = -.505E-3 b6 = 1070000. b7 = -160.5 b8 = 4 -m0 = 757000 m1 = 1.5 m2 = -115 -end - - | 0.757e6 2.0 -90. 0. 0. 0. 0. 0. 0. 0. => C/K values - -fs EoS = 2 | H= -2388650. -SIO2(2)FEO(2) -G0 = -2234453 S0 = 190.6 V0 = 6.592 -c1 = 398.7 c2 = -.6579E-2 c3 = 1290100 c5 = -4058 -b1 = .632E-4 b5 = -.632E-3 b6 = 1010000. b7 = -151.5 b8 = 4 -m0 = 514000 m1 = 1.5 m2 = -115 -end - - | 0.514e6 2.0 -90. 0. 0. 0. 0. 0. 0. 0. => C/K values - -mgts EoS = 2 | H= -3189350. -MGO(1)AL2O3(1)SIO2(1) -G0 = -3012610 S0 = 131 V0 = 5.9 -c1 = 371.4 c2 = -.4082E-2 c3 = -398400 c5 = -3547.1 -b1 = .508E-4 b5 = -.508E-3 b6 = 1143999. b7 = -171.6 b8 = 4 -m0 = 757000 m1 = 1.5 m2 = -115 -end - - -di EoS = 2 | H= -3202720. -MGO(1)SIO2(2)CAO(1) -G0 = -3028353 S0 = 142.7 V0 = 6.619 -c1 = 314.5 c2 = .41E-4 c3 = -2745900 c5 = -2020.1 -b1 = .57E-4 b5 = -.57E-3 b6 = 1223000. b7 = -183.45 b8 = 4 -m0 = 670000 m1 = 1.7 m2 = -100 -end - - -hed EoS = 2 | H= -2844360. -SIO2(2)CAO(1)FEO(1) -G0 = -2680995 S0 = 174.2 V0 = 6.795 -c1 = 340.2 c2 = .812E-3 c3 = -1047800 c5 = -2646.7 -b1 = .57E-4 b5 = -.57E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 610000 m1 = 1.7 m2 = -100 -end - - -jd EoS = 2 | H= -3027850. -NA2O(.5)AL2O3(.5)SIO2(2) -G0 = -2849148 S0 = 133.5 V0 = 6.04 -c1 = 301.1 c2 = .10143E-1 c3 = -2239300 c5 = -2055.1 -b1 = .466E-4 b5 = -.466E-3 b6 = 1284000. b7 = -192.6 b8 = 4 -m0 = 840000 m1 = 1.7 m2 = -130 -end - - -acm EoS = 2 | H= -2586610. -NA2O(.5)SIO2(2)FEO(1)O2(.25) -G0 = -2419288 S0 = 170.6 V0 = 6.459 -c1 = 307.1 c2 = .16758E-1 c3 = -1685500 c5 = -2125.8 -b1 = .466E-4 b5 = -.466E-3 b6 = 1060000. b7 = -159 b8 = 4 -m0 = 580000 m1 = 2 m2 = -10 -end - - -cats EoS = 2 | H= -3307000. -AL2O3(1)SIO2(1)CAO(1) -G0 = -3129678 S0 = 138 V0 = 6.356 -c1 = 347.6 c2 = -.6974E-2 c3 = -1781600 c5 = -2757.5 -b1 = .443E-4 b5 = -.443E-3 b6 = 1140000. b7 = -171 b8 = 4 -m0 = 740000 m1 = 2 m2 = -20 -end - - -rhod EoS = 2 | H= -1321760. -SIO2(1)MNO(1) -G0 = -1244801 S0 = 100.5 V0 = 3.494 -c1 = 138.4 c2 = .4088E-2 c3 = -1936000 c5 = -538.9 -b1 = .508E-4 b5 = -.508E-3 b6 = 1250000. b7 = -187.5 b8 = 4 -m0 = 740000 m1 = 2 m2 = -20 -end - - -pxmn EoS = 2 | H= -1322540. -SIO2(1)MNO(1) -G0 = -1245224 S0 = 99.3 V0 = 3.472 -c1 = 138.4 c2 = .4088E-2 c3 = -1936000 c5 = -538.9 -b1 = .508E-4 b5 = -.508E-3 b6 = 1250000. b7 = -187.5 b8 = 4 -m0 = 740000 m1 = 2 m2 = -20 -end - - -wo EoS = 2 | H= -1634110. -SIO2(1)CAO(1) -G0 = -1548917 S0 = 82.5 V0 = 3.993 -c1 = 159.3 c3 = -967300 c5 = -1075.4 -b1 = .46E-4 b5 = -.46E-3 b6 = 795000 b7 = -119.25 b8 = 4 -m0 = 620000 m1 = 1.7 m2 = -100 -end - - -pswo EoS = 2 | H= -1627740. -SIO2(1)CAO(1) -G0 = -1544246 S0 = 88.2 V0 = 4.008 -c1 = 157.8 c3 = -967300 c5 = -1075.4 -b1 = .539E-4 b5 = -.539E-3 b6 = 1050000. b7 = -157.5 b8 = 4 -m0 = 620000 m1 = 1.7 m2 = -100 -end - - -tr EoS = 2 | H= -.1231023E8 -MGO(5)SIO2(8)CAO(2)H2O(1) -G0 = -11582670 S0 = 550 V0 = 27.27 -c1 = 1260.2 c2 = .383E-2 c3 = -11455000 c5 = -8237.601 -b1 = .534E-4 b5 = -.534E-3 b6 = 762000.1 b7 = -114.3 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -ftr EoS = 2 | H= -.1050391E8 -SIO2(8)CAO(2)FEO(5)H2O(1) -G0 = -9833597 S0 = 715 V0 = 28.28 -c1 = 1290 c2 = .29991E-1 c3 = -8447500 c5 = -8947 -b1 = .534E-4 b5 = -.534E-3 b6 = 760000 b7 = -114 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -ts EoS = 2 | H= -.1254101E8 -MGO(3)AL2O3(2)SIO2(6)CAO(2)H2O(1) -G0 = -11808850 S0 = 545 V0 = 26.8 -c1 = 1244.8 c2 = .24348E-1 c3 = -11965000 c5 = -8112.1 -b1 = .534E-4 b5 = -.534E-3 b6 = 760000 b7 = -114 b8 = 4 -m0 = 524500 m1 = 1.012085 m2 = -81.5 -end - - -parg EoS = 2 | H= -.127206E8 -NA2O(.5)MGO(4)AL2O3(1.5)SIO2(6)CAO(2)H2O(1) -G0 = -11988550 S0 = 601 V0 = 27.19 -c1 = 1280.2 c2 = .22997E-1 c3 = -12359500 c5 = -8065.8 -b1 = .534E-4 b5 = -.534E-3 b6 = 912000 b7 = -136.8 b8 = 4 -m0 = 432000 m1 = .8266 m2 = -67 -end - - -gl EoS = 2 | H= -.1196964E8 -NA2O(1)MGO(3)AL2O3(1)SIO2(8)H2O(1) -G0 = -11234430 S0 = 535 V0 = 26.05 -c1 = 1717.5 c2 = -.12107 c3 = 7075000 c5 = -19272 -b1 = .53E-4 b5 = -.53E-3 b6 = 882999.9 b7 = -132.45 b8 = 4 -m0 = 696000 m1 = 1.20833 m2 = -94 -end - - -fgl EoS = 2 | H= -.1089164E8 -NA2O(1)AL2O3(1)SIO2(8)FEO(3)H2O(1) -G0 = -10187790 S0 = 624 V0 = 26.59 -c1 = 1762.9 c2 = -.118992 c3 = 9423700 c5 = -20207.1 -b1 = .53E-4 b5 = -.53E-3 b6 = 890000 b7 = -133.5 b8 = 4 -m0 = 696000 m1 = 1.20833 m2 = -94 -end - - -rieb EoS = 2 | H= -.1003511E8 -NA2O(1)SIO2(8)FEO(5)O2(.5)H2O(1) -G0 = -9351875 S0 = 691 V0 = 27.49 -c1 = 1746.9 c2 = -.113572 c3 = 9370300 c5 = -19468.7 -b1 = .53E-4 b5 = -.53E-3 b6 = 890000 b7 = -133.5 b8 = 4 -m0 = 696000 m1 = 1.20833 m2 = -94 -end - - -anth EoS = 2 | H= -.1206926E8 -MGO(7)SIO2(8)H2O(1) -G0 = -11342860 S0 = 536 V0 = 26.54 -c1 = 1277.3 c2 = .25825E-1 c3 = -9704600 c5 = -9074.7 -b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -fanth EoS = 2 | H= -9627250. -SIO2(8)FEO(7)H2O(1) -G0 = -8968476 S0 = 725 V0 = 27.87 -c1 = 1383.1 c2 = .30669E-1 c3 = -4224700 c5 = -11257.6 -b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -cumm EoS = 2 | H= -.1205757E8 -MGO(7)SIO2(8)H2O(1) -G0 = -11332370 S0 = 540 V0 = 26.33 -c1 = 1277.3 c2 = .25825E-1 c3 = -9704600 c5 = -9074.7 -b1 = .5E-4 b5 = -.5E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -grun EoS = 2 | H= -9613260. -SIO2(8)FEO(7)H2O(1) -G0 = -8955976 S0 = 730 V0 = 27.84 -c1 = 1383.1 c2 = .30669E-1 c3 = -4224700 c5 = -11257.6 -b1 = .5E-4 b5 = -.5E-3 b6 = 648000 b7 = -97.2 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -ged EoS = 2 | H= -.1231988E8 -MGO(5)AL2O3(2)SIO2(6)H2O(1) -G0 = -11584120 S0 = 515 V0 = 25.8 -c1 = 1307.7 c2 = .23642E-1 c3 = -9307400 c5 = -9799 -b1 = .48E-4 b5 = -.48E-3 b6 = 770000 b7 = -115.5 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -spr4 EoS = 2 | H= -.1101977E8 -MGO(4)AL2O3(4)SIO2(2) -G0 = -10422240 S0 = 443 V0 = 19.905 -c1 = 1160.3 c2 = -.24324E-1 c3 = -7706600 c5 = -8974.2 -b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - - -spr7 EoS = 2 | H= -.1106577E8 -MGO(3.5)AL2O3(4.5)SIO2(1.5) -G0 = -10468950 S0 = 448 V0 = 19.775 -c1 = 1167.9 c2 = -.2487E-1 c3 = -7607300 c5 = -9155.3 -b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 810000 m1 = 1.82 m2 = -140 -end - - -fspr EoS = 2 | H= -9835830. -AL2O3(4.5)SIO2(1.5)FEO(3.5) -G0 = -9275354 S0 = 551 V0 = 20.391 -c1 = 1257.8 c2 = -.22171E-1 c3 = -1664000 c5 = -11348.4 -b1 = .49E-4 b5 = -.49E-3 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -mcar EoS = 2 | H= -4781270. -MGO(1)AL2O3(1)SIO2(2)H2O(2) -G0 = -4422178 S0 = 210 V0 = 10.59 -c1 = 667.8 c2 = -.12559E-1 c3 = -1167100 c5 = -6440 -b1 = .5E-4 b5 = -.5E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -fcar EoS = 2 | H= -4413440. -AL2O3(1)SIO2(2)FEO(1)H2O(2) -G0 = -4069375 S0 = 255 V0 = 10.69 -c1 = 674.8 c2 = -.10092E-1 c3 = -715800 c5 = -6554.5 -b1 = .5E-4 b5 = -.5E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -deer EoS = 2 | H= -.1834767E8 -SIO2(12)FEO(18)O2(1.5)H2O(5) -G0 = -16901570 S0 = 1650 V0 = 55.74 -c1 = 3164.4 c2 = -.27883E-1 c3 = -5039100 c5 = -26721 -b1 = .5E-4 b5 = -.5E-3 b6 = 630000 b7 = -94.5 b8 = 4 -m0 = 510000 m1 = .62 m2 = -108 -end - - -mu EoS = 2 | H= -5984180. -AL2O3(1.5)SIO2(3)K2O(.5)H2O(1) -G0 = -5603722 S0 = 292 V0 = 14.083 -c1 = 756.4 c2 = -.1984E-1 c3 = -2170000 c5 = -6979.2 -b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -cel EoS = 2 | H= -5842450. -MGO(1)AL2O3(.5)SIO2(4)K2O(.5)H2O(1) -G0 = -5462950 S0 = 290 V0 = 13.957 -c1 = 741.2 c2 = -.18748E-1 c3 = -2368800 c5 = -6616.9 -b1 = .596E-4 b5 = -.596E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -fcel EoS = 2 | H= -5477590. -AL2O3(.5)SIO2(4)K2O(.5)FEO(1)H2O(1) -G0 = -5111327 S0 = 329 V0 = 14.07 -c1 = 756.3 c2 = -.19147E-1 c3 = -1586100 c5 = -6928.7 -b1 = .596E-4 b5 = -.596E-3 b6 = 700000.1 b7 = -105 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -pa EoS = 2 | H= -5946330. -NA2O(.5)AL2O3(1.5)SIO2(3)H2O(1) -G0 = -5565091 S0 = 276 V0 = 13.211 -c1 = 803 c2 = -.3158E-1 c3 = 217000 c5 = -8151 -b1 = .774E-4 b5 = -.774E-3 b6 = 550000 b7 = -82.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -ma EoS = 2 | H= -6241150. -AL2O3(2)SIO2(2)CAO(1)H2O(1) -G0 = -5857267 S0 = 267 V0 = 12.964 -c1 = 744.4 c2 = -.168E-1 c3 = -2074400 c5 = -6783.2 -b1 = .487E-4 b5 = -.487E-3 b6 = 1300000. b7 = -195 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -phl EoS = 2 | H= -6219210. -MGO(3)AL2O3(.5)SIO2(3)K2O(.5)H2O(1) -G0 = -5837160 S0 = 328 V0 = 14.964 -c1 = 770.3 c2 = -.36939E-1 c3 = -2328900 c5 = -6531.6 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -ann EoS = 2 | H= -5151860. -AL2O3(.5)SIO2(3)K2O(.5)FEO(3)H2O(1) -G0 = -4801474 S0 = 418 V0 = 15.432 -c1 = 815.7 c2 = -.34861E-1 c3 = 19800 c5 = -7466.7 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -mnbi EoS = 2 | H= -5462860. -AL2O3(.5)SIO2(3)K2O(.5)MNO(3)H2O(1) -G0 = -5112715 S0 = 433 V0 = 15.264 -c1 = 809.9 c2 = -.59213E-1 c3 = -1514400 c5 = -6998.7 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -east EoS = 2 | H= -6338210. -5951625. -MGO(2)AL2O3(1.5)SIO2(2)K2O(.5)H2O(1) -G0 = -5951625 S0 = 318 V0 = 14.738 -c1 = 785.5 c2 = -.38031E-1 c3 = -2130300 c5 = -6893.7 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -naph EoS = 2 | H= -6172870. -NA2O(.5)MGO(3)AL2O3(.5)SIO2(3)H2O(1) -G0 = -5791828 S0 = 318 V0 = 14.45 -c1 = 773.5 c2 = -.40229E-1 c3 = -2597900 c5 = -6512.6 -b1 = .579E-4 b5 = -.579E-3 b6 = 513000 b7 = -76.95 b8 = 4 -m0 = 274000 m1 = 2 m2 = -50 -end - - -clin EoS = 2 | H= -8912480. -MGO(5)AL2O3(1)SIO2(3)H2O(4) -G0 = -8251890 S0 = 430.5 V0 = 21.09 -c1 = 1161.8 c2 = .10133E-1 c3 = -7657300 c5 = -9690.899 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -ames EoS = 2 | H= -9034470. -MGO(4)AL2O3(2)SIO2(2)H2O(4) -G0 = -8366214 S0 = 410 V0 = 20.52 -c1 = 1177 c2 = .9041E-2 c3 = -7458700 c5 = -10053 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -afchl EoS = 2 | H= -8727500. -MGO(6)SIO2(4)H2O(4) -G0 = -8067718 S0 = 428 V0 = 21.66 -c1 = 1146.6 c2 = .11225E-1 c3 = -7855900 c5 = -9328.8 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -daph EoS = 2 | H= -7135350. -AL2O3(1)SIO2(3)FEO(5)H2O(4) -G0 = -6522911 S0 = 565 V0 = 21.34 -c1 = 1237.4 c2 = .13594E-1 c3 = -3743000 c5 = -11250 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -mnchl EoS = 2 | H= -7666560. -AL2O3(1)SIO2(3)MNO(5)H2O(4) -G0 = -7056014 S0 = 595 V0 = 22.59 -c1 = 1227.8 c2 = -.2699E-1 c3 = -6299800 c5 = -10469.4 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -sud EoS = 2 | H= -8626230. -MGO(2)AL2O3(2)SIO2(3)H2O(4) -G0 = -7970064 S0 = 404 V0 = 20.3 -c1 = 1436.1 c2 = -.48749E-1 c3 = -2748500 c5 = -13764 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -fsud EoS = 2 | H= -7904130. -AL2O3(2)SIO2(3)FEO(2)H2O(4) -G0 = -7268477 S0 = 462 V0 = 20.4 -c1 = 1466.3 c2 = -.47365E-1 c3 = -1182800 c5 = -14388 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -prl EoS = 2 | H= -5640620. -AL2O3(1)SIO2(4)H2O(1) -G0 = -5266608 S0 = 239.4 V0 = 12.81 -c1 = 784.5 c2 = -.42948E-1 c3 = 1251000 c5 = -8495.9 -b1 = .75E-4 b5 = -.75E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - -ta EoS = 2 | H= -5897150. -MGO(3)SIO2(4)H2O(1) -G0 = -5516955 S0 = 260 V0 = 13.625 -c1 = 622.2 c3 = -6385500 c5 = -3916.3 -b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -fta EoS = 2 | H= -4803160. -SIO2(4)FEO(3)H2O(1) -G0 = -4455225 S0 = 352 V0 = 14.225 -c1 = 579.7 c2 = .39494E-1 c3 = -6459300 c5 = -3088.1 -b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -tats EoS = 2 | H= -5987760. -MGO(2)AL2O3(1)SIO2(3)H2O(1) -G0 = -5605713 S0 = 259 V0 = 13.51 -c1 = 549.5 c2 = .36324E-1 c3 = -8606600 c5 = -2515.3 -b1 = .37E-4 b5 = -.37E-3 b6 = 480000 b7 = -72 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -kao EoS = 2 | H= -4122140. -AL2O3(1)SIO2(2)H2O(2) -G0 = -3801504 S0 = 203.7 V0 = 9.934 -c1 = 436.7 c2 = -.34295E-1 c3 = -4055900 c5 = -2699.1 -b1 = .51E-4 b5 = -.51E-3 b6 = 645000 b7 = -96.75 b8 = 4 -m0 = 226000 m1 = 3.53 m2 = -104.8 -end - - -pre EoS = 2 | H= -6203140. -AL2O3(1)SIO2(3)CAO(2)H2O(1) -G0 = -5825834 S0 = 292.8 V0 = 14.026 -c1 = 724.9 c2 = -.13865E-1 c3 = -2059000 c5 = -6323.9 -b1 = .51E-4 b5 = -.51E-3 b6 = 835000 b7 = -125.25 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -chr EoS = 2 | H= -4359130. -MGO(3)SIO2(2)H2O(2) -G0 = -4031415 S0 = 221.3 V0 = 10.746 -c1 = 624.7 c2 = -.2077E-1 c3 = -1721800 c5 = -5619.4 -b1 = .47E-4 b5 = -.47E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 146364 m1 = 5.37 m2 = -88.8 -end - - -atg EoS = 2 | H= -.7142492E8 -MGO(48)SIO2(34)H2O(31) -G0 = -66132440 S0 = 3591 V0 = 175.48 -c1 = 9621 c2 = -.91183E-1 c3 = -35941600 c5 = -83034.2 -b1 = .47E-4 b5 = -.47E-3 b6 = 525000 b7 = -78.75 b8 = 4 -m0 = 146364 m1 = 5.37 m2 = -88.8 -end - - -ab EoS = 2 | H= -3934530. -NA2O(.5)AL2O3(.5)SIO2(3) -G0 = -3711877 S0 = 210.1 V0 = 10.006 -c1 = 452 c2 = -.13364E-1 c3 = -1275900 c5 = -3953.6 -b1 = .456E-4 b5 = -.456E-3 b6 = 593000 b7 = -88.95 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -transition = 1 type = 4 t1 = 950 t2 = 16 t3 = .124 -end - - -abh EoS = 2 | H= -3924770. -NA2O(.5)AL2O3(.5)SIO2(3) -G0 = -3706083 S0 = 223.4 V0 = 10.109 -c1 = 452 c2 = -.13364E-1 c3 = -1275900 c5 = -3953.6 -b1 = .456E-4 b5 = -.456E-3 b6 = 593000 b7 = -88.95 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -mic EoS = 2 | H= -3975100. -AL2O3(.5)SIO2(3)K2O(.5) -G0 = -3750217 S0 = 216 V0 = 10.892 -c1 = 448.8 c2 = -.10075E-1 c3 = -1007300 c5 = -3973.1 -b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -san EoS = 2 | H= -3964950. -AL2O3(.5)SIO2(3)K2O(.5) -G0 = -3744241 S0 = 230 V0 = 10.9 -c1 = 448.8 c2 = -.10075E-1 c3 = -1007300 c5 = -3973.1 -b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -an EoS = 2 | H= -4233420. -AL2O3(1)SIO2(2)CAO(1) -G0 = -4007795 S0 = 200 V0 = 10.079 -c1 = 371.6 c2 = .12615E-1 c3 = -4110200 c5 = -2038.4 -b1 = .238E-4 b5 = -.238E-3 b6 = 919000 b7 = -137.85 b8 = 4 -m0 = 421000 m1 = 3.48 m2 = -43 -transition = 1 type = 4 t1 = 2300 t2 = 11 t3 = .5E-1 -end - - -q EoS = 2 | H= -910840. -SIO2(1) -G0 = -856424.6 S0 = 41.5 V0 = 2.2688 -c1 = 110.7 c2 = -.5189E-2 c5 = -1128.3 -b1 = .65E-5 b5 = -.65E-4 b6 = 750000 b7 = -112.5 b8 = 4 -m0 = 431250 m1 = .46 m2 = -14 -transition = 1 type = 4 t1 = 847 t2 = 4.95 t3 = .1188 -end - - -trd EoS = 2 | H= -906690. -SIO2(1) -G0 = -853646.1 S0 = 46.1 V0 = 2.7 -c1 = 97.9 c2 = -.335E-2 c3 = -636200 c5 = -774 -b1 = .5E-5 b5 = -.5E-4 b6 = 750000 b7 = -112.5 b8 = 4 -m0 = 431250 m1 = .46 m2 = -14 -end - - -crst EoS = 2 | H= -906000. -SIO2(1) -G0 = -853075.4 S0 = 46.5 V0 = 2.61 -c1 = 97.9 c2 = -.335E-2 c3 = -636200 c5 = -774 -b1 = .81E-5 b5 = -.81E-4 b6 = 600000 b7 = -90 b8 = 4 -m0 = 431250 m1 = .46 m2 = -14 -end - - -coe EoS = 2 | H= -905490. -SIO2(1) -G0 = -850865.9 S0 = 40.8 V0 = 2.064 -c1 = 96.5 c2 = -.577E-3 c3 = -444800 c5 = -798.2 -b1 = .18E-4 b5 = -.18E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 620000 m1 = 1.5 m2 = -150 -end - - | 0.59d6 1.40097 -24. 0. 0. 0. 0. 0. 0. 0. helffrich www1.gly.bris.ac.uk/~ge - -stv EoS = 2 | H= -875670. -SIO2(1) -G0 = -816186.1 S0 = 24.5 V0 = 1.4014 -c1 = 68.1 c2 = .601E-2 c3 = -1978200 c5 = -82.1 -b1 = .25E-4 b5 = -.25E-3 b6 = 3160000. b7 = -474 b8 = 4 -m0 = 2170000 m1 = 1.8 m2 = -180 -end - - | 2.26E+06 1.8 -24.0 0. 0. 0. 0. 0. 0. 0. CK '02 - -ne EoS = 2 | H= -2095070. -NA2O(.5)AL2O3(.5)SIO2(1) -G0 = -1980443 S0 = 124.4 V0 = 5.419 -c1 = 272.7 c2 = -.12398E-1 c5 = -2763.1 -b1 = .81E-4 b5 = -.81E-3 b6 = 600000 b7 = -90 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -transition = 1 type = 4 t1 = 467 t2 = 10 t3 = .8E-1 -end - - -kals EoS = 2 | H= -2121900. -AL2O3(.5)SIO2(1)K2O(.5) -G0 = -2006146 S0 = 134 V0 = 6.04 -c1 = 242 c2 = -.4482E-2 c3 = -895800 c5 = -1935.8 -b1 = .576E-4 b5 = -.576E-3 b6 = 589999.9 b7 = -88.5 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -lc EoS = 2 | H= -3029170. -AL2O3(.5)SIO2(2)K2O(.5) -G0 = -2866305 S0 = 200 V0 = 8.828 -c1 = 369.8 c2 = -.16332E-1 c3 = 684700 c5 = -3683.1 -b1 = .367E-4 b5 = -.367E-3 b6 = 630000 b7 = -94.5 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -transition = 1 type = 4 t1 = 938 t2 = 18 t3 = .482 -end - - -me EoS = 2 | H= -.1384337E8 -AL2O3(3)SIO2(6)CAO(4)CO2(1) -G0 = -13105920 S0 = 752 V0 = 33.985 -c1 = 1359 c2 = .36442E-1 c3 = -8594700 c5 = -9598.2 -b1 = .316E-4 b5 = -.316E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -wrk EoS = 2 | H= -6666380. -AL2O3(1)SIO2(4)CAO(1)H2O(2) -G0 = -6220237 S0 = 375 V0 = 19.04 -c1 = 838.3 c2 = -.2146E-1 c3 = -2272000 c5 = -7292.3 -b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -lmt EoS = 2 | H= -7268410. -AL2O3(1)SIO2(4)CAO(1)H2O(4) -G0 = -6707599 S0 = 457 V0 = 20.37 -c1 = 1013.4 c2 = -.21413E-1 c3 = -2235800 c5 = -8806.7 -b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -heu EoS = 2 | H= -.105991E8 -AL2O3(1)SIO2(7)CAO(1)H2O(6) -G0 = -9762014 S0 = 669 V0 = 31.8 -c1 = 1504.8 c2 = -.33224E-1 c3 = -2959300 c5 = -13297.2 -b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -stlb EoS = 2 | H= -.1089895E8 -AL2O3(1)SIO2(7)CAO(1)H2O(7) -G0 = -10004530 S0 = 710 V0 = 32.87 -c1 = 1588.4 c2 = -.32043E-1 c3 = -3071600 c5 = -13966.9 -b1 = .238E-4 b5 = -.238E-3 b6 = 999999.5 b7 = -150 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -anl EoS = 2 | H= -3309960. -NA2O(.5)AL2O3(.5)SIO2(2)H2O(1) -G0 = -3091067 S0 = 232 V0 = 9.74 -c1 = 643.5 c2 = -.16067E-1 c3 = 9302300 c5 = -9179.6 -b1 = .5E-4 b5 = -.5E-3 b6 = 400000 b7 = -60 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -lime EoS = 2 | H= -634940. -CAO(1) -G0 = -603297.3 S0 = 38.1 V0 = 1.6764 -c1 = 52.4 c2 = .3673E-2 c3 = -750700 c5 = -51 -b1 = .665E-4 b5 = -.6649999E-3 b6 = 1160000. b7 = -174 b8 = 4 -m0 = 612000 m1 = .9714 m2 = -106 -end - - -ru EoS = 2 | H= -944190. -TIO2(1) -G0 = -888963.7 S0 = 50.6 V0 = 1.882 -c1 = 90.4 c2 = .29E-2 c5 = -623.8 -b1 = .443E-4 b5 = -.443E-3 b6 = 2224999. b7 = -333.75 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -per EoS = 2 | H= -601590. -MGO(1) -G0 = -569276.5 S0 = 26.9 V0 = 1.125 -c1 = 60.5 c2 = .362E-3 c3 = -535800 c5 = -299.2 -b1 = .62E-4 b5 = -.62E-3 b6 = 1650000. b7 = -247.5 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -mang EoS = 2 | H= -385150. -MNO(1) -G0 = -362815.6 S0 = 59.7 V0 = 1.3221 -c1 = 59.8 c2 = .36E-2 c3 = -31400 c5 = -282.6 -b1 = .63E-4 b5 = -.63E-3 b6 = 1640000. b7 = -246 b8 = 4 -m0 = 1121400 m1 = .78 m2 = -21 -end - - -cor EoS = 2 | H= -1675210. -AL2O3(1) -G0 = -1581710 S0 = 50.9 V0 = 2.558 -c1 = 139.5 c2 = .589E-2 c3 = -2460600 c5 = -589.2 -b1 = .419E-4 b5 = -.419E-3 b6 = 2520000. b7 = -378 b8 = 4 -m0 = 1620000 m1 = 1.8 m2 = -190 -end - - -hem EoS = 2 | H= -825720. -FEO(2)O2(.5) -G0 = -743740.7 S0 = 87.39999 V0 = 3.0274 -c1 = 163.9 c3 = -2257200 c5 = -657.6 -b1 = .599E-4 b5 = -.599E-3 b6 = 1996000. b7 = -299.4 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -transition = 1 type = 4 t1 = 955 t2 = 15.6 -end - - -NiO EoS = 2 | H= -239440. -NIO(1) -G0 = -211272.7 S0 = 38 V0 = 1.097 -c1 = 47.7 c2 = .7824E-2 c3 = -392500 -b1 = .62E-4 b5 = -.62E-3 b6 = 1650000. b7 = -247.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -transition = 1 type = 4 t1 = 520 t2 = 5.7 -end - - -pnt EoS = 2 | H= -1359180. -TIO2(1)MNO(1) -G0 = -1280009 S0 = 104.9 V0 = 3.288 -c1 = 141.9 c2 = .3373E-2 c3 = -1940700 c5 = -407.6 -b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -end - - -geik EoS = 2 | H= -1567150. -MGO(1)TIO2(1) -G0 = -1478745 S0 = 74.60001 V0 = 3.086 -c1 = 151 c3 = -1890400 c5 = -652.2 -b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 -m0 = 1320000 m1 = 1.7 m2 = -170 -end - - -ilm EoS = 2 | H= -1231270. -TIO2(1)FEO(1) -G0 = -1154702 S0 = 108.9 V0 = 3.169 -c1 = 138.9 c2 = .5081E-2 c3 = -1288800 c5 = -463.7 -b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 -m0 = 910000 m1 = 1.7 m2 = -170 -transition = 1 type = 4 t1 = 1900 t2 = 11 t3 = .2E-1 -end - -ilm_nol EoS = 2 | created from ilm for Ilm(WPH) by suppressing the Landau model -TIO2(1)FEO(1) -G0 = -1154702 S0 = 108.9 V0 = 3.169 -c1 = 138.9 c2 = .5081E-2 c3 = -1288800 c5 = -463.7 -b1 = .495E-4 b5 = -.495E-3 b6 = 1770000. b7 = -265.5 b8 = 4 -m0 = 910000 m1 = 1.7 m2 = -170 -end - -bdy EoS = 2 | H= -1101310. -ZRO2(1) -G0 = -1043530 S0 = 50.4 V0 = 2.115 -c1 = 90.7 c3 = -813300 c5 = -438.8 -b1 = .376E-4 b5 = -.376E-3 b6 = 2224999. b7 = -333.75 b8 = 4 -m0 = 910000 m1 = 1.7 m2 = -170 -end - - -sp EoS = 2 | H= -2300740. -MGO(1)AL2O3(1) -G0 = -2176030 S0 = 81.5 V0 = 3.978 -c1 = 242.7 c2 = -.6037E-2 c3 = -2315100 c5 = -1678.1 -b1 = .431E-4 b5 = -.431E-3 b6 = 1945000. b7 = -291.75 b8 = 4 -m0 = 1080000 m1 = .5 m2 = -90 -end - - | 0.64d6 0.2 0. 0. 0. 0. 0. 0. 0. 0. => chang & barsch '73, G'? no dG/dT - -herc EoS = 2 | H= -1959200. -AL2O3(1)FEO(1) -G0 = -1843852 S0 = 107.5 V0 = 4.075 -c1 = 283.3 c2 = -.5376E-2 c3 = 609800 c5 = -2713.6 -b1 = .395E-4 b5 = -.395E-3 b6 = 2120000. b7 = -318 b8 = 4 -m0 = 840000 m1 = .4 m2 = -70 -end - - | 0.64d6 0.2 0. 0. 0. 0. 0. 0. 0. 0. => sp value, chang & barsch '73, no dG/dT - -mt EoS = 2 | H= -1115490. -FEO(3)O2(.5) -G0 = -1012288 S0 = 146.1 V0 = 4.452 -c1 = 262.5 c2 = -.7204E-2 c3 = -1926200 c5 = -1655.7 -b1 = .696E-4 b5 = -.696E-3 b6 = 1850000. b7 = -277.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -transition = 1 type = 4 t1 = 848 t2 = 35 -end - - -mft EoS = 2 | H= -1440650. -MGO(1)FEO(2)O2(.5) -G0 = -1329995 S0 = 126.5 V0 = 4.457 -c1 = 217.9 c2 = .355E-3 c3 = -3108000 c5 = -745.9 -b1 = .696E-4 b5 = -.696E-3 b6 = 1850000. b7 = -277.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -transition = 1 type = 4 t1 = 665 t2 = 12.9 -end - - -usp EoS = 2 | H= -1497470. -TIO2(1)FEO(2) -G0 = -1401886 S0 = 175 V0 = 4.682 -c1 = -102.6 c2 = .14252 c3 = -9144500 c5 = 5270.7 -b1 = .69E-4 b5 = -.69E-3 b6 = 1850000. b7 = -277.5 b8 = 4 -m0 = 915000 m1 = 1.2 m2 = -130 -end - - -br EoS = 2 | H= -924820. -MGO(1)H2O(1) -G0 = -834158.6 S0 = 64.5 V0 = 2.463 -c1 = 158.4 c2 = -.4076E-2 c3 = -1052300 c5 = -1171.3 -b1 = .13E-3 b5 = -.13E-2 b6 = 485000 b7 = -72.75 b8 = 4 -m0 = 352000 m1 = 3.4 m2 = -105 -end - - -dsp EoS = 2 | H= -999450. -AL2O3(.5)H2O(.5) -G0 = -920768.2 S0 = 35 V0 = 1.776 -c1 = 145.1 c2 = .8709E-2 c3 = 584400 c5 = -1741.1 -b1 = .797E-4 b5 = -.797E-3 b6 = 2300000. b7 = -345 b8 = 4 -m0 = 352000 m1 = 3.4 m2 = -105 -end - - -gth EoS = 2 | H= -561660. -FEO(1)O2(.25)H2O(.5) -G0 = -490870.2 S0 = 60.4 V0 = 2.082 -c1 = 139.3 c2 = .147E-3 c3 = -212700 c5 = -1077.8 -b1 = .797E-4 b5 = -.797E-3 b6 = 2300000. b7 = -345 b8 = 4 -m0 = 352000 m1 = 3.4 m2 = -105 -end - - -cc EoS = 2 | H= -1207470. -CAO(1)CO2(1) -G0 = -1129155 S0 = 92.5 V0 = 3.689 -c1 = 140.9 c2 = .5029E-2 c3 = -950700 c5 = -858.4 -b1 = .44E-4 b5 = -.44E-3 b6 = 760000 b7 = -114 b8 = 4 -m0 = 327000 m1 = .8829 m2 = -143.88 -transition = 1 type = 4 t1 = 1240 t2 = 10 t3 = .4E-1 -end - -CACO3L EoS = 2 -CAO(1)CO2(1) -G0 = -1047060 S0 = 130.505 V0 = 3.9858 -c1 = 131.156 -b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 -m0 = 327000 m1 = .8829 m2 = -143.88 -end - -MGCO3L EoS = 2 -MGO(1)CO2(1) -G0 = -947706 S0 = 131.128 V0 = 3.11738 -c1 = 99.9876 -b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - -FECO3L EoS = 2 -FEO(1)CO2(1) -G0 = -615465.807755467 S0 = 141.295014032831 V0 = 3.51057462761850 -c1 = 126.023 -b1 = .256015E-3 b5 = -.256015E-2 b6 = 74728.65 b7 = -11.2093 b8 = 7 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - -arag EoS = 2 | H= -1207580. -CAO(1)CO2(1) -G0 = -1128370 S0 = 89.5 V0 = 3.415 -c1 = 192.3 c2 = -.3052E-2 c3 = 1149700 c5 = -2118.3 -b1 = .115E-3 b5 = -.115E-2 b6 = 650000 b7 = -97.5 b8 = 4 -m0 = 385000 m1 = .8829 m2 = -143.88 -transition = 1 type = 4 t1 = 1240 t2 = 9 t3 = .4E-1 -end - - -mag EoS = 2 | H= -1111320. -MGO(1)CO2(1) -G0 = -1027504 S0 = 65.1 V0 = 2.803 -c1 = 186.4 c2 = -.3772E-2 c5 = -1886.2 -b1 = .648E-4 b5 = -.648E-3 b6 = 1460000. b7 = -219 b8 = 4 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - - -sid EoS = 2 | H= -761450. -FEO(1)CO2(1) -G0 = -688158.8 S0 = 95 V0 = 2.938 -c1 = 168.4 c5 = -1483.6 -b1 = .11E-3 b5 = -.11E-2 b6 = 1200000. b7 = -180 b8 = 4 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - - -rhc EoS = 2 | H= -891090. -MNO(1)CO2(1) -G0 = -817283 S0 = 98 V0 = 3.107 -c1 = 169.5 c5 = -1534.3 -b1 = .65E-4 b5 = -.65E-3 b6 = 800000 b7 = -120 b8 = 4 -m0 = 680000 m1 = .8829 m2 = -143.88 -end - - -dol EoS = 2 | H= -2324460. -MGO(1)CAO(1)CO2(2) -G0 = -2161852 S0 = 156 V0 = 6.434 -c1 = 358.9 c2 = -.4905E-2 c5 = -3456.2 -b1 = .635E-4 b5 = -.6350001E-3 b6 = 900000 b7 = -135 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -transition = 1 type = 4 t1 = 1373 t2 = 13 t3 = .15E-1 -end - - -ank EoS = 2 | H= -1971300. -CAO(1)FEO(1)CO2(2) -G0 = -1819545 S0 = 187 V0 = 6.606 -c1 = 341 c2 = -.1161E-2 c5 = -3054.8 -b1 = .635E-4 b5 = -.6350001E-3 b6 = 900000 b7 = -135 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -transition = 1 type = 4 t1 = 1273 t2 = 9 t3 = .1E-1 -end - - -syv EoS = 2 | H= -436500. -K2O(.5)CL2(.5)O2(-.25) -G0 = -408605.5 S0 = 82.6 V0 = 3.752 -c1 = 46.2 c2 = .1797E-1 -b1 = .247E-3 b5 = -.247E-2 b6 = 170000 b7 = -25.5 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -hlt EoS = 2 | H= -411300. -NA2O(.5)CL2(.5)O2(-.25) -G0 = -384264.2 S0 = 72.1 V0 = 2.702 -c1 = 45.2 c2 = .1797E-1 -b1 = .269E-3 b5 = -.269E-2 b6 = 240000 b7 = -36 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -iron EoS = 2 | H= 0. -FEO(1)O2(-.5) -G0 = -11.9257 S0 = 27.32 V0 = .7092 -c1 = 46.2 c2 = .5158E-2 c3 = 723100 c5 = -556.2 -b1 = .746E-4 b5 = -.746E-3 b6 = 1680000. b7 = -252 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -transition = 1 type = 4 t1 = 1042 t2 = 8.3 -end - - -Ni EoS = 2 | H= 0. -NIO(1)O2(-.5) -G0 = 1.121429 S0 = 29.87 V0 = .6588 -c1 = 49.8 c3 = 585900 c5 = -533.9 -b1 = .886E-4 b5 = -.886E-3 b6 = 1870000. b7 = -280.5 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -transition = 1 type = 4 t1 = 631 t2 = 3 -end - - -gph EoS = 2 | H= 0. -O2(-1)CO2(1) -G0 = -32.79654 S0 = 5.85 V0 = .5298 -c1 = 51 c2 = -.4428E-2 c3 = 488600 c5 = -805.5 -b1 = .484E-4 b5 = -.484E-3 b6 = 390000 b7 = -58.5 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -diam EoS = 2 | H= 2100. -O2(-1)CO2(1) -G0 = 3125.636 S0 = 2.3 V0 = .3417 -c1 = 24.3 c2 = .6272E-2 c3 = -377400 c5 = -273.4 -b1 = .165E-4 b5 = -.165E-3 b6 = 5800000. b7 = -870 b8 = 4 -m0 = 457000 m1 = .8829 m2 = -143.88 -end - - -H2O EoS = 101 | H= -241810. -H2O(1) -G0 = -228542.3 S0 = 188.8 -c1 = 40.1 c2 = .8656001E-2 c3 = 487500 c5 = -251.2 -m0 = .1E-15 -end - - -CO2 EoS = 102 | H= -393510. -CO2(1) -G0 = -394332.9 S0 = 213.7 -c1 = 87.8 c2 = -.2644E-2 c3 = 706400 c5 = -998.9 -m0 = .1E-15 -end - - -CO EoS = 103 | H= -110530. -O2(-.5)CO2(1) -G0 = -137163.7 S0 = 197.67 -c1 = 45.7 c2 = -.97E-4 c3 = 662700 c5 = -414.7 -m0 = .1E-15 -end - - -CH4 EoS = 104 | H= -74810. -O2(-2)H2O(2)CO2(1) -G0 = -50695.63 S0 = 186.26 -c1 = 150.1 c2 = .2062E-2 c3 = 3427700 c5 = -2650.4 -m0 = .1E-15 -end - - -O2 EoS = 1 | H= 0. -O2(1) -S0 = 205.2 -c1 = 48.3 c2 = -.691E-3 c3 = 499200 c5 = -420.7 -m0 = .1E-15 -end - - -H2 EoS = 105 | H= 0. -O2(-.5)H2O(1) -G0 = -.4549408E-2 S0 = 130.7 -c1 = 23.3 c2 = .4627E-2 c5 = 76.3 -m0 = .1E-15 -end - - -syvL EoS = 2 | H= -416520. -K2O(.5)CL2(.5)O2(-.25) -G0 = -392412 S0 = 95.3 V0 = 3.857 -c1 = 66.9 -b1 = .5E-3 b5 = -.5E-2 b6 = 59000 b7 = -8.85 b8 = 4 -m0 = .1E-15 -end - - -hltL EoS = 2 | H= -393450. -NA2O(.5)CL2(.5)O2(-.25) -G0 = -368680.2 S0 = 79.7 V0 = 2.965 -c1 = 72 c2 = -.3223E-2 -b1 = .5E-3 b5 = -.5E-2 b6 = 66000.01 b7 = -9.9 b8 = 4 -m0 = .1E-15 -end - - -foL EoS = 2 | H= -2225200. -MGO(2)SIO2(1) -G0 = -2061346 S0 = -55 V0 = 4.243 -c1 = 267.9 -b1 = .145E-3 b5 = -.145E-2 b6 = 730000 b7 = -109.5 b8 = 4 -m0 = .1E-15 -end - - -faL EoS = 2 | H= -1458790. -SIO2(1)FEO(2) -G0 = -1345114 S0 = 102.5 V0 = 4.695 -c1 = 239.7 -b1 = .169E-3 b5 = -.169E-2 b6 = 410000 b7 = -61.5 b8 = 4 -m0 = .1E-15 -end - - -silL EoS = 2 | H= -2583280. -AL2O3(1)SIO2(1) -G0 = -2419443 S0 = 39 V0 = 6.419 -c1 = 237.6 -b1 = .1E-4 b5 = -.1E-3 b6 = 300000.1 b7 = -45 b8 = 4 -m0 = .1E-15 -end - - -anL EoS = 2 | H= -4257680. -AL2O3(1)SIO2(2)CAO(1) -G0 = -3987929 S0 = 52 V0 = 10.206 -c1 = 417.5 -b1 = .49E-4 b5 = -.49E-3 b6 = 200000 b7 = -30 b8 = 4 -m0 = .1E-15 -end - - -h2oL EoS = 2 | H= -296060. -H2O(1) -G0 = -240067.4 S0 = 45.5 V0 = 1.414 -c1 = 80 -b1 = .1079E-2 b5 = -.1079E-1 b6 = 40000 b7 = -6 b8 = 4 -m0 = .1E-15 -end - - -enL EoS = 2 | H= -3091500. -MGO(2)SIO2(2) -G0 = -2876659 S0 = -2 V0 = 6.9 -c1 = 354.9 -b1 = .129E-3 b5 = -.129E-2 b6 = 260000 b7 = -39 b8 = 4 -m0 = .1E-15 -end - - -kspL EoS = 2 | H= -3992580. -AL2O3(.5)SIO2(3)K2O(.5) -G0 = -3741907 S0 = 129.5 V0 = 11.468 -c1 = 367.3 -b1 = .6E-4 b5 = -.6E-3 b6 = 260000 b7 = -39 b8 = 4 -m0 = .1E-15 -end - - -qL EoS = 2 | H= -920860. -SIO2(1) -G0 = -858990.9 S0 = 16.5 V0 = 2.64 -c1 = 82.5 -b1 = -.5E-5 b5 = .5E-4 b6 = 470000 b7 = -70.5 b8 = 4 -m0 = .1E-15 -end - - -diL EoS = 2 | H= -3207640. -MGO(1)SIO2(2)CAO(1) -G0 = -2997823 S0 = 23.8 V0 = 7.34 -c1 = 345.3 -b1 = .129E-3 b5 = -.129E-2 b6 = 300000.1 b7 = -45 b8 = 4 -m0 = .1E-15 -end - - -abL EoS = 2 | H= -3934330. -NA2O(.5)AL2O3(.5)SIO2(3) -G0 = -3692268 S0 = 145 V0 = 10.71 -c1 = 358.5 -b1 = .45E-4 b5 = -.45E-3 b6 = 390000 b7 = -58.5 b8 = 4 -m0 = .1E-15 -end - - -kal3o EoS = 1 -AL2O3(1.5)K2O(.5) -G0 = 100 V0 = .1E-3 -m0 = .1E-15 -end - - -kalo2 EoS = 1 -AL2O3(.5)K2O(.5) -G0 = 100 V0 = .1E-3 -m0 = .1E-15 -end - - -k2o EoS = 1 -K2O(1) -G0 = 100 V0 = .1E-3 -m0 = .1E-15 -end - - -na2o EoS = 1 -NA2O(1) -G0 = 100 V0 = .1E-3 -m0 = .1E-15 -end - - -qGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.555755e6 - | modified 5/16/2012 from -3383116. to match 1 bar liquidus at 1999 K -SIO2(4) -G0 = -3363173.2 S0 = 107.93 V0 = 10.76 -c1 = 330.4 -b2 = -.756E-4 b3 = .52E-7 b8 = -5 -m0 = .1E-15 -end - - -coGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.307937e6 - | modified 5/16/2012 from -3034014. to match 1 bar liquidus at 2320 K -AL2O3(2) -G0 = -3135674.4 S0 = -44.57 V0 = 7.422 -c1 = 340.6 -b1 = .524E-3 b2 = -.452E-4 b3 = .54E-7 b8 = -5 -m0 = .1E-15 -end - -faGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -1.465621e6 - | modified 5/16/2012 from -1336321. to match fa 1 bar liquidus at 1490 K -SIO2(1)FEO(2) -G0 = -1339255. S0 = 106.41 V0 = 5.42 -c1 = 240.2 -b1 = .584E-3 b2 = -.279E-4 b3 = -.23E-7 b8 = -5 -m0 = .1E-15 -end - - -foGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -2.166508e6 - | modified 5/16/2012 from -2059270. to match fo 1 bar liquidus at 2163 K -MGO(2)SIO2(1) -G0 = -2039445. S0 = -47.34 V0 = 4.98 -c1 = 271 -b1 = .524E-3 b2 = -.135E-4 b3 = -.13E-7 b8 = -5 -m0 = .1E-15 -end - - -woGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -3.276717e6 - | modified 5/16/2012 from -3108527. to match 1 bar liquidus at 1817 K -SIO2(2)CAO(2) -G0 = -3117049.6 S0 = 20.31 V0 = 8.694 -c1 = 344.8 -b1 = .584E-3 b2 = -.31E-4 b3 = -.32E-7 b8 = -5 -m0 = .1E-15 -end - - -nasGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -8.00742e5 -NA2O(.5)SIO2(.5) -G0 = -739767.9 S0 = 50.01 V0 = 2.784 -c1 = 90.1 -b1 = .371E-3 b2 = -.215E-4 b3 = -.265E-7 b8 = -5 -m0 = .1E-15 -end - - -kalGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) -2.127829e6 - | modified 5/16/2012 from -2014274. to match fo 1 bar liquidus at 2023 K -AL2O3(.5)SIO2(1)K2O(.5) -G0 = -2019205.3 S0 = 49.59 V0 = 6.8375 -c1 = 217 -b1 = .7265E-3 b2 = -.64E-4 b3 = -.46E-7 b8 = -5 -m0 = .1E-15 -end - - -h2oGL EoS = 3 | PMELT liquid endmember (Ghiorso et al, G3, 2002) 6.64e2 -H2O(1) -G0 = 67460.3 S0 = 9.22 V0 = 2.775 -b1 = .1086E-2 b2 = -.6E-4 b8 = -3.5 -m0 = .1E-15 -end - - -Si EoS = 2 | Silicon metal, not from HP data base, JADC 1/2010 -SIO2(1)O2(-1) -S0 = 18.82 V0 = 1.21 -c1 = 36.12 c2 = -.398E-3 c3 = .8987E-2 c5 = -285.3 -b1 = .9E-5 b5 = -.9E-4 b6 = 933470.1 b7 = -146 b8 = 4 -m0 = .1E-15 -end - - -SiC EoS = 2 | Silicon Carbide, not from HP data base, JADC 1/2010 -SIO2(1)O2(-2)CO2(1) -G0 = -69139 S0 = 16.485 V0 = 2.1652 -c1 = 64.21 c2 = .3308E-2 c3 = .1991E-1 c5 = -631.7 -b1 = .831E-5 b5 = -.831E-4 b6 = 2139822. b7 = -336 b8 = 4 -m0 = .1E-15 -end - - -fpum EoS = 2 | ferro-pumpellyite from Massonne & Willner, EJM, 2008 -AL2O3(2.5)SIO2(6)CAO(4)FEO(1)H2O(3.5) -G0 = -13099500 S0 = 654 V0 = 29.72 -c1 = 1568.5 c3 = -26900000 c5 = -10207.2 c7 = .3560562E10 -b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -ffpu EoS = 2 | ferro-pumpellyite from Massonne & Willner, EJM, 2008 -AL2O3(2)SIO2(6)CAO(4)FEO(2)O2(.25)H2O(3.5) -G0 = -12672500 S0 = 687 V0 = 30.1 -c1 = 1574.92 c3 = -24553960 c5 = -10268.96 c7 = .3154003E10 -b1 = .5E-4 b5 = -.5E-3 b6 = 1615000. b7 = -242.25 b8 = 4 -m0 = 454000 m1 = .97133 m2 = -68 -end - - -acti EoS = 2 | actinolite from Massonne & Willner, EJM, 2008 -MGO(3)SIO2(8)CAO(2)FEO(2)H2O(1) -G0 = -10903000 S0 = 614 V0 = 27.67 -c1 = 1258.028 c3 = -24442220 c5 = -7489.36 c7 = .3162433E10 -b1 = .534E-4 b5 = -.534E-3 b6 = 761253.7 b7 = -114 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -mrie EoS = 2 | magnesio-riebeckite from Massonne & Willner, EJM, 2008 -NA2O(1)MGO(3)SIO2(8)FEO(2)O2(.5)H2O(1) -G0 = -10370000 S0 = 602 V0 = 27.13 -c1 = 1246.525 c3 = -29546270 c5 = -6823.08 c7 = .3998917E10 -b1 = .534E-4 b5 = -.534E-3 b6 = 761253.7 b7 = -114 b8 = 4 -m0 = 617000 m1 = 1.19757 m2 = -96 -end - - -stlp EoS = 2 | stilpnomelane from Massonne & Willner, EJM, 2008 -AL2O3(2.5)SIO2(67)K2O(2.5)FEO(48)H2O(60) -G0 = -91150000 S0 = 7364 V0 = 303.7 -c1 = 15936.51 c3 = -181141800 c5 = -124844 c7 = .2860103E11 -b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -mstl EoS = 2 | magnesio-stilpnomelane from Massonne & Willner, EJM, 2008 -MGO(48)AL2O3(2.5)SIO2(67)K2O(2.5)H2O(60) -G0 = -107600000 S0 = 5911 V0 = 296.5 -c1 = 15032.19 c3 = -248561600 c5 = -104513 c7 = .3374243E11 -b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -mnsp EoS = 2 | manganese-stilpnomelane from Massonne & Willner, EJM, 2008 -AL2O3(2.5)SIO2(67)K2O(2.5)MNO(48)H2O(60) -G0 = -97200000 S0 = 7642 V0 = 313.3 -c1 = 12238.78 c3 = -181141800 c5 = -96778 c7 = .2833413E11 -b1 = .596E-4 b5 = -.596E-3 b6 = 490000 b7 = -73.5 b8 = 4 -m0 = 353000 m1 = 1.21 m2 = -54 -end - - -kcym EoS = 2 | potassium whatever from Massonne & Willner, EJM, 2008 -AL2O3(.5)SIO2(3)K2O(.5)H2O(1) -G0 = -3966800 S0 = 278.6 V0 = 11.459 -c1 = 481.225 c3 = -9931330 c5 = -2980.73 c7 = 1416000000 -b1 = .335E-4 b5 = -.335E-3 b6 = 574000 b7 = -86.1 b8 = 4 -m0 = 301000 m1 = 4.26 m2 = -70 -end - - -|Fe-BCC EoS = 600 | Komabayashi & Fei JGR 2010 Special EoS -|FEO(1)O2(-.5) -|0 = -6.5 V0 = .709 -|c1 = 1400 c2 = 124.06 c3 = -25.5143 c4 = -.439752E-2 c5 = -.58927E-7 c6 = 77359 -|b1 = .262E-4 b2 = .18E-7 b6 = 1640000 b8 = -5.29 -|m0 = 454000 m1 = .97133 m2 = -68 -|end - - -|Fe-FCC EoS = 601 | Komabayashi & Fei JGR 2010 Special EoS -|FEO(1)O2(-.5) -|S0 = -6.5 V0 = .6835 -|c1 = 16300.92 c2 = 381.4716 c3 = -52.2754 c4 = .177578E-3 c6 = -395355.4 -|b1 = .64E-4 b6 = 1653000 b8 = -5.5 -|m0 = 454000 m1 = .97133 m2 = -68 -|end - - -|Fe-HCP EoS = 602 | Komabayashi & Fei JGR 2010 Special EoS (dummy alpha & delta) -|FEO(1)O2(-.5) -|S0 = -4.97 V0 = .6765 -|c1 = 14405.92 c2 = 384.8716 c3 = -52.2754 c4 = .177578E-3 c6 = -395355.4 -|b1 = .64E-4 b6 = 16500000 b8 = -4.97 -|m0 = 454000 m1 = .97133 m2 = -68 -|end - - -|Fe-Liq EoS = 603 | Komabayashi & Fei JGR 2010 Special EoS -|FEO(1)O2(-.5) -|S0 = -5.22 V0 = .6921 -|c1 = -9007.34 c2 = 290.2987 c3 = -46 -|b1 = .92E-4 b6 = 12400000 b8 = -5.77 -|m0 = 454000 m1 = .97133 m2 = -68 -|end - - -skiag EoS = 2 | Malaspina et al., 2009. Skiagite garnet -SIO2(3)FEO(5)O2(.5) -G0 = -4072.02e3 S0 = 369.871 V0 = 12.135 -c1 = 870.4 c2 = -.14476 c3 = -400450 c4 = .43207E-4 c5 = -8652.6 -b1 = .2336E-4 b2 = .70286E-8 b4 = -.295 b6 = 1574000 b8 = 6.7 -end - -tiGL EoS = 3 | PMELT liquid endmember, G/S adjusted to match 1840 K 1 bar fusion for H&P rutile -TIO2(1) -G0 = -867802 S0 = 13.0582 V0 = 2.316 -c1 = 109.2 -b1 = .7246E-3 b2 = -.231E-4 b8 = -5 -m0 = .1E-15 -end - -hemGL EoS = 3 | PMELT liquid endmember, G/S adjusted to match 1895 K 1 bar fusion for H&P hematite -FEO(2)O2(.5) -G0 = -745636 S0 = -39.99 V0 = 4.213 -c1 = 240.9 -b1 = .909E-3 b2 = -.6325E-5 b8 = -5 -m0 = .1E-15 -end - -sud_dqf EoS = 2 | H= -8647122. -MGO(2)AL2O3(2)SIO2(3)H2O(4) -G0 = -7995205 S0 = 417.39 V0 = 20.3 -c1 = 1104.9 c2 = .11217E-1 c3 = -6811700 c5 = -10110.5 -b1 = .398E-4 b5 = -.398E-3 b6 = 870000 b7 = -130.5 b8 = 4 -m0 = 405000 m1 = 1.20881 m2 = -54 -end - - | EoS 610-633 yields HSC convention apparent Gibbs energies - | it is corrected here to GSC by adding G0 = 298*sum(S_elements) - -|Fe-BCC EoS = 610 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .705 -|b1 = .27919E-4 b6 = 1700000 b8 = 6.2 -|end - - -|Si-BCC EoS = 611 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .93 -|b1 = .608E-5 b6 = 710000 b8 = 4 -|end - - -|Fe-FCC EoS = 612 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .6826 -|b1 = .5797E-4 b5 = -.5797E-3 b6 = 1400000 b8 = 8 -|end - - -|Si-FCC EoS = 613 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .896 -|b1 = .608E-5 b6 = 707000 b8 = 4 -|end - - -|Fe_LIQ EoS = 614 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .706 -|b1 = .512E-4 b5 = -.512E-3 b6 = 1400000 b8 = 5.8 -|end - - -|Si_LIQ EoS = 615 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .951 -|b1 = .12067E-3 b5 = -.12067E-2 b6 = 660000 b8 = 4 -|end - - -|fe2si EoS = 616 -|SIO2(.3333333)FEO(.6666667)O2(-.6666667) -|G0 = 7292. -|end - - -|fe5si3 EoS = 617 -|SIO2(.375)FEO(.625)O2(-.6875) -|G0 = 7187. -|end - - -|fesi EoS = 618 -|SIO2(.5)FEO(.5)O2(-.75) -|G0 = 6871 -|V0 = .6745 -|b1 = .485E-4 b6 = 1870000 b8 = 5.2 -|end - - -|fesi2 EoS = 619 -|SIO2(.6666667)FEO(.3333333)O2(-.8333333) -|G0 = 6450 -|end - - -|fe3si7 EoS = 620 -|SIO2(.7)FEO(.3)O2(-.85) -|G0 = 6366. -|end - - -|Si-diam EoS = 621 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = 1.2 -|b1 = .608069E-5 b5 = -.608069E-4 b6 = 1000000 b8 = 4 -|end - - -|FeC-BCC EoS = 622 -|FEO(1)CO2(3)O2(-3.5) -|G0 = 13268. -|V0 = .72 -|b6 = 1700000 b8 = 6.2 -|end - - -|SiC-BCC EoS = 623 -|SIO2(1)CO2(3)O2(-4) -|G0 = 10742. -|V0 = .93 -|b6 = 710000 b8 = 4 -|end - - -|FeC-FCC EoS = 624 -|FEO(1)CO2(1)O2(-1.5) -|G0 = 13268. -|V0 = .726 -|b6 = 1400000 b8 = 8 -|end - - -|SiC-FCC EoS = 625 -|SIO2(1)CO2(1)O2(-2) -|G0 = 10742. -|V0 = .896 -|b6 = 707000 b8 = 4 -|end - - -|C_LIQ EoS = 626 -|CO2(1)O2(-1) -|G0 = 1711. -|V0 = .778 -|b1 = .544E-3 b5 = -.544E-2 b6 = 100000 b8 = 4 -|end - - -|GPH EoS = 627 -|CO2(1)O2(-1) -|G0 = 1711. -|V0 = .5298 -|b1 = .484E-4 b5 = -.484E-3 b6 = 390000 b8 = 4 -|end - - -|SiC-lac EoS = 628 -|SIO2(1)CO2(1)O2(-2) -|G0 = 10742. -|V0 = 1.247 -|b1 = .104105E-4 b5 = -.104105E-3 b6 = 2200000 b8 = 4 -|end - - -|Fe-CBCC EoS = 629 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .6677 -|b1 = .5678E-4 b6 = 1700000 b8 = 5.5 -|end - - -|Si-CBCC EoS = 630 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .9 -|b1 = .608E-5 b6 = 700000 b8 = 4 -|end - - -|FeC-CBCC EoS = 631 -|FEO(1)CO2(1)O2(-1.5) -|G0 = 13268. -|end - - -|SiC-CBCC EoS = 632 -|SIO2(1)CO2(1)O2(-2) -|G0 = 10742. -|end - - -|CEM EoS = 633 -|FEO(3)CO2(1)O2(-2.5) -|G0 = 7091. -|V0 = 2.323 -|b1 = .97E-4 b5 = -.97E-3 b6 = 1740000 b8 = 4.8 -|end - - -|Fe-HCP EoS = 634 -|FEO(1)O2(-.5) -|G0 = 8134. -|V0 = .6677 -|b1 = .5678E-4 b6 = 1700000 b8 = 5.5 -|end - - -|Si-HCP EoS = 635 -|SIO2(1)O2(-1) -|G0 = 5608. -|V0 = .9 -|b1 = .608E-5 b6 = 700000 b8 = 4 -|end - - -|FeC-HCP EoS = 636 -|FEO(1)CO2(.5)O2(-1) -|G0 = 13268. -|V0 = .6677 -|b1 = .5678E-4 b5 = -.5678E-3 b6 = 1700000 b8 = 5.5 -|end - - -|SiC-HCP EoS = 637 -|SIO2(1)CO2(.5)O2(-1.5) -|G0 = 10742. -|V0 = .9 -|b1 = .608E-5 b5 = -.608E-4 b6 = 700000 b8 = 4 -|end - - -|FeSiC EoS = 638 -|SIO2(.1818)FEO(.7273)CO2(.0909)O2(-.63635) -|G0 = 7091. -|end - - -|Cdiam EoS = 639 -|CO2(1)O2(-1) -|G0 = 1711. -|V0 = .342 -|b1 = .54E-5 b5 = -.54E-4 b6 = 4420000 b8 = 4 -|end diff --git a/python/SS_Analytical_TC30122020.ipynb b/python/SS_Analytical_TC30122020.ipynb deleted file mode 100755 index c5771935..00000000 --- a/python/SS_Analytical_TC30122020.ipynb +++ /dev/null @@ -1,2766 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# Code to generate objective function Jacobian matrices from solution models for local minimization\n", - "# it also generates additional inequality constraints\n", - "\n", - "# last update 25.01.22, NR\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "\n", - "from sympy import *\n", - "from sympy.printing import print_ccode\n", - "\n", - "# EXPORT\n", - "import os, re\n", - "init_printing()" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [ - 1, - 174, - 179, - 201, - 225, - 231, - 261, - 291, - 302 - ] - }, - "outputs": [], - "source": [ - "# non linear phase solver, include option to generate ghost points\n", - "def func_bnd_guess(name,bulk):\n", - " eps = 1e-14\n", - " if name == 'bi':\n", - " # def bnd():\n", - " t = 1\n", - " f = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, t),(0, f))\n", - " iguess = [0.15, 0.25, 0.4, 0.17, 0.25]\n", - " \n", - " elif name == 'ksp':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.1, 0.001]\n", - " \n", - " elif name == 'g':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, cr),(0, t))\n", - " iguess = [0.3, 0.2, 0.01, 0.01, 0.001]\n", - "\n", - " elif name == 'ep':\n", - " # def bnd():\n", - " f = 1\n", - " Q = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " Q = eps\n", - " box_bounds = ((0, f), (0, Q))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " elif name == 'pl':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " \n", - " elif name == 'mu':\n", - " # def bnd():\n", - " f = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " \n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, 1),(0, 1))\n", - " iguess = [0.25, 0.6, 0.17, 0.06, 0.004]\n", - " \n", - " elif name == 'ol':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1),(0, 1))\n", - " iguess = [0.4, 0.002, 0.01]\n", - " \n", - " elif name == 'cd':\n", - " # def bnd():\n", - " h = 1\n", - "\n", - " if bulk[10] == 0:\n", - " h = eps\n", - " box_bounds = ((0, 1), (0, h))\n", - " iguess = [0.8, 0.03]\n", - "\n", - " elif name == 'opx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (-1, 1),(0, f),(0, t), (0, cr),(0, 1))\n", - " iguess = [0.05, 0.006, 0.025, 0.032, 0.1, 0.001, 0.001, 0.001] \n", - "\n", - " \n", - " elif name == 'cpx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (0, 1),(-1, 1),(0, f), (0, cr),(0, t), (0, 1))\n", - " iguess = [0.075, 0.1120, 0.05, 0.11, -0.0005, 0.001, 0.001, 0.001, 0.001]\n", - "\n", - " \n", - " elif name == 'spn':\n", - " # def bnd():\n", - " y = 1\n", - " c = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " y = eps\n", - " if bulk[9] == 0:\n", - " c = eps_\n", - " box_bounds = ((0, 1), (0, y),(0, c), (0, t),(-1, 1),(-1, 1), (-1, 1))\n", - " iguess = [0.1, 0.05, 0.05, 0.05, 0.02, 0.02, 0.02]\n", - " \n", - " elif name == 'hb':\n", - " # def bnd():\n", - " f = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1),(0, 1), (0, f),(0, t), (-1, 1),(-1, 1))\n", - " iguess = [0.3, 0.2, 0.01, 0.45, 0.01, 0.8, 0.05, 0.01, -0.01, 0.1]\n", - " \n", - " elif name == 'liq':\n", - " # def bnd():\n", - " hm = 1\n", - " ek = 1\n", - " ti = 1\n", - " h2o = 1\n", - " \n", - " if bulk[7] == 0:#ti\n", - " ti = eps\n", - " if bulk[8] == 0:#chr\n", - " hm = eps\n", - " if bulk[9] == 0:#o\n", - " ek = eps\n", - " if bulk[10] == 0:#h2o\n", - " h2o = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1), (0, hm),(0, ek), (0, ti),(0, 1), (0, 1), (0, h2o))\n", - " iguess = [0.2,0.2,0.1,0.1,0.05,0.001,0.001,0.001,0.001,0.001,0.001]\n", - "\n", - " elif name == 'ilm':\n", - " # def bnd():\n", - " x2 = 0\n", - " if bulk[8] == 0:\n", - " x2 = 1 - eps\n", - "\n", - " box_bounds = ((x2, 1.), (-0.99, 0.99))\n", - " iguess = [0.8, 0.55]\n", - "\n", - " else:\n", - " display('Either phase is not defined or there is a typo')\n", - " \n", - "\n", - " return (box_bounds,iguess)\n", - "\n", - "def brackets(eq): \n", - " eq = re.sub(r'[_][L][_]', r'[',str(eq) )\n", - " eq = re.sub(r'[_][R][_]', r']',str(eq) )\n", - " return(eq) \n", - "\n", - "def digit2index(eq): \n", - " eq = re.sub(r'[m][u][z]([0-9][0-9])', r'mu[\\1]',str(eq) )\n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9][0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9][0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9][0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9][0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9][0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[c][o][m][p]([0-9][0-9])', r'chem_comp[\\1]',str(eq) ) \n", - " \n", - " eq = re.sub(r'[m][u][z]([0-9])', r'mu[\\1]',str(eq) ) \n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[c][o][m][p]([0-9])', r'chem_comp[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[x]', r'x1',str(eq) ) #change x-eos name are already used by other variables\n", - " eq = re.sub(r'[n]', r'n1',str(eq) ) #change x-eos name are already used by other variables\n", - " \n", - " eq = re.sub(r'[l][o][g]', r'fct_log',str(eq) ) # use fct_log, which deals with < 0 and NaN\n", - " return(eq) \n", - "\n", - "def digit2index2(eq): \n", - " eq = re.sub(r'[m][u][z]([0-9][0-9])', r'mu[\\1]',str(eq) )\n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9][0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9][0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9][0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9][0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9][0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9][0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[c][o][m][p]([0-9][0-9])', r'chem_comp[\\1]',str(eq) ) \n", - " \n", - " eq = re.sub(r'[m][u][z]([0-9])', r'mu[\\1]',str(eq) ) \n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[c][o][m][p]([0-9])', r'chem_comp[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9])', r'bulk[\\1]',str(eq) ) \n", - "# eq = re.sub(r'[x]', r'x1',str(eq) ) #change x-eos name are already used by other variables\n", - "# eq = re.sub(r'[n]', r'n1',str(eq) ) #change x-eos name are already used by other variables\n", - " \n", - " eq = re.sub(r'[l][o][g]', r'fct_log',str(eq) ) # use fct_log, which deals with < 0 and NaN\n", - " return(eq) \n", - "\n", - "def replaceSymbols(op,in_var,out_var): \n", - " regin = 'r\\'([' + in_var +']*)\\''\n", - " regout = 'r\\'' + out_var +'\\''\n", - " t0 = re.sub(in_var, out_var,op ) \n", - " return(t0)\n", - "\n", - "def realSquareRoot(eq): \n", - "# t1 = re.sub(r'\\[l][o][g](\\([^()]*\\))', r'(fct_log(\\1))',str(eq) )\n", - "# WORKS (needs eps in the squares root)\n", - "\n", - " t1 = re.sub(r'[l][o][g]', r'fct_log',str(eq) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'creal(pow(\\1 + eps,0.5))',str(t1) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'creal(pow(\\1 + eps,0.25))',str(t1) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'creal(pow(\\1 + eps, -0.5))',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'creal(pow(\\1 + eps, -0.25))',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(0\\.5\\)', r'creal(pow(\\1 + eps, 0.5))',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(0\\.25\\)', r'creal(pow(\\1 + eps, 0.25))',str(t1) ) \n", - " \n", - "# t1 = re.sub(r'([^*]*)\\*{2}0\\.25', r'pow(\\1 + eps, 0.25)',str(t1) ) \n", - "# t1 = re.sub(r'([^*]*)\\*{2}0\\.5', r'pow(\\1 + eps, 0.5)',str(t1) ) \n", - " \n", - " \n", - " \n", - "# t1 = re.sub(r'[l][o][g]', r'fct_log',str(eq) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'(creal(fsq(\\1 +eps)**0.5))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'(creal(fsq(\\1 +eps)**0.25))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'(creal(fnsq(\\1 +eps)))',str(t1) ) \n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'(creal(fnsq2(\\1 +eps)))',str(t1) ) \n", - "\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'(re(fsq(\\1 )**0.5))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'(re(fsq(\\1 )**0.25))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'(re(fnsq(\\1 )))',str(t1) ) \n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'(re(fnsq2(\\1 )))',str(t1) ) \n", - "\n", - " return(t1) \n", - "\n", - "def realSquareRoot2(eq): \n", - "# t1 = re.sub(r'\\[l][o][g](\\([^()]*\\))', r'(fct_log(\\1))',str(eq) )\n", - "# WORKS (needs eps in the squares root)\n", - "\n", - " t1 = re.sub(r'[l][o][g]', r'fct_log',str(eq) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'pow(\\1,0.5)',str(t1) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'pow(\\1,0.25)',str(t1) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'pow(\\1, -0.5)',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'pow(\\1, -0.25)',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(0\\.5\\)', r'pow(\\1, 0.5)',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(0\\.25\\)', r'pow(\\1, 0.25)',str(t1) ) \n", - " \n", - " t1 = re.sub(r'([^*]*)\\*{2}0\\.25', r'pow(\\1, 0.25)',str(t1) ) \n", - " t1 = re.sub(r'([^*]*)\\*{2}0\\.5', r'pow(\\1, 0.5)',str(t1) ) \n", - " \n", - " \n", - " \n", - "# t1 = re.sub(r'[l][o][g]', r'fct_log',str(eq) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'(creal(fsq(\\1 +eps)**0.5))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'(creal(fsq(\\1 +eps)**0.25))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'(creal(fnsq(\\1 +eps)))',str(t1) ) \n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'(creal(fnsq2(\\1 +eps)))',str(t1) ) \n", - "\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'(re(fsq(\\1 )**0.5))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'(re(fsq(\\1 )**0.25))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'(re(fnsq(\\1 )))',str(t1) ) \n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'(re(fnsq2(\\1 )))',str(t1) ) \n", - "\n", - " return(t1) \n", - "\n", - "def func_print(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " txt += str(val)\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)\n", - "\n", - "def func_print2(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " if len(val) > 1:\n", - " txt +='{'\n", - " for j,val2 in enumerate(val):\n", - " if j == len(val)-1:\n", - " txt += str(val2)\n", - " else:\n", - " txt += str(val2)+', ' \n", - " txt +='}'\n", - " else:\n", - " txt += str(val)\n", - " else:\n", - " if len(val) > 1:\n", - " txt +='{'\n", - " for j,val2 in enumerate(val):\n", - " if j == len(val)-1:\n", - " txt += str(val2)\n", - " else:\n", - " txt += str(val2)+', ' \n", - " txt +='},'\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)\n", - "\n", - "op = ''" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 2, - 210, - 374, - 446, - 522, - 625, - 724, - 822, - 884, - 945, - 1098, - 1265, - 1465, - 1530, - 1595 - ] - }, - "outputs": [], - "source": [ - "# ss database\n", - "\n", - "def liq():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 12\n", - "\n", - " W = [0]*66\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - "\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # yct range\n", - " Range[10] = [0,1]; # h2o range\n", - "\n", - " p[0] = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " p[1] = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " p[2] = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " p[3] = sympify('fo + 3/4*yct*fo');\n", - " p[4] = sympify('fa + 3/4*yct*fa');\n", - " p[5] = sympify('jd + 3/4*yct*jd');\n", - " p[6] = sympify('hm + 3/4*yct*hm');\n", - " p[7] = sympify('ek + 3/4*yct*ek');\n", - " p[8] = sympify('ti + 3/4*yct*ti');\n", - " p[9] = sympify('kj + 3/4*yct*kj');\n", - " p[10] = sympify('yct');\n", - " p[11] = sympify('h2o + 3/4*yct*h2o');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 9.5 - 0.10*P;\n", - " W[1] = -10.3;\n", - " W[2] = -26.5 - 3.12*P;\n", - " W[3] = -12.0 - 0.55*P;\n", - " W[4] = -15.1 - 0.13*P;\n", - " W[5] = 20.0;\n", - " W[6] = 0;\n", - " W[7] = 24.6;\n", - " W[8] = -17.8 - 0.05*P;\n", - " W[9] = -14.6;\n", - " W[10] = 17.8 - 0.61*P;\n", - " W[11] = -26.5 + 0.85*P;\n", - " W[12] = 2.2;\n", - " W[13] = 2.5;\n", - " W[14] = 16.8;\n", - " W[15] = -5.0;\n", - " W[16] = 0;\n", - " W[17] = 15.2 - 0.04*P;\n", - " W[18] = 7.0;\n", - " W[19] = 4.0;\n", - " W[20] = 23.7 - 0.94*P;\n", - " W[21] = 25.5 + 0.11*P;\n", - " W[22] = 14.0;\n", - " W[23] = -1.2;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 18.0;\n", - " W[27] = -1.1;\n", - " W[28] = 9.5;\n", - " W[29] = 40.3 - 0.86*P;\n", - " W[30] = 18.0;\n", - " W[31] = 1.5;\n", - " W[32] = 0;\n", - " W[33] = 0;\n", - " W[34] = 7.5;\n", - " W[35] = 3.0;\n", - " W[36] = -5.6;\n", - " W[37] = 9.4 - 1.58*P;\n", - " W[38] = 7.5 - 0.05*P;\n", - " W[39] = -30.0;\n", - " W[40] = 0;\n", - " W[41] = 6.7;\n", - " W[42] = 10.0;\n", - " W[43] = -6.5;\n", - " W[44] = 9.2 - 1.58*P;\n", - " W[45] = 10.0;\n", - " W[46] = 0;\n", - " W[47] = 16.5 + 0.14*P;\n", - " W[48] = -5.9;\n", - " W[49] = 7.6;\n", - " W[50] = -8.3 - 0.06*P; \n", - " W[51] = 0;\n", - " W[52] = 0;\n", - " W[53] = 10.0;\n", - " W[54] = 0;\n", - " W[55] = 60.0 - 0.66*P;\n", - " W[56] = 0;\n", - " W[57] = 0;\n", - " W[58] = 0;\n", - " W[59] = 30.0 - 0.66*P; \n", - " W[60] = 9.0;\n", - " W[61] = 0;\n", - " W[62] = 30.0 - 0.60*P;\n", - " W[63] = -5.6;\n", - " W[64] = -0.1 + 0.22*P;\n", - " W[65] = 17.3 + 0.05*P;\n", - "\n", - " v[0] = 100.00;\n", - " v[1] = 120.00;\n", - " v[2] = 140.00;\n", - " v[3] = 240.00;\n", - " v[4] = 100.00;\n", - " v[5] = 120.00;\n", - " v[6] = 100.00;\n", - " v[7] = 100.00;\n", - " v[8] = 100.00;\n", - " v[9] = 100.00;\n", - " v[10] = 100.00;\n", - " v[11] = 100.00;\n", - "\n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " psl = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " pwo = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " pjd = sympify('jd + 3/4*yct*jd');\n", - " phm = sympify('hm + 3/4*yct*hm');\n", - " pek = sympify('ek + 3/4*yct*ek');\n", - " pti = sympify('ti + 3/4*yct*ti');\n", - " pkj = sympify('kj + 3/4*yct*kj');\n", - " pct = sympify('yct');\n", - " pol = sympify('fo + fa + 3/4*yct*(fo + fa)');\n", - " sumT = sympify('1 - h2o + (-3/4*yct)*h2o');\n", - " mgM = sympify('4*fo');\n", - " feM = sympify('4*fa');\n", - " CaM = sympify('wo');\n", - " AlM = sympify('sl');\n", - " sumM = sympify('4*fo + 4*fa + sl + wo');\n", - " xh = sympify('h2o');\n", - " xv = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pjd, phm, pek, pti, pkj, pct, pol, sumT, mgM, feM, CaM, AlM, sumM, xh, xv];\n", - "\n", - " pq = sympify('sf_L_0_R_');\n", - " psl = sympify('sf_L_1_R_');\n", - " pwo = sympify('sf_L_2_R_');\n", - " pjd = sympify('sf_L_3_R_');\n", - " phm = sympify('sf_L_4_R_');\n", - " pek = sympify('sf_L_5_R_');\n", - " pti = sympify('sf_L_6_R_');\n", - " pkj = sympify('sf_L_7_R_');\n", - " pct = sympify('sf_L_8_R_');\n", - " pol = sympify('sf_L_9_R_');\n", - " sumT = sympify('sf_L_10_R_');\n", - " mgM = sympify('sf_L_11_R_');\n", - " feM = sympify('sf_L_12_R_');\n", - " CaM = sympify('sf_L_13_R_');\n", - " AlM = sympify('sf_L_14_R_');\n", - " sumM = sympify('sf_L_15_R_');\n", - " xh = sympify('sf_L_16_R_');\n", - " xv = sympify('sf_L_17_R_');\n", - " \n", - " idm[0] = xv**2*(sumT**-1)*pq;\n", - " idm[1] = xv**2*(sumT**-1)*psl*AlM*sumM**-1;\n", - " idm[2] = xv**2*(sumT**-1)*pwo*CaM*sumM**-1;\n", - " idm[3] = xv**2*(sumT**-1)*pol*mgM**4*sumM**-4;\n", - " idm[4] = xv**2*(sumT**-1)*pol*feM**4*sumM**-4;\n", - " idm[5] = xv**2*(sumT**-1)*pjd;\n", - " idm[6] = xv**2*(sumT**-1)*phm;\n", - " idm[7] = xv**2*(sumT**-1)*pek;\n", - " idm[8] = xv**2*(sumT**-1)*pti;\n", - " idm[9] = xv**2*(sumT**-1)*pkj;\n", - " idm[10] = xv**2*(sumT**-1)*pct;\n", - " idm[11] = xh**2;\n", - "\n", - "\n", - "\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - " gbase[11] = sympify('gb12');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o']\n", - " sym_list = symb\n", - " \n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def fl():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # h2o range\n", - " \n", - "\n", - "\n", - " p[0] = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " p[1] = sympify('sl');\n", - " p[2] = sympify('wo');\n", - " p[3] = sympify('fo');\n", - " p[4] = sympify('fa');\n", - " p[5] = sympify('jd');\n", - " p[6] = sympify('hm');\n", - " p[7] = sympify('ek');\n", - " p[8] = sympify('ti');\n", - " p[9] = sympify('kj');\n", - " p[10] = sympify('h2o');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 0;\n", - " W[1] = 0;\n", - " W[2] = 0;\n", - " W[3] = 0;\n", - " W[4] = 0;\n", - " W[5] = 0;\n", - " W[6] = 0;\n", - " W[7] = 0;\n", - " W[8] = 0;\n", - " W[9] = 59.0 - 0.82*P;\n", - " W[10] = 0;\n", - " W[11] = 0;\n", - " W[12] = 0;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " W[15] = 0;\n", - " W[16] = 0;\n", - " W[17] = 0;\n", - " W[18] = 57.6 - 0.80*P;\n", - " W[19] = 0;\n", - " W[20] = 0;\n", - " W[21] = 0;\n", - " W[22] = 0;\n", - " W[23] = 0;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 72.2 - 0.67*P;\n", - " W[27] = 0;\n", - " W[28] = 0;\n", - " W[29] = 0;\n", - " W[30] = 0;\n", - " W[31] = 0;\n", - " W[32] = 0;\n", - " W[33] = 71.7 - 1.10*P;\n", - " W[34] = 0;\n", - " W[35] = 0;\n", - " W[36] = 0;\n", - " W[37] = 0;\n", - " W[38] = 0;\n", - " W[39] = 71.7 - 1.10*P;\n", - " W[40] = 0;\n", - " W[41] = 0;\n", - " W[42] = 0;\n", - " W[43] = 0;\n", - " W[44] = 57.0 - 0.79*P;\n", - " W[45] = 0;\n", - " W[46] = 0;\n", - " W[47] = 0;\n", - " W[48] = 73.0 - 0.66*P;\n", - " W[49] = 0;\n", - " W[50] = 0;\n", - " W[51] = 73.0 - 0.66*P;\n", - " W[52] = 0;\n", - " W[53] = 75.0 - 0.67*P;\n", - " W[54] = 44.9 - 1.19*P;\n", - "\n", - " v = 0;\n", - "\n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " psl = sympify('sl');\n", - " pwo = sympify('wo');\n", - " pfo = sympify('fo');\n", - " pfa = sympify('fa');\n", - " pjd = sympify('jd');\n", - " phm = sympify('hm');\n", - " pek = sympify('ek');\n", - " pti = sympify('ti');\n", - " pkj = sympify('kj');\n", - " ph2o= sympify('h2o');\n", - " fac = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pfo, pfa, pjd, phm, pek, pti, pkj, ph2o, fac];\n", - "\n", - " pq = sympify('sf_L_0_R_');\n", - " psl = sympify('sf_L_1_R_');\n", - " pwo = sympify('sf_L_2_R_');\n", - " pfo = sympify('sf_L_3_R_');\n", - " pfa = sympify('sf_L_4_R_');\n", - " pjd = sympify('sf_L_5_R_');\n", - " phm = sympify('sf_L_6_R_');\n", - " pek = sympify('sf_L_7_R_');\n", - " pti = sympify('sf_L_8_R_');\n", - " pkj = sympify('sf_L_9_R_');\n", - " ph2o= sympify('sf_L_10_R_');\n", - " fac = sympify('sf_L_11_R_'); \n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = fac*pq;\n", - " idm[1] = fac*psl;\n", - " idm[2] = fac*pwo;\n", - " idm[3] = fac*pfo;\n", - " idm[4] = fac*pfa;\n", - " idm[5] = fac*pjd;\n", - " idm[6] = fac*phm;\n", - " idm[7] = fac*pek;\n", - " idm[8] = fac*pti;\n", - " idm[9] = fac*pkj;\n", - " idm[10] = ph2o**2;\n", - " \n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o']\n", - " sym_list = symb;\n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def pl4T():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3 # 3 endmembers and 2 compositional variables\n", - "\n", - " W = [0]*3\n", - " v = [0]*3\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " IG[0] = 0.8;\n", - " IG[1] = 0.03;\n", - " \n", - " # Validity bounds (need as many slack variables and Lagrange multiplier as there is range bounds)\n", - " # Dim = n_emm - 1\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - " \n", - " Range[0] = [0,1]; # ca range\n", - " Range[1] = [0,1]; # k range\n", - "\n", - " \n", - " p[0] = sympify('1 - k - ca');\n", - " p[1] = sympify('ca');\n", - " p[2] = sympify('k');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 14.6 - 0.00935*T - 0.04*P;\n", - " W[1] = 24.1 - 0.00957*T + 0.338*P;\n", - " W[2] = 48.5 - 0.13*P;\n", - " v[0] = 0.674;\n", - " v[1] = 0.55;\n", - " v[2] = 1.0;\n", - "\n", - " # Site fractions\n", - " xNaA = sympify('1 - ca - k');\n", - " xCaA = sympify('ca');\n", - " xKA = sympify('k');\n", - " xAlTB = sympify('1/4 + 1/4*ca');\n", - " xSiTB = sympify('3/4 - 1/4*ca');\n", - "\n", - " sf = [xNaA, xCaA, xKA, xAlTB, xSiTB];\n", - "\n", - " xNaA = sympify('sf_L_0_R_');\n", - " xCaA = sympify('sf_L_1_R_');\n", - " xKA = sympify('sf_L_2_R_'); \n", - " xAlTB = sympify('sf_L_3_R_');\n", - " xSiTB = sympify('sf_L_4_R_'); \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4);\n", - " idm[1] = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2);\n", - " idm[2] = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4);\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['ca','k']\n", - " sym_list = symb;\n", - " \n", - " in_var = ['ca','k','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def ol():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # Q range\n", - "\n", - " p[0] = sympify('c');\n", - " p[1] = sympify('-q + x');\n", - " p[2] = sympify('1 - c - q - x + c*x');\n", - " p[3] = sympify('2*q + (-c)*x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 24.;\n", - " W[1] = 38.;\n", - " W[2] = 24.;\n", - " W[3] = 9.;\n", - " W[4] = 4.5;\n", - " W[5] = 4.5; \n", - " v = 0.\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 + q - x');\n", - " xFeM1 = sympify('-q + x');\n", - " xMgM2 = sympify('1 - c - q - x + c*x');\n", - " xFeM2 = sympify('q + x + (-c)*x');\n", - " xCaM2 = sympify('c');\n", - " \n", - " idm2[0] = xMgM1*xCaM2;\n", - " idm2[1] = xFeM1*xFeM2;\n", - " idm2[2] = xMgM1*xMgM2;\n", - " idm2[3] = xMgM1*xFeM2;\n", - " \n", - " sf = [xMgM1, xFeM1, xMgM2, xFeM2, xCaM2];\n", - " \n", - " xMgM1 = sympify('sf_L_0_R_');\n", - " xFeM1 = sympify('sf_L_1_R_');\n", - " xMgM2 = sympify('sf_L_2_R_');\n", - " xFeM2 = sympify('sf_L_3_R_');\n", - " xCaM2 = sympify('sf_L_4_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xMgM1*xCaM2;\n", - " idm[1] = xFeM1*xFeM2;\n", - " idm[2] = xMgM1*xMgM2;\n", - " idm[3] = xMgM1*xFeM2;\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " \n", - " symb = ['x','c','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','c','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - "\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def mu():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # n range\n", - " Range[4] = [0,1]; # c range\n", - "\n", - " \n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1. - x - y + x*y');\n", - " p[2] = sympify('x + (-x)*y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0. + 0.20*P;\n", - " W[1] = 0. + 0.20*P;\n", - " W[2] = 10.12 + 0.0034*T + 0.353*P;\n", - " W[3] = 35.0;\n", - " W[4] = 0.;\n", - " W[5] = 0.;\n", - " W[6] = 45.0 + 0.25*P;\n", - " W[7] = 50.0;\n", - " W[8] = 0.;\n", - " W[9] = 45.0 + 0.25*P;\n", - " W[10] = 50.0;\n", - " W[11] = 0.;\n", - " W[12] = 15.0;\n", - " W[13] = 30.0;\n", - " W[14] = 35.0;\n", - " v[0] = 0.63;\n", - " v[1] = 0.63;\n", - " v[2] = 0.63;\n", - " v[3] = 0.37;\n", - " v[4] = 0.63;\n", - " v[5] = 0.63;\n", - "\n", - " # Site fractions\n", - " xKA = sympify('1. - c - n');\n", - " xNaA = sympify('n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1. - x - y + x*y');\n", - " xFeM2A = sympify('x + (-x)*y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1. - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1. - 1./2.*c - 1./2.*y');\n", - " xAlT1 = sympify('1./2.*c + 1./2.*y'); \n", - " \n", - " sf = [xKA, xNaA, xCaA, xMgM2A, xFeM2A, xAlM2A, xAlM2B, xFe3M2B, xSiT1, xAlT1];\n", - "\n", - " xKA = sympify('sf_L_0_R_');\n", - " xNaA = sympify('sf_L_1_R_');\n", - " xCaA = sympify('sf_L_2_R_');\n", - " xMgM2A = sympify('sf_L_3_R_');\n", - " xFeM2A = sympify('sf_L_4_R_');\n", - " xAlM2A = sympify('sf_L_5_R_');\n", - " xAlM2B = sympify('sf_L_6_R_');\n", - " xFe3M2B = sympify('sf_L_7_R_');\n", - " xSiT1 = sympify('sf_L_8_R_');\n", - " xAlT1 = sympify('sf_L_9_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1;\n", - " idm[1] = xKA*xMgM2A*xAlM2B*(xSiT1**2);\n", - " idm[2] = xKA*xFeM2A*xAlM2B*(xSiT1**2);\n", - " idm[3] = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1;\n", - " idm[4] = xCaA*xAlM2A*xAlM2B*(xAlT1**2);\n", - " idm[5] = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1;\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " symb = ['x','y','f','n','c']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def bi():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # t range\n", - " Range[4] = [0,1]; # Q range\n", - " \n", - " p[0] = sympify('1.0 - f - t - x - y - 2.0/3.0*q + f*x + t*x + x*y');\n", - " p[1] = sympify('-1/3*q + x');\n", - " p[2] = sympify('q -f*x -t*x -x*y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('t');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12.;\n", - " W[1] = 4.;\n", - " W[2] = 10.;\n", - " W[3] = 30.;\n", - " W[4] = 8.;\n", - " W[5] = 8.;\n", - " W[6] = 5.;\n", - " W[7] = 32.;\n", - " W[8] = 13.6;\n", - " W[9] = 7.;\n", - " W[10] = 24.;\n", - " W[11] = 5.6;\n", - " W[12] = 40.0;\n", - " W[13] = 1.0;\n", - " W[14] = 40.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgM3 = sympify('1 - f - t - x - y - 2/3*q + f*x + t*x + x*y');\n", - " xFeM3 = sympify('x + 2/3*q + (-f)*x + (-t)*x + (-x)*y');\n", - " xFe3M3 = sympify('f');\n", - " xTiM3 = sympify('t');\n", - " xAlM3 = sympify('y');\n", - " xMgM12 = sympify('1 + 1/3*q - x');\n", - " xFeM12 = sympify('-1/3*q + x');\n", - " xSiT = sympify('1/2 - 1/2*f - 1/2*y');\n", - " xAlT = sympify('1/2 + 1/2*f + 1/2*y');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " sf = [xMgM3, xFeM3, xFe3M3, xTiM3, xAlM3, xMgM12, xFeM12, xSiT, xAlT, xOHV, xOV];\n", - " \n", - " xMgM3 = sympify('sf_L_0_R_');\n", - " xFeM3 = sympify('sf_L_1_R_');\n", - " xFe3M3 = sympify('sf_L_2_R_');\n", - " xTiM3 = sympify('sf_L_3_R_');\n", - " xAlM3 = sympify('sf_L_4_R_');\n", - " xMgM12 = sympify('sf_L_5_R_');\n", - " xFeM12 = sympify('sf_L_6_R_');\n", - " xSiT = sympify('sf_L_7_R_');\n", - " xAlT = sympify('sf_L_8_R_');\n", - " xOHV = sympify('sf_L_9_R_');\n", - " xOV = sympify('sf_L_10_R_'); \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2;\n", - " idm[1] = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2;\n", - " idm[2] = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2;\n", - " idm[3] = xAlM3*xMgM12**2*xAlT**2*xOHV**2;\n", - " idm[4] = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2;\n", - " idm[5] = xFe3M3*xMgM12**2*xAlT**2*xOHV**2;\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " \n", - " symb = ['x','y','f','t','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','f','t','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def g():\n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # cr range\n", - " Range[4] = [0,1]; # t range\n", - "\n", - " p[0] = sympify('1 - c - cr - x - 4*t + c*x');\n", - " p[1] = sympify('x + (-c)*x');\n", - " p[2] = sympify('c - f');\n", - " p[3] = sympify('f');\n", - " p[4] = sympify('cr');\n", - " p[5] = sympify('4*t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 4.0 + 0.10*P;\n", - " W[1] = 45.4 - 0.010*T + 0.04*P;\n", - " W[2] = 107.0 - 0.010*T - 0.036*P;\n", - " W[3] = 2.0;\n", - " W[4] = 0;\n", - " W[5] = 17.0 - 0.010*T + 0.10*P;\n", - " W[6] = 65.0 - 0.010*T + 0.039*P;\n", - " W[7] = 6.0 + 0.01*P;\n", - " W[8] = 0;\n", - " W[9] = 2.0;\n", - " W[10] = 1.0 - 0.010*T + 0.18*P;\n", - " W[11] = 0;\n", - " W[12] = 63.0 - 0.010*T + 0.10*P;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 2.50;\n", - " v[3] = 2.50;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - c - x + c*x');\n", - " xFeM1 = sympify('x + (-c)*x');\n", - " xCaM1 = sympify('c');\n", - " xAlM2 = sympify('1 - cr - f - 2*t');\n", - " xCrM2 = sympify('cr');\n", - " xFe3M2 = sympify('f');\n", - " xMgM2 = sympify('t');\n", - " xTiM2 = sympify('t');\n", - "\n", - " sf = [xMgM1, xFeM1, xCaM1, xAlM2, xCrM2, xFe3M2, xMgM2, xTiM2]; \n", - " \n", - " xMgM1 = sympify('sf_L_0_R_');\n", - " xFeM1 = sympify('sf_L_1_R_');\n", - " xCaM1 = sympify('sf_L_2_R_');\n", - " xAlM2 = sympify('sf_L_3_R_');\n", - " xCrM2 = sympify('sf_L_4_R_');\n", - " xFe3M2 = sympify('sf_L_5_R_');\n", - " xMgM2 = sympify('sf_L_6_R_');\n", - " xTiM2 = sympify('sf_L_7_R_');\n", - " p1 = sympify('sf_L_8_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xMgM1**3*xAlM2**2;\n", - " idm[1] = xFeM1**3*xAlM2**2;\n", - " idm[2] = xCaM1**3*xAlM2**2;\n", - " idm[3] = xCaM1**3*xFe3M2**2;\n", - " idm[4] = xMgM1**3*xCrM2**2;\n", - " idm[5] = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2);\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " symb = ['x','c','f','cr','t']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','cr','f','c','t','log'] \n", - " out_var = ['x[0]','x[3]','x[2]','x[1]','x[4]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def ep():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # f range\n", - " Range[1] = [0,0.5]; # Q range\n", - "\n", - " p[0] = sympify('1 - f - q');\n", - " p[1] = sympify('2*q');\n", - " p[2] = sympify('f - q');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 1.;\n", - " W[1] = 3.;\n", - " W[2] = 1.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeM1 = sympify('f - q');\n", - " xAlM1 = sympify('1 - f + q');\n", - " xFeM3 = sympify('f + q');\n", - " xAlM3 = sympify('1 - f - q');\n", - "\n", - " \n", - " sf = [xFeM1, xAlM1, xFeM3, xAlM3];\n", - "\n", - " xFeM1 = sympify('sf_L_0_R_');\n", - " xAlM1 = sympify('sf_L_1_R_');\n", - " xFeM3 = sympify('sf_L_2_R_');\n", - " xAlM3 = sympify('sf_L_3_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xAlM1*xAlM3;\n", - " idm[1] = xAlM1*xFeM3;\n", - " idm[2] = xFeM1*xFeM3;\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " \n", - " symb = ['f','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['f','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def cd():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # h range\n", - "\n", - " \n", - " p[0] = sympify('1 - h - x');\n", - " p[1] = sympify('x');\n", - " p[2] = sympify('h');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 6.;\n", - " W[1] = 0.;\n", - " W[2] = 0.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeX = sympify('x');\n", - " xMgX = sympify('1 - x');\n", - " xH2OH = sympify('h');\n", - " xvH = sympify('1 - h');\n", - "\n", - " sf = [xFeX, xMgX, xH2OH, xvH];\n", - "\n", - " xFeX = sympify('sf_L_0_R_');\n", - " xMgX = sympify('sf_L_1_R_');\n", - " xH2OH = sympify('sf_L_2_R_');\n", - " xvH = sympify('sf_L_3_R_'); \n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = xMgX**2*xvH;\n", - " idm[1] = xFeX**2*xvH;\n", - " idm[2] = xMgX**2*xH2OH;\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['x','h']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','h','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def opx():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 9\n", - " idm2 = []\n", - "\n", - " W = [0]*36\n", - " v = [0]*9\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [-1,1]; # Q range\n", - " Range[4] = [0,1]; # f range\n", - " Range[5] = [0,1]; # t range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # j range\n", - " \n", - " p[0] = sympify('1 - c - j + q - x - y + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " p[1] = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-2*q + 2*j*q + (-2*q)*t + (-c)*x + (-t)*x + 2*q*y + x*y');\n", - " p[3] = sympify('c');\n", - " p[4] = sympify('-cr - f + y - 2*t');\n", - " p[5] = sympify('cr');\n", - " p[6] = sympify('2*t');\n", - " p[7] = sympify('f');\n", - " p[8] = sympify('j');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 7.0;\n", - " W[1] = 4.0;\n", - " W[2] = 29.4;\n", - " W[3] = 12.5 - 0.04*P;\n", - " W[4] = 8.0;\n", - " W[5] = 6.0;\n", - " W[6] = 8.0;\n", - " W[7] = 35.0;\n", - " W[8] = 4.0;\n", - " W[9] = 21.5 + 0.08*P;\n", - " W[10] = 11.0 - 0.15*P;\n", - " W[11] = 10.0;\n", - " W[12] = 7.0;\n", - " W[13] = 10.0;\n", - " W[14] = 35.0;\n", - " W[15] = 18.0 + 0.08*P;\n", - " W[16] = 15.0 - 0.15*P;\n", - " W[17] = 12.0;\n", - " W[18] = 8.0;\n", - " W[19] = 12.0;\n", - " W[20] = 35.0;\n", - " W[21] = 75.5 - 0.84*P;\n", - " W[22] = 20.0;\n", - " W[23] = 40.0;\n", - " W[24] = 20.0;\n", - " W[25] = 35.0;\n", - " W[26] = 2.0;\n", - " W[27] = 10.0;\n", - " W[28] = 2.0;\n", - " W[29] = 7.0;\n", - " W[30] = 6.0;\n", - " W[31] = 2.0;\n", - " W[32] = -11.0;\n", - " W[33] = 6.0;\n", - " W[34] = 20.0;\n", - " W[35] = -11.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 1.00;\n", - " v[3] = 1.20;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - j - q + t - x - y + j*q + (-q)*t + j*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + j + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('1 - c - j + q - x + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " xFeM2 = sympify('-q + x + j*q + (-q)*t + (-c)*x + (-j)*x + q*y');\n", - " xCaM2 = sympify('c');\n", - " xNaM2 = sympify('j');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xSiT, xAlT];\n", - "\n", - " xMgM1 = sympify('sf_L_0_R_');\n", - " xFeM1 = sympify('sf_L_1_R_');\n", - " xAlM1 = sympify('sf_L_2_R_');\n", - " xFe3M1 = sympify('sf_L_3_R_');\n", - " xCrM1 = sympify('sf_L_4_R_');\n", - " xTiM1 = sympify('sf_L_5_R_');\n", - " xMgM2 = sympify('sf_L_6_R_');\n", - " xFeM2 = sympify('sf_L_7_R_');\n", - " xCaM2 = sympify('sf_L_8_R_');\n", - " xNaM2 = sympify('sf_L_9_R_');\n", - " xSiT = sympify('sf_L_10_R_');\n", - " xAlT = sympify('sf_L_11_R_');\n", - " p1 = sympify('sf_L_12_R_');\n", - " p5 = sympify('sf_L_13_R_');\n", - " # Ideal mixing parameters\n", - " idm[0] = xMgM1*xMgM2*xSiT**(1/2);\n", - " idm[1] = xFeM1*xFeM2*xSiT**(1/2);\n", - " idm[2] = xMgM1*xFeM2*xSiT**(1/2);\n", - " idm[3] = xMgM1*xCaM2*xSiT**(1/2);\n", - " idm[4] = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[5] = 1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[6] = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[7] = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[8] = xAlM1*xNaM2*xSiT**(1/2);\n", - " \n", - " idm2[0] = xMgM1*xMgM2*xSiT**(1/2)/p[0];\n", - " idm2[1] = xFeM1*xFeM2*xSiT**(1/2)/p[1];\n", - " idm2[2] = xMgM1*xFeM2*xSiT**(1/2)/p[2];\n", - " idm2[3] = xMgM1*xCaM2*xSiT**(1/2)/p[3];\n", - " idm2[4] = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)/p[4];\n", - " idm2[5] = 1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)/p[5];\n", - " idm2[6] = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4)/p[6];\n", - " idm2[7] = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4)/p[7];\n", - " idm2[8] = xAlM1*xNaM2*xSiT**(1/2)/p[8];\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " \n", - " in_var = ['x','y','cr','q','f','t','c','j','log'] \n", - " out_var = ['x[0]','x[1]','x[6]','x[3]','x[4]','x[5]','x[2]','x[7]','ln']\n", - " \n", - " symb = ['x','y','c','q','f','t','cr','j']\n", - " sym_list = symb\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def cpx():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 10\n", - "\n", - " W = [0]*45\n", - " v = [0]*10\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - "# Validity bounds\n", - " Range = [[0]*2]*(n_em); # declare range\n", - " \n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # o range\n", - " Range[3] = [-1,1]; # n range\n", - " Range[4] = [0,1]; # Q range\n", - " Range[5] = [0,1]; # f range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [0,1]; # k range\n", - " \n", - " p[0] = sympify('1 - k - n - o - y');\n", - " p[1] = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-cr - f + y - 2*t');\n", - " p[3] = sympify('cr');\n", - " p[4] = sympify('f');\n", - " p[5] = sympify('2*t');\n", - " p[6] = sympify('n');\n", - " p[7] = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " p[8] = sympify('-x - 2*q + 2*k*q + 2*n*q + (-2*q)*t + k*x + n*x + o*x + (-t)*x + 2*q*y + x*y');\n", - " p[9] = sympify('k');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 25.8;\n", - " W[1] = 13.0 - 0.06*P;\n", - " W[2] = 8.0;\n", - " W[3] = 8.0;\n", - " W[4] = 8.0;\n", - " W[5] = 26.0;\n", - " W[6] = 29.8;\n", - " W[7] = 20.6;\n", - " W[8] = 26.0;\n", - " \n", - " W[9] = 25.0 - 0.10*P;\n", - " W[10] = 38.3;\n", - " W[11] = 43.3;\n", - " W[12] = 24.0;\n", - " W[13] = 24.0;\n", - " W[14] = 2.3;\n", - " W[15] = 3.5;\n", - " W[16] = 24.0;\n", - " \n", - " W[17] = 2.0;\n", - " W[18] = 2.0;\n", - " W[19] = 6.0;\n", - " W[20] = 6.0;\n", - " W[21] = 45.2 - 0.35*P;\n", - " W[22] = 27.0 - 0.10*P;\n", - " W[23] = 6.0;\n", - " \n", - " W[24] = 2.0;\n", - " W[25] = 6.0;\n", - " W[26] = 3.0;\n", - " W[27] = 52.3;\n", - " W[28] = 40.3;\n", - " W[29] = 3.0;\n", - " \n", - " W[30] = 6.0;\n", - " W[31] = 3.0;\n", - " W[32] = 57.3;\n", - " W[33] = 45.3;\n", - " W[34] = 3.0;\n", - " \n", - " W[35] = 16.0;\n", - " W[36] = 24.0;\n", - " W[37] = 22.0;\n", - " W[38] = 16.0;\n", - " \n", - " W[39] = 40.0;\n", - " W[40] = 40.0;\n", - " W[41] = 28.0;\n", - " \n", - " W[42] = 4.0;\n", - " W[43] = 40.0;\n", - " W[44] = 40.0;\n", - " v[0] = 1.20;\n", - " v[1] = 1.00;\n", - " v[2] = 1.90;\n", - " v[3] = 1.90;\n", - " v[4] = 1.90;\n", - " v[5] = 1.90;\n", - " v[6] = 1.20;\n", - " v[7] = 1.00;\n", - " v[8] = 1.00;\n", - " v[9] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - k - n - q + t - x - y + k*q + n*q + (-q)*t + k*x + n*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + k + n + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " xFeM2 = sympify('-q + k*q + n*q + (-q)*t + o*x + q*y');\n", - " xCaM2 = sympify('1 - k - n - o');\n", - " xNaM2 = sympify('n');\n", - " xKM2 = sympify('k');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xKM2, xSiT, xAlT];\n", - " \n", - " xMgM1 = sympify('sf_L_0_R_');\n", - " xFeM1 = sympify('sf_L_1_R_');\n", - " xAlM1 = sympify('sf_L_2_R_');\n", - " xFe3M1 = sympify('sf_L_3_R_');\n", - " xCrM1 = sympify('sf_L_4_R_');\n", - " xTiM1 = sympify('sf_L_5_R_');\n", - " xMgM2 = sympify('sf_L_6_R_');\n", - " xFeM2 = sympify('sf_L_7_R_');\n", - " xCaM2 = sympify('sf_L_8_R_');\n", - " xNaM2 = sympify('sf_L_9_R_');\n", - " xKM2 = sympify('sf_L_10_R_');\n", - " xSiT = sympify('sf_L_11_R_');\n", - " xAlT = sympify('sf_L_12_R_');\n", - " p3 = sympify('sf_L_13_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xMgM1*xCaM2*xSiT**(1/2);\n", - " idm[1] = xFeM1*xFeM2*xSiT**(1/2);\n", - " idm[2] = 1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[3] = 1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[4] = 1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[5] = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[6] = xAlM1*xNaM2*xSiT**(1/2);\n", - " idm[7] = xMgM1*xMgM2*xSiT**(1/2);\n", - " idm[8] = xMgM1*xFeM2*xSiT**(1/2);\n", - " idm[9]= xAlM1*xKM2*xSiT**(1/2);\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - "\n", - " symb = ['x','y','o','n','q','f','cr','t','k']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','o','n','q','f','cr','t','k','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','ln']\n", - " \n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def hb():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps_hb = symbols('eps')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " v = [0]*11\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # z range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [0,1]; # a range\n", - " Range[4] = [0,1]; # k range\n", - " Range[5] = [0,1]; # c range\n", - " Range[6] = [0,1]; # f range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [-1,1]; # Q1 range\n", - " Range[9] = [-1,1]; # Q2 range\n", - "\n", - " \n", - " p[0] = sympify('-1/2*a + c - f - t - y + z');\n", - " p[1] = sympify('-1/2*a + f + y - z');\n", - " p[2] = sympify('a + (-a)*k');\n", - " p[3] = sympify('-f + z');\n", - " p[4] = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z');\n", - " p[5] = sympify('x - 2*Q2 - 5/2*Q1 + 2*f*Q2 + 2*Q2*t + c*x + (-f)*x + (-t)*x + 2*Q2*y + (-x)*y + x*z');\n", - " p[6] = sympify('Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " p[7] = sympify('2*Q2 + 3/2*Q1 + (-2*f)*Q2 + (-2*Q2)*t + (-c)*x + f*x + t*x + (-2*Q2)*y + x*y + (-x)*z');\n", - " p[8] = sympify('f');\n", - " p[9] = sympify('a*k');\n", - " p[10] = sympify('t'); \n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 20.0;\n", - " W[1] = 25.0;\n", - " W[2] = 65.0;\n", - " W[3] = 45.0;\n", - " W[4] = 75.0;\n", - " W[5] = 57.0;\n", - " W[6] = 63.0;\n", - " W[7] = 52.0;\n", - " W[8] = 30.0;\n", - " W[9] = 85.0;\n", - " W[10] = -40.0;\n", - " W[11] = 25.0;\n", - " W[12] = 70.0;\n", - " W[13] = 80.0;\n", - " W[14] = 70.0;\n", - " W[15] = 72.5;\n", - " W[16] = 20.0;\n", - " W[17] = -40.0;\n", - " W[18] = 35.0;\n", - " W[19] = 50.0;\n", - " W[20] = 90.0;\n", - " W[21] = 106.7;\n", - " W[22] = 94.8;\n", - " W[23] = 94.8;\n", - " W[24] = 40.0;\n", - " W[25] = 8.0;\n", - " W[26] = 15.0;\n", - " W[27] = 100.0;\n", - " W[28] = 113.5;\n", - " W[29] = 100.0;\n", - " W[30] = 111.2;\n", - " W[31] = 0.0;\n", - " W[32] = 54.0;\n", - " W[33] = 75.0;\n", - " W[34] = 33.0;\n", - " W[35] = 18.0;\n", - " W[36] = 23.0;\n", - " W[37] = 80.0;\n", - " W[38] = 87.0;\n", - " W[39] = 100.0;\n", - " W[40] = 12.0;\n", - " W[41] = 8.0;\n", - " W[42] = 91.0;\n", - " W[43] = 96.0;\n", - " W[44] = 65.0;\n", - " W[45] = 20.0;\n", - " W[46] = 80.0;\n", - " W[47] = 94.0;\n", - " W[48] = 95.0;\n", - " W[49] = 90.0;\n", - " W[50] = 94.0;\n", - " W[51] = 95.0;\n", - " W[52] = 50.0;\n", - " W[53] = 50.0;\n", - " W[54] = 35.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.50;\n", - " v[2] = 1.70;\n", - " v[3] = 0.80;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 0.80;\n", - " v[9] = 1.70;\n", - " v[10] = 1.50;\n", - "\n", - " # Site fractions\n", - " xvA = sympify('1 - a');\n", - " xNaA = sympify('a + (-a)*k');\n", - " xKA = sympify('a*k');\n", - " xMgM13 = sympify('1 + Q1 - x');\n", - " xFeM13 = sympify('-Q1 + x');\n", - " xMgM2 = sympify('1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y');\n", - " xFeM2 = sympify('-Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y');\n", - " xAlM2 = sympify('y');\n", - " xFe3M2 = sympify('f');\n", - " xTiM2 = sympify('t');\n", - " xCaM4 = sympify('c');\n", - " xMgM4 = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2 *t + c*x + Q2*y + x*z');\n", - " xFeM4 = sympify('Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " xNaM4 = sympify('z');\n", - " xSiT1 = sympify('1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a');\n", - " xAlT1 = sympify('1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " # Ideal mixing parameters\n", - " idm2[0] = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2;\n", - " idm2[1] = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm2[2] = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm2[3] = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2;\n", - " idm2[4] = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2;\n", - " idm2[5] = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm2[6] = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm2[7] = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm2[8] = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2;\n", - " idm2[9] = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm2[10] = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2;\n", - "\n", - " sf = [xvA, xNaA, xKA, xMgM13, xFeM13, xMgM2, xFeM2, xAlM2, xFe3M2, xTiM2, xCaM4, xMgM4, xFeM4, xNaM4, xSiT1, xAlT1, xOHV, xOV];\n", - "\n", - " xvA = sympify('sf_L_0_R_');\n", - " xNaA = sympify('sf_L_1_R_');\n", - " xKA = sympify('sf_L_2_R_');\n", - " xMgM13 = sympify('sf_L_3_R_');\n", - " xFeM13 = sympify('sf_L_4_R_');\n", - " xMgM2 = sympify('sf_L_5_R_');\n", - " xFeM2 = sympify('sf_L_6_R_');\n", - " xAlM2 = sympify('sf_L_7_R_');\n", - " xFe3M2 = sympify('sf_L_8_R_');\n", - " xTiM2 = sympify('sf_L_9_R_');\n", - " xCaM4 = sympify('sf_L_10_R_');\n", - " xMgM4 = sympify('sf_L_11_R_');\n", - " xFeM4 = sympify('sf_L_12_R_');\n", - " xNaM4 = sympify('sf_L_13_R_');\n", - " xSiT1 = sympify('sf_L_14_R_');\n", - " xAlT1 = sympify('sf_L_15_R_');\n", - " xOHV = sympify('sf_L_16_R_');\n", - " xOV = sympify('sf_L_17_R_'); \n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2;\n", - " idm[1] = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm[2] = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm[3] = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2;\n", - " idm[4] = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2;\n", - " idm[5] = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm[6] = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm[7] = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm[8] = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2;\n", - " idm[9] = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm[10] = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2;\n", - "\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - " \n", - " symb = ['x','y','z','a','k','c','f','t','Q1','Q2']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','z','a','k','c','f','t','Q1','Q2','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','ln']\n", - " \n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def ilm():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = ['']*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " p[0] = sympify('q');\n", - " p[1] = sympify('x - q');\n", - " p[2] = sympify('1 - x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 15.6;\n", - " W[1] = 26.6;\n", - " W[2] = 11.0; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFe2A = sympify('1/2*x + 1/2*q');\n", - " xTiA = sympify('1/2*x - 1/2*q');\n", - " xFe3A = sympify('1 - x');\n", - " xFe2B = sympify('1/2*x - 1/2*q');\n", - " xTiB = sympify('1/2*x + 1/2*q');\n", - " xFe3B = sympify('1 - x');\n", - "\n", - " sf = [xFe2A, xTiA, xFe3A, xFe2B, xTiB, xFe3B];\n", - "\n", - " xFe2A = sympify('sf_L_0_R_');\n", - " xTiA = sympify('sf_L_1_R_');\n", - " xFe3A = sympify('sf_L_2_R_');\n", - " xFe2B = sympify('sf_L_3_R_');\n", - " xTiB = sympify('sf_L_4_R_');\n", - " xFe3B = sympify('sf_L_5_R_'); \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xFe2A*xTiB;\n", - " idm[1] = 4.*xFe2A**(0.5)*xTiA**(0.5)*xFe2B**(0.5)*xTiB**(0.5);\n", - " idm[2] = xFe3A*xFe3B;\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['x','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def ilm_TJBH_2019():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " p[0] = sympify('q');\n", - " p[1] = sympify('i - q');\n", - " p[2] = sympify('1 - i');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 7.05;\n", - " W[1] = 14.3;\n", - " W[2] = 7.25; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeA = sympify('1/2*i + 1/2*q');\n", - " xTiA = sympify('1/2*i - 1/2*q');\n", - " xFe3A = sympify('1 - i');\n", - " xFeB = sympify('1/2*i - 1/2*q');\n", - " xTiB = sympify('1/2*i + 1/2*q');\n", - " xFe3B = sympify('1 - i');\n", - "\n", - " sf = [xFeA, xTiA, xFe3A, xFeB, xTiB, xFe3B];\n", - "\n", - " xFeA = sympify('sf_L_0_R_');\n", - " xTiA = sympify('sf_L_1_R_');\n", - " xFe3A = sympify('sf_L_2_R_');\n", - " xFeB = sympify('sf_L_3_R_');\n", - " xTiB = sympify('sf_L_4_R_');\n", - " xFe3B = sympify('sf_L_5_R_'); \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xFeA**(0.5)*xTiB**(0.5);\n", - " idm[1] = 2.*xFeA**(0.25)*xTiA**(0.25)*xFeB**(0.25)*xTiB**(0.25);\n", - " idm[2] = xFe3A**(0.5)*xFe3B**(0.5);\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['i','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['i','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def spn():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " \n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2.]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [-1,1]; # t range\n", - " Range[4] = [0,1]; # Q1 range\n", - " Range[5] = [0,1]; # Q2 range\n", - " Range[6] = [0,1]; # Q3 range\n", - "\n", - " p[0] = sympify('1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x');\n", - " p[1] = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x');\n", - " p[2] = sympify('1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y');\n", - " p[3] = sympify('-2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y');\n", - " p[4] = sympify('1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y');\n", - " p[5] = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " p[6] = sympify('c');\n", - " p[7] = sympify('t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = -8.2;\n", - " W[1] = 3.5;\n", - " W[2] = -13.0;\n", - " W[3] = 43.2;\n", - " W[4] = 49.1;\n", - " W[5] = -5.0;\n", - " W[6] = 22.5;\n", - " W[7] = 4.4;\n", - " W[8] = -6.0;\n", - " W[9] = 36.8;\n", - " W[10] = 20.0;\n", - " W[11] = 14.0;\n", - " W[12] = 21.5;\n", - " W[13] = -8.2;\n", - " W[14] = 18.1;\n", - " W[15] = 49.0;\n", - " W[16] = -19.0;\n", - " W[17] = 35.1;\n", - " W[18] = -4.0;\n", - " W[19] = 7.6;\n", - " W[20] = -11.0;\n", - " W[21] = 9.0;\n", - " W[22] = 18.1;\n", - " W[23] = 11.9;\n", - " W[24] = 62.2;\n", - " W[25] = -6.4;\n", - " W[26] = 24.3;\n", - " W[27] = 60.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgT = sympify('1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x');\n", - " xFeT = sympify('1/3*x + 2/3*Q2 + 1/3*t*x');\n", - " xAlT = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y');\n", - " xFe3T = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xMgM = sympify('1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x');\n", - " xFeM = sympify('-1/3*Q2 + 1/3*x + 1/3*t*x');\n", - " xAlM = sympify('2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y');\n", - " xFe3M = sympify('-1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xCrM = sympify('c');\n", - " xTiM = sympify('1/2*t');\n", - "\n", - " sf = [xMgT, xFeT, xAlT, xFe3T, xMgM, xFeM, xAlM, xFe3M, xCrM, xTiM];\n", - "\n", - " xMgT = sympify('sf_L_0_R_');\n", - " xFeT = sympify('sf_L_1_R_');\n", - " xAlT = sympify('sf_L_2_R_');\n", - " xFe3T = sympify('sf_L_3_R_');\n", - " xMgM = sympify('sf_L_4_R_');\n", - " xFeM = sympify('sf_L_5_R_');\n", - " xAlM = sympify('sf_L_6_R_');\n", - " xFe3M = sympify('sf_L_7_R_');\n", - " xCrM = sympify('sf_L_8_R_');\n", - " xTiM = sympify('sf_L_9_R_');\n", - " p1 = sympify('sf_L_10_R_');\n", - " \n", - " idm[0] = xMgT*xAlM;\n", - " idm[1] = 2*xAlT*xMgM**(.5)*xAlM**(.5);\n", - " idm[2] = xFeT*xAlM;\n", - " idm[3] = 2*xAlT*xFeM**(.5)*xAlM**(.5);\n", - " idm[4] = xFeT*xFe3M;\n", - " idm[5] = 2*xFe3T*xFeM**(.5)*xFe3M**(.5);\n", - " idm[6] = xMgT*xCrM;\n", - " idm[7] = 2*xMgT*xMgM**(.5)*xTiM**(.5);\n", - " \n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - "\n", - "\n", - "# x, y, c, t, Q1, Q2, Q = sympy.symbols('x y c t Q1 Q2 Q3', positive = True, real = True)\n", - " symb = ['x','y','c','t','Q1','Q2','Q3']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','c','t','Q1','Q2','Q3','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# CHOOSE PHASE\n", - "# bi g ep pl4T mu ol cd opx cpx spn hb liq fl ilm ilm_TJBH_2019\n", - "ss = 'spn'\n", - "# output\n", - " \n", - "name = ss+'()'\n", - "sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var = eval(name)\n", - "\n", - "calc_hes = 0;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 0, - 16 - ] - }, - "outputs": [], - "source": [ - "# CALCULATE f0, jac and Hessian\n", - "R = sympify(\"R\");\n", - "T = sympify(\"T\");\n", - "eps = sympify(\"eps\");\n", - "\n", - "phi_p = np.identity(n_em);\n", - "mu_Gex = [0]*n_em;\n", - "mat_muMix = [0]*n_em;\n", - "mu_Total = [0]*n_em;\n", - "mat_phi = [0]*n_em;\n", - "Gsol = 0;\n", - "total_chem_comp = 0;\n", - "\n", - "#declare mu0[ii] and p[ii] again here\n", - "muzx = [0]*n_em\n", - "px = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " px[ii] = sympify('p'+str(ii))\n", - " muzx[ii] = sympify('muz'+str(ii))\n", - "\n", - "if symmetry == 0:\n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - " \n", - " # Second step \n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " sum_v = sum(np.multiply(p,v)) \n", - " mat_phi = np.multiply(p,v)/(sum_v)\n", - " mat_phix= mat_phi\n", - "\n", - " mat_phi = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " mat_phi[ii] = sympify('mat_phi'+str(ii))\n", - "\n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - mat_phi[jj])*(phi_p[ii][kk]-mat_phi[kk])*(W[it]*2*v[ii]/(v[jj]+v[kk]) );\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = mu; \n", - " Gsol = Gsol + px[ii]*muzx[ii];\n", - "\n", - "if symmetry == 1:\n", - " mat_phix = []\n", - " \n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - "\n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " \n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - p[jj])*(phi_p[ii][kk]-p[kk])*W[it];\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = mu; \n", - " Gsol = Gsol + px[ii]*muzx[ii];\n", - " \n", - "mx = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " mx[ii] = sympify('idm'+str(ii))\n", - " \n", - "mu_Gexx = [0]*n_em \n", - "for ii in range(0,n_em):\n", - " mu_Gexx[ii] = sympify('mu_Gex'+str(ii))\n", - " \n", - "muz = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " muz[ii] = (gbase[ii] + mu_Gexx[ii] + R*T*ln(mx[ii]))\n", - "\n", - "f0 = 0 \n", - "for ii in range(0,len(gbase)):\n", - " f0 = f0 + (sympify('muz'+str(ii)))*px[ii]\n", - "\n", - "# Site fraction \n", - "sf_size = len(sf)\n", - "sf0 = [0]*sf_size\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " sf0[oo] = -1.0*sf[oo] \n", - "\n", - "sym_list_size = len(sym_list)\n", - "ineq_sf = [['' for xx in range(sym_list_size)] for xx in range(sf_size)]\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " for pi,jj in enumerate(sym_list):\n", - " ineq_sf[oo][pi] = diff(ii,jj); \n", - " ineq_sf[oo][pi] *= -1.0;\n", - "\n", - "# IDM ineq\n", - "idm_size = len(idm)\n", - "sym_list_size = len(sym_list)\n", - "ineq_idm = [['' for xx in range(sym_list_size)] for xx in range(idm_size)]\n", - "\n", - "for oo,ii in enumerate(idm):\n", - " for pi,jj in enumerate(sym_list):\n", - " ineq_idm[oo][pi]= diff(ii,jj)*1.0;\n", - " \n", - "# turn rational and int to float\n", - "for i,b in enumerate(idm):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " idm[i] = idm[i].subs(a, float(a))\n", - " \n", - "for i,b in enumerate(pfrac):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " pfrac[i] = pfrac[i].subs(a, float(a))\n", - "\n", - "# for i,b in enumerate(dp_dx):\n", - "# for j,c in enumerate(b):\n", - "# for a in preorder_traversal(c):\n", - "# if isinstance(a, Rational):\n", - "# dp_dx[i][j] = dp_dx[i][j].subs(a, float(a))\n", - "\n", - "for i,b in enumerate(sf):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf[i] = sf[i].subs(a, float(a))\n", - " \n", - "for i,b in enumerate(sf0):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf0[i] = sf0[i].subs(a, float(a)) \n", - " \n", - "for i,b in enumerate(ineq_sf):\n", - " for j,c in enumerate(b):\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " ineq_sf[i][j] = ineq_sf[i][j].subs(a, float(a))\n", - " \n", - "for ii, val in enumerate(ineq_sf):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = str(val0)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " ineq_sf[ii][jj] = t0\n", - "\n", - "for ii, val in enumerate(sf0): \n", - " t0 = str(val)\n", - "\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - " sf0[ii] = t0 \n", - " \n", - "idm_p = [0]*n_em\n", - "for jj in range(0,n_em):\n", - " idm_p[jj] = -1.0*(idm[jj]/pfrac[jj])\n", - " \n", - "for ii, val in enumerate(idm_p): \n", - " t0 = str(val)\n", - "\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - " idm_p[ii] = str(t0)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "scrolled": true - }, - "outputs": [], - "source": [ - "#print vectorized non linear constraints (sf)\n", - "if 0==0:\n", - " \n", - " op = ''\n", - " os = ' '\n", - " \n", - " op += 'void '+ss+'_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){\\n'\n", - " for ii, val0 in enumerate(ineq_sf):\n", - "# op += os+'double c'+ str(ii)+'(unsigned n, const double *x, double *grad, void *data){\\n' \n", - " op += os+'result['+str(ii)+'] = ( eps_sf + ' + str(sf0[ii])+');\\n' \n", - " op += '\\n' \n", - " op += os+'if (grad) {\\n' \n", - " n = 0;\n", - " for ii, val0 in enumerate(ineq_sf):\n", - " for jj, val1 in enumerate(val0):\n", - " op += os+os+'grad['+str(n)+'] = ' + str((val1)) + ';\\n' \n", - " n += 1\n", - " op += os+'}\\n' \n", - " \n", - " op += '\\n' \n", - " op += os+'return;\\n' \n", - " op += '};\\n' \n", - " op += '\\n' \n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# site fractions\n", - "if 0==0:\n", - " pout = sf\n", - "\n", - " for ii, val in enumerate(sf):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - "\n", - " for i,val in enumerate(pout):\n", - " op += os+'sf['+str(i)+'] = '+((pout[i]))+';\\n' \n", - "\n", - "print(op)\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 1 - ] - }, - "outputs": [], - "source": [ - "# dp dx\n", - "if 0==0:\n", - "\n", - " pout = (dp_dx)\n", - " for ii, val in enumerate(dp_dx):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = (str((val0)))\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii][jj] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += 'void dpdx_'+ss+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double **dp_dx = d->dp_dx;\\n\\n'\n", - "\n", - " for i,val in enumerate(pout):\n", - " for j,val2 in enumerate(val):\n", - " op += os+'dp_dx['+str(i)+']['+str(j)+'] = '+((pout[i][j]))+'; ' \n", - " op += os+'\\n'\n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 1 - ] - }, - "outputs": [], - "source": [ - "# endmember fractions (p)\n", - "if 0==0:\n", - " pout = p\n", - "\n", - " for ii, val in enumerate(pfrac):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += 'void px_'+ss+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double *p = d->p;;\\n'\n", - " \n", - " for i,val in enumerate(pfrac):\n", - " op += os+' p['+str(i)+'] = '+((pout[i]))+';\\n' \n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 1 - ], - "scrolled": false - }, - "outputs": [], - "source": [ - "# other objective analytical formulation\n", - "if 0==0:\n", - " # PRINT OUT THE RESULTS FOR PYTHON\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += 'SS_ref XI_SS_'+ss+'_function(SS_ref SS_ref_db, double *bulk_rock, double P, double T, double obj_res, double ineq_res, int solver, double eps_bnds){\\n' \n", - " op += os+'\\n' \n", - " op += os+'/* OBJECTIVE FUNCTION AND GRADIENT DEFINITION */\\n'\n", - " op += os+'double obj(unsigned n, const double *x, double *grad, void *SS_ref_db) {\\n' \n", - " op += os+'\\n' \n", - " op += os+' SS_ref *d = (SS_ref *) SS_ref_db;\\n\\n'\n", - " op += os+' int n_em = d->n_em;\\n'\n", - " op += os+' double P = d->P;\\n'\n", - " op += os+' double T = d->T;\\n'\n", - " op += os+' double R = d->R;\\n\\n'\n", - "\n", - " for ii in range(0,len(sym_list)):\n", - " sym = str(sym_list[ii])\n", - " if sym == 'x':\n", - " sym += '1'\n", - " if sym == 'n':\n", - " sym += '1'\n", - " op += os+' double '+sym+' = x['+str(ii)+'];\\n'\n", - " op += os+'\\n'\n", - "\n", - " op += os+' double *gb = d->gb_lvl;\\n' \n", - " op += os+' double *p = d->p;\\n'\n", - " op += os+' double *mat_phi= d->mat_phi;\\n'\n", - " op += os+' double *mu_Gex = d->mu_Gex;\\n'\n", - " op += os+' double *idm = d->idm;\\n'\n", - " op += os+' double *sf = d->sf;\\n'\n", - " op += os+' double *mu = d->mu;\\n'\n", - " op += os+' double *dfx = d->dfx;\\n'\n", - " op += os+' double **dp_dx = d->dp_dx;\\n\\n'\n", - "\n", - " for i,val in enumerate(pfrac):\n", - " op += os+' p['+str(i)+'] = '+digit2index((pfrac[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " if any(mat_phix):\n", - " for i,val in enumerate(mat_phix):\n", - " op += os+' mat_phi['+str(i)+'] = '+digit2index((mat_phix[i]))+';\\n' \n", - " op += os+'\\n' \n", - "\n", - " for i,val in enumerate(mu_Gex):\n", - " op += os+' mu_Gex['+str(i)+'] = '+digit2index((mu_Gex[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - "# for i,val in enumerate(sf):\n", - "# op += os+' sf['+str(i)+'] = '+digit2index(ccode(sf[i]))+';\\n' \n", - "# op += os+'\\n'\n", - "\n", - " for i,val in enumerate(idm):\n", - " op += os+' idm['+str(i)+'] = '+brackets(ccode(digit2index((idm[i]))))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " for i,val in enumerate(muz):\n", - " op += os+' mu['+str(i)+'] = '+digit2index2((muz[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " for i,val in enumerate(dp_dx):\n", - " for j,val2 in enumerate(val):\n", - " op += os+' dp_dx['+str(i)+']['+str(j)+'] = '+digit2index((dp_dx[i][j]))+'; ' \n", - " op += os+'\\n'\n", - " op += os+'\\n'\n", - "\n", - " op += os+' for (int i = 0; i < (n_em-1); i++){\\n'\n", - " op += os+' dfx[i] = 0.0;\\n'\n", - " op += os+' for (int j = 0; j < n_em; j++){\\n'\n", - " op += os+' dfx[i] += mu[j]*dp_dx[j][i];\\n' \n", - " op += os+' }\\n' \n", - " op += os+' }\\n\\n' \n", - "\n", - " op += os+' if (grad) {\\n' \n", - " for ii in range(0,len(sym_list)):\n", - " op += os+' grad['+str(ii)+'] = creal(dfx['+str(ii)+']);\\n'\n", - " op += os+' }\\n'\n", - " op += os+' return ('+digit2index(str((f0)))+');\\n'\n", - " op += os+'};\\n\\n'\n", - "\n", - " op += os+'\\n'\n", - " op += os+'/* INEQUALITY CONSTRAINTS AND JAC */\\n'\n", - "\n", - " for ii, val0 in enumerate(ineq_sf):\n", - " op += os+'double c'+ str(ii)+'(unsigned n, const double *x, double *grad, void *data){\\n' \n", - " op += os+' if (grad) {\\n' \n", - "\n", - " for jj, val1 in enumerate(val0):\n", - " op += os+' grad['+str(jj)+'] = ' + str((val1)) + ';\\n' \n", - " op += os+' }\\n' \n", - " op += os+' return (' + str(sf0[ii])+');\\n' \n", - " op += os+'};\\n' \n", - "\n", - " op += os+'\\n' \n", - " op += os+'int n_em = SS_ref_db.n_em;\\n' \n", - " op += os+'unsigned int n = n_em -1;\\n\\n' \n", - "\n", - " op += os+'double *x = SS_ref_db.iguess; \\n' \n", - " op += os+'double lb[n_em-1]; \\n' \n", - " op += os+'double ub[n_em-1]; \\n\\n' \n", - " op += os+'for (int i = 0; i < (n_em-1); i++){\\n' \n", - " op += os+' lb[i] = SS_ref_db.box_bounds[i][0] + eps_bnds;\\n' \n", - " op += os+' ub[i] = SS_ref_db.box_bounds[i][1] - eps_bnds;\\n' \n", - " op += os+'}\\n' \n", - "\n", - " op += os+'\\n' \n", - " op += os+'/* DEFINE NLOPT SOLVER as LD_ MMA, SLSQP, CCSAQ */\\n'\n", - " op += os+'clock_t t; \\n' \n", - " op += os+'t = clock();\\n' \n", - " op += os+'nlopt_opt opt;\\n' \n", - " op += os+'\\n' \n", - " op += os+'if (solver == 0){\\n' \n", - " op += os+' opt = nlopt_create(NLOPT_LD_CCSAQ, (n));\\n' \n", - " op += os+'}\\n' \n", - " op += os+'else if (solver == 1){\\n' \n", - " op += os+' opt = nlopt_create(NLOPT_LD_MMA, (n));\\n' \n", - " op += os+'}\\n' \n", - " op += os+'else if (solver == 2){\\n' \n", - " op += os+' opt = nlopt_create(NLOPT_LD_SLSQP, (n));\\n' \n", - " op += os+'}\\n'\n", - " op += os+'nlopt_set_lower_bounds(opt, lb);\\n' \n", - " op += os+'nlopt_set_upper_bounds(opt, ub);\\n' \n", - " op += os+'nlopt_set_min_objective(opt, obj, &SS_ref_db);\\n' \n", - "\n", - " for ii in range(0,len(sf)):\n", - " sym = str(ii)\n", - " op += os+'nlopt_add_inequality_constraint(opt, c'+sym+', NULL, ineq_res);\\n'\n", - " op += os+'nlopt_set_ftol_rel(opt, obj_res);\\n' \n", - " op += os+'\\n' \n", - " op += os+'nlopt_set_maxtime(opt, maxtime);\\n' \n", - " op += os+'\\n' \n", - " op += os+'double minf;\\n' \n", - " op += os+'if (nlopt_optimize(opt, x, &minf) < 0) {\\n' \n", - " op += os+' printf(\" -> nlopt failed!\\\\n\");\\n' \n", - " op += os+'}\\n' \n", - " op += os+'\\n' \n", - " op += os+'t = clock() - t; \\n' \n", - " op += os+'SS_ref_db.LM_time = ((double)t)/CLOCKS_PER_SEC*1000; // in seconds \\n' \n", - " op += os+'\\n' \n", - " op += os+'nlopt_destroy(opt);\\n' \n", - " op += os+'\\n' \n", - " op += os+'/* Send back needed local solution parameters */\\n' \n", - " op += os+'SS_ref_db.xeos = x; \\n' \n", - " op += os+'SS_ref_db.df = minf; \\n' \n", - " op += os+'\\n' \n", - " op += os+'return SS_ref_db;\\n' \n", - " op += os+'\\n'\n", - " op += '};\\n' \n", - "\n", - "\n", - "\n", - "\n", - " print(op) " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# GENERATE JACOBIAN MATRIX OF SITE FRACTIONS #\n", - "sp = '\\t'\n", - "\n", - "pp = '/**\\n'\n", - "pp += 'update dsf matrix: ' + ss + '\\n'\n", - "pp += '*/\\n'\n", - "pp += 'void dsf_'+ss+'(void *SS_ref_db, const double *x){\\n'\n", - "pp += sp+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - "pp += sp+'double **dsf = d->dsf;\\n'\n", - "pp += '\\n'\n", - "for ii, val0 in enumerate(ineq_sf): \n", - " pp += sp\n", - " for jj, val1 in enumerate(val0):\n", - " pp += 'dsf['+str(ii)+']['+str(jj)+']\\t= ' + str((val1)) + '; ' \n", - " pp += '\\n' \n", - "pp += '};\\n\\n'\n", - "\n", - "\n", - "print(pp)" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "[[1.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [1.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]]\n" - ] - } - ], - "source": [ - "print(ol)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/SS_Analytical_multi_DB.ipynb b/python/SS_Analytical_multi_DB.ipynb deleted file mode 100755 index d246545f..00000000 --- a/python/SS_Analytical_multi_DB.ipynb +++ /dev/null @@ -1,5076 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 33, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# Code to generate objective function Jacobian matrices from solution models for local minimization\n", - "# it also generates additional set of inequality constraints\n", - "\n", - "# last update 24.02.23, NR\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import time\n", - "import random\n", - "from sympy import *\n", - "from sympy.printing import print_ccode\n", - "\n", - "# EXPORT\n", - "import os, re\n", - "init_printing()" - ] - }, - { - "cell_type": "code", - "execution_count": 34, - "metadata": { - "code_folding": [ - 1, - 174, - 198, - 204, - 226, - 252, - 276, - 282 - ] - }, - "outputs": [], - "source": [ - "# non linear phase solver, include option to generate ghost points\n", - "def func_bnd_guess(name,bulk):\n", - " eps = 1e-14\n", - " if name == 'bi':\n", - " # def bnd():\n", - " t = 1\n", - " f = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, t),(0, f))\n", - " iguess = [0.15, 0.25, 0.4, 0.17, 0.25]\n", - " \n", - " elif name == 'ksp':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.1, 0.001]\n", - " \n", - " elif name == 'g':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, cr),(0, t))\n", - " iguess = [0.3, 0.2, 0.01, 0.01, 0.001]\n", - "\n", - " elif name == 'ep':\n", - " # def bnd():\n", - " f = 1\n", - " Q = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " Q = eps\n", - " box_bounds = ((0, f), (0, Q))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " elif name == 'pl':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " \n", - " elif name == 'mu':\n", - " # def bnd():\n", - " f = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " \n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, 1),(0, 1))\n", - " iguess = [0.25, 0.6, 0.17, 0.06, 0.004]\n", - " \n", - " elif name == 'ol':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1),(0, 1))\n", - " iguess = [0.4, 0.002, 0.01]\n", - " \n", - " elif name == 'cd':\n", - " # def bnd():\n", - " h = 1\n", - "\n", - " if bulk[10] == 0:\n", - " h = eps\n", - " box_bounds = ((0, 1), (0, h))\n", - " iguess = [0.8, 0.03]\n", - "\n", - " elif name == 'opx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (-1, 1),(0, f),(0, t), (0, cr),(0, 1))\n", - " iguess = [0.05, 0.006, 0.025, 0.032, 0.1, 0.001, 0.001, 0.001] \n", - "\n", - " \n", - " elif name == 'cpx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (0, 1),(-1, 1),(0, f), (0, cr),(0, t), (0, 1))\n", - " iguess = [0.075, 0.1120, 0.05, 0.11, -0.0005, 0.001, 0.001, 0.001, 0.001]\n", - "\n", - " \n", - " elif name == 'spn':\n", - " # def bnd():\n", - " y = 1\n", - " c = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " y = eps\n", - " if bulk[9] == 0:\n", - " c = eps_\n", - " box_bounds = ((0, 1), (0, y),(0, c), (0, t),(-1, 1),(-1, 1), (-1, 1))\n", - " iguess = [0.1, 0.05, 0.05, 0.05, 0.02, 0.02, 0.02]\n", - " \n", - " elif name == 'hb':\n", - " # def bnd():\n", - " f = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1),(0, 1), (0, f),(0, t), (-1, 1),(-1, 1))\n", - " iguess = [0.3, 0.2, 0.01, 0.45, 0.01, 0.8, 0.05, 0.01, -0.01, 0.1]\n", - " \n", - " elif name == 'liq':\n", - " # def bnd():\n", - " hm = 1\n", - " ek = 1\n", - " ti = 1\n", - " h2o = 1\n", - " \n", - " if bulk[7] == 0:#ti\n", - " ti = eps\n", - " if bulk[8] == 0:#chr\n", - " hm = eps\n", - " if bulk[9] == 0:#o\n", - " ek = eps\n", - " if bulk[10] == 0:#h2o\n", - " h2o = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1), (0, hm),(0, ek), (0, ti),(0, 1), (0, 1), (0, h2o))\n", - " iguess = [0.2,0.2,0.1,0.1,0.05,0.001,0.001,0.001,0.001,0.001,0.001]\n", - "\n", - " elif name == 'ilm':\n", - " # def bnd():\n", - " x2 = 0\n", - " if bulk[8] == 0:\n", - " x2 = 1 - eps\n", - "\n", - " box_bounds = ((x2, 1.), (-0.99, 0.99))\n", - " iguess = [0.8, 0.55]\n", - "\n", - " else:\n", - " display('Either phase is not defined or there is a typo')\n", - " \n", - "\n", - " return (box_bounds,iguess)\n", - "\n", - "def digit2index2(eq): \n", - " eq = re.sub(r'[m][u][z]([0-9][0-9])', r'mu[\\1]',str(eq) )\n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9][0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9][0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9][0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9][0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9][0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9][0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[c][o][m][p]([0-9][0-9])', r'chem_comp[\\1]',str(eq) ) \n", - " \n", - " eq = re.sub(r'[m][u][z]([0-9])', r'mu[\\1]',str(eq) ) \n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[c][o][m][p]([0-9])', r'chem_comp[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9])', r'bulk[\\1]',str(eq) ) \n", - "\n", - " eq = re.sub(r'[l][o][g]', r'creal(clog',str(eq) )\n", - " eq = re.sub(r'[)][ ][+][ ][g]', r')) + g',str(eq) )\n", - " eq = re.sub(r'[p][o][w]', r'cpow',str(eq) )\n", - " return(eq) \n", - "\n", - "def replaceSymbols(op,in_var,out_var): \n", - " regin = 'r\\'([' + in_var +']*)\\''\n", - " regout = 'r\\'' + out_var +'\\''\n", - " t0 = re.sub(in_var, out_var,op ) \n", - " return(t0)\n", - "# for make endmembers -> get gb\n", - "def print_em_gb(em,din):\n", - " dout = str(din)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = 'z_b.'+str(i)\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " \n", - " return dout\n", - " \n", - "def print_em_shearM(em,din):\n", - " din_dependent = sympify('0');\n", - " for i in din.free_symbols: \n", - " if i in em:\n", - " r = din.as_independent(i)\n", - " # print(sympify(r[1]))\n", - " din_dependent += (sympify(r[1]))\n", - "\n", - " dout = str(din_dependent)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - "\n", - " return dout\n", - "\n", - "def print_em_C(em,din):\n", - " din_dependent = sympify('0');\n", - " for i in din.free_symbols: \n", - " if i in em:\n", - " r = din.as_independent(i)\n", - " din_dependent += (sympify(r[1]))\n", - "\n", - " dout = str(din_dependent)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " return dout\n", - "\n", - "def print_W(w):\n", - " var = str(W[i])\n", - " var = replaceSymbols(var,'P','SS_ref_db.P')\n", - " var = replaceSymbols(var,'T','SS_ref_db.T')\n", - " return var\n", - "\n", - "def eval_sf(sf_pc,cv2sf):\n", - " sf_ok = 1\n", - " for i,val in enumerate(sf):\n", - " sf_pc[i] = eval(cv2sf[i]) \n", - " if sf_pc[i] < 1e-6:\n", - " sf_ok = 0\n", - " return sf_ok\n", - "op = ''" - ] - }, - { - "cell_type": "code", - "execution_count": 35, - "metadata": { - "code_folding": [ - 2, - 209, - 375, - 448, - 526, - 627, - 727, - 828, - 890, - 952, - 1097, - 1261, - 1380, - 1560, - 1625 - ] - }, - "outputs": [], - "source": [ - "# ss database igneous _ig\n", - "\n", - "def liq_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 12\n", - "\n", - " W = [0]*66\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " psf = [0]*n_em; \n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - "\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # yct range\n", - " Range[10] = [0,1]; # h2o range\n", - "\n", - " emname = ['q4L','sl1L','wo1L','fo2L','fa2L','jdL','hmL','ekL','tiL','kjL','ctL','h2o1L']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('4* qL + 0.22 - 0.059* P');\n", - " make[1] = sympify('silL + 6.2 - 0.318 *P');\n", - " make[2] = sympify('woL - 0.45 - 0.114 *P');\n", - " make[3] = sympify('2 *foL + 8.67 - 0.131 *P');\n", - " make[4] = sympify('2* faL + 13.7 - 0.055 *P');\n", - " make[5] = sympify('abL - qL + 12.19 - 0.089 *P');\n", - " make[6] = sympify('1/2* hemL + 3.3 - 0.032* P');\n", - " make[7] = sympify('1/2 *eskL + 24.85 + 0.245 *P');\n", - " make[8] = sympify('ruL + 5.58 - 0.489* P');\n", - " make[9] = sympify('kspL - qL + 11.98 - 0.21* P');\n", - " make[10] = sympify('woL + silL - qL - 108.3 + 0.055* T + 0.053 *P');\n", - " make[11] = sympify('h2oL + 3.2 - 0.0039 *T + 0.00087 *P');\n", - "\n", - " \n", - " p[0] = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " p[1] = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " p[2] = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " p[3] = sympify('fo + 3/4*yct*fo');\n", - " p[4] = sympify('fa + 3/4*yct*fa');\n", - " p[5] = sympify('jd + 3/4*yct*jd');\n", - " p[6] = sympify('hm + 3/4*yct*hm');\n", - " p[7] = sympify('ek + 3/4*yct*ek');\n", - " p[8] = sympify('ti + 3/4*yct*ti');\n", - " p[9] = sympify('kj + 3/4*yct*kj');\n", - " p[10] = sympify('yct');\n", - " p[11] = sympify('h2o + 3/4*yct*h2o');\n", - " \n", - " \n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " psl = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " pwo = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " pjd = sympify('jd + 3/4*yct*jd');\n", - " phm = sympify('hm + 3/4*yct*hm');\n", - " pek = sympify('ek + 3/4*yct*ek');\n", - " pti = sympify('ti + 3/4*yct*ti');\n", - " pkj = sympify('kj + 3/4*yct*kj');\n", - " pct = sympify('yct');\n", - " pol = sympify('fo + fa + 3/4*yct*(fo + fa)');\n", - " sumT = sympify('1 - h2o + (-3/4*yct)*h2o');\n", - " mgM = sympify('4*fo');\n", - " feM = sympify('4*fa');\n", - " CaM = sympify('wo');\n", - " AlM = sympify('sl');\n", - " sumM = sympify('4*fo + 4*fa + sl + wo');\n", - " xh = sympify('h2o');\n", - " xv = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pjd, phm, pek, pti, pkj, pct, pol, sumT, mgM, feM, CaM, AlM, sumM, xh, xv];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 9.5 - 0.10*P;\n", - " W[1] = -10.3;\n", - " W[2] = -26.5 - 3.12*P;\n", - " W[3] = -12.0 - 0.55*P;\n", - " W[4] = -15.1 - 0.13*P;\n", - " W[5] = 20.0;\n", - " W[6] = 0;\n", - " W[7] = 24.6;\n", - " W[8] = -17.8 - 0.05*P;\n", - " W[9] = -14.6;\n", - " W[10] = 17.8 - 0.61*P;\n", - " W[11] = -26.5 + 0.85*P;\n", - " W[12] = 2.2;\n", - " W[13] = 2.5;\n", - " W[14] = 16.8;\n", - " W[15] = -5.0;\n", - " W[16] = 0;\n", - " W[17] = 15.2 - 0.04*P;\n", - " W[18] = 7.0;\n", - " W[19] = 4.0;\n", - " W[20] = 23.7 - 0.94*P;\n", - " W[21] = 25.5 + 0.11*P;\n", - " W[22] = 14.0;\n", - " W[23] = -1.2;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 18.0;\n", - " W[27] = -1.1;\n", - " W[28] = 9.5;\n", - " W[29] = 40.3 - 0.86*P;\n", - " W[30] = 18.0;\n", - " W[31] = 1.5;\n", - " W[32] = 0;\n", - " W[33] = 0;\n", - " W[34] = 7.5;\n", - " W[35] = 3.0;\n", - " W[36] = -5.6;\n", - " W[37] = 9.4 - 1.58*P;\n", - " W[38] = 7.5 - 0.05*P;\n", - " W[39] = -30.0;\n", - " W[40] = 0;\n", - " W[41] = 6.7;\n", - " W[42] = 10.0;\n", - " W[43] = -6.5;\n", - " W[44] = 9.2 - 1.58*P;\n", - " W[45] = 10.0;\n", - " W[46] = 0;\n", - " W[47] = 16.5 + 0.14*P;\n", - " W[48] = -5.9;\n", - " W[49] = 7.6;\n", - " W[50] = -8.3 - 0.06*P; \n", - " W[51] = 0;\n", - " W[52] = 0;\n", - " W[53] = 10.0;\n", - " W[54] = 0;\n", - " W[55] = 60.0 - 0.66*P;\n", - " W[56] = 0;\n", - " W[57] = 0;\n", - " W[58] = 0;\n", - " W[59] = 30.0 - 0.66*P; \n", - " W[60] = 9.0;\n", - " W[61] = 0;\n", - " W[62] = 30.0 - 0.60*P;\n", - " W[63] = -5.6;\n", - " W[64] = -0.1 + 0.22*P;\n", - " W[65] = 17.3 + 0.05*P;\n", - "\n", - " v[0] = 100.00;\n", - " v[1] = 120.00;\n", - " v[2] = 140.00;\n", - " v[3] = 240.00;\n", - " v[4] = 100.00;\n", - " v[5] = 120.00;\n", - " v[6] = 100.00;\n", - " v[7] = 100.00;\n", - " v[8] = 100.00;\n", - " v[9] = 100.00;\n", - " v[10] = 100.00;\n", - " v[11] = 100.00;\n", - "\n", - " idm[0] = sympify('xv**2*(sumT**-1)*pq');\n", - " idm[1] = sympify('xv**2*(sumT**-1)*psl*AlM*sumM**-1');\n", - " idm[2] = sympify('xv**2*(sumT**-1)*pwo*CaM*sumM**-1');\n", - " idm[3] = sympify('xv**2*(sumT**-1)*pol*mgM**4*sumM**-4');\n", - " idm[4] = sympify('xv**2*(sumT**-1)*pol*feM**4*sumM**-4');\n", - " idm[5] = sympify('xv**2*(sumT**-1)*pjd');\n", - " idm[6] = sympify('xv**2*(sumT**-1)*phm');\n", - " idm[7] = sympify('xv**2*(sumT**-1)*pek');\n", - " idm[8] = sympify('xv**2*(sumT**-1)*pti');\n", - " idm[9] = sympify('xv**2*(sumT**-1)*pkj');\n", - " idm[10] = sympify('xv**2*(sumT**-1)*pct');\n", - " idm[11] = sympify('xh**2');\n", - " \n", - " sym_sf = ['pq', 'psl', 'pwo', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'pct', 'pol', 'sumT', 'mgM', 'feM', 'CaM', 'AlM', 'sumM', 'xh', 'xv'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " gbase[9] = sympify('gb9');\n", - " gbase[10] = sympify('gb10');\n", - " gbase[11] = sympify('gb11');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o']\n", - " \n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " in_sf = ['pq', 'psl', 'pwo', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'pct', 'pol', 'sumT', 'mgM', 'feM', 'CaM', 'AlM', 'sumM', 'xh', 'xv'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def fl_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.99;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # h2o range\n", - " \n", - " emname = ['qfL','slfL','wofL','fofL','fafL','jdfL','hmfL','ekfL','tifL','kjfL','h2o']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('4* qL + 2.1 - 0.051* P');\n", - " make[1] = sympify('silL + 6.72 - 0.313 *P');\n", - " make[2] = sympify('woL + 0.22 - 0.12 *P');\n", - " make[3] = sympify('2* foL + 8.59 - 0.136* P');\n", - " make[4] = sympify('2 *faL + 13.56 - 0.052 *P');\n", - " make[5] = sympify('abL - qL + 12.32 - 0.099 *P');\n", - " make[6] = sympify('1/2 *hemL + 4.05 - 0.077 *P');\n", - " make[7] = sympify('1/2 *eskL + 24.75 + 0.245 *P');\n", - " make[8] = sympify('ruL + 5.6 - 0.489 *P');\n", - " make[9] = sympify('kspL - qL + 12.88 - 0.227 *P');\n", - " make[10] = sympify('H2O');\n", - "\n", - " p[0] = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " p[1] = sympify('sl');\n", - " p[2] = sympify('wo');\n", - " p[3] = sympify('fo');\n", - " p[4] = sympify('fa');\n", - " p[5] = sympify('jd');\n", - " p[6] = sympify('hm');\n", - " p[7] = sympify('ek');\n", - " p[8] = sympify('ti');\n", - " p[9] = sympify('kj');\n", - " p[10] = sympify('h2o');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 0;\n", - " W[1] = 0;\n", - " W[2] = 0;\n", - " W[3] = 0;\n", - " W[4] = 0;\n", - " W[5] = 0;\n", - " W[6] = 0;\n", - " W[7] = 0;\n", - " W[8] = 0;\n", - " W[9] = 59.0 - 0.82*P;\n", - " W[10] = 0;\n", - " W[11] = 0;\n", - " W[12] = 0;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " W[15] = 0;\n", - " W[16] = 0;\n", - " W[17] = 0;\n", - " W[18] = 57.6 - 0.80*P;\n", - " W[19] = 0;\n", - " W[20] = 0;\n", - " W[21] = 0;\n", - " W[22] = 0;\n", - " W[23] = 0;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 72.2 - 0.67*P;\n", - " W[27] = 0;\n", - " W[28] = 0;\n", - " W[29] = 0;\n", - " W[30] = 0;\n", - " W[31] = 0;\n", - " W[32] = 0;\n", - " W[33] = 71.7 - 1.10*P;\n", - " W[34] = 0;\n", - " W[35] = 0;\n", - " W[36] = 0;\n", - " W[37] = 0;\n", - " W[38] = 0;\n", - " W[39] = 71.7 - 1.10*P;\n", - " W[40] = 0;\n", - " W[41] = 0;\n", - " W[42] = 0;\n", - " W[43] = 0;\n", - " W[44] = 57.0 - 0.79*P;\n", - " W[45] = 0;\n", - " W[46] = 0;\n", - " W[47] = 0;\n", - " W[48] = 73.0 - 0.66*P;\n", - " W[49] = 0;\n", - " W[50] = 0;\n", - " W[51] = 73.0 - 0.66*P;\n", - " W[52] = 0;\n", - " W[53] = 75.0 - 0.67*P;\n", - " W[54] = 44.9 - 1.19*P;\n", - " v = 0.0;\n", - "\n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " psl = sympify('sl');\n", - " pwo = sympify('wo');\n", - " pfo = sympify('fo');\n", - " pfa = sympify('fa');\n", - " pjd = sympify('jd');\n", - " phm = sympify('hm');\n", - " pek = sympify('ek');\n", - " pti = sympify('ti');\n", - " pkj = sympify('kj');\n", - " ph2o= sympify('h2o');\n", - " fac = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pfo, pfa, pjd, phm, pek, pti, pkj, ph2o, fac];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('fac*pq');\n", - " idm[1] = sympify('fac*psl');\n", - " idm[2] = sympify('fac*pwo');\n", - " idm[3] = sympify('fac*pfo');\n", - " idm[4] = sympify('fac*pfa');\n", - " idm[5] = sympify('fac*pjd');\n", - " idm[6] = sympify('fac*phm');\n", - " idm[7] = sympify('fac*pek');\n", - " idm[8] = sympify('fac*pti');\n", - " idm[9] = sympify('fac*pkj');\n", - " idm[10] = sympify('ph2o**2');\n", - " \n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " gbase[9] = sympify('gb9');\n", - " gbase[10] = sympify('gb10');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o']\n", - "\n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " \n", - " in_sf = ['pq', 'psl', 'pwo', 'pfo', 'pfa', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'ph2o', 'fac'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - "\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def pl4T_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3 # 3 endmembers and 2 compositional variables\n", - "\n", - " W = [0]*3\n", - " v = [0]*3\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.124;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " IG[0] = 0.8;\n", - " IG[1] = 0.03;\n", - " \n", - " # Validity bounds (need as many slack variables and Lagrange multiplier as there is range bounds)\n", - " # Dim = n_emm - 1\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - " \n", - " Range[0] = [0,1]; # ca range\n", - " Range[1] = [0,1]; # k range\n", - "\n", - " emname = ['ab','an','san']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('ab');\n", - " make[1] = sympify('an');\n", - " make[2] = sympify('san');\n", - " \n", - " p[0] = sympify('1 - k - ca');\n", - " p[1] = sympify('ca');\n", - " p[2] = sympify('k');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 14.6 - 0.00935*T - 0.04*P;\n", - " W[1] = 24.1 - 0.00957*T + 0.338*P;\n", - " W[2] = 48.5 - 0.13*P;\n", - " v[0] = 0.674;\n", - " v[1] = 0.55;\n", - " v[2] = 1.0;\n", - "\n", - " # Site fractions\n", - " xNaA = sympify('1 - ca - k');\n", - " xCaA = sympify('ca');\n", - " xKA = sympify('k');\n", - " xAlTB = sympify('1/4 + 1/4*ca');\n", - " xSiTB = sympify('3/4 - 1/4*ca');\n", - "\n", - " sf = [xNaA, xCaA, xKA, xAlTB, xSiTB];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - " idm[1] = sympify('2.0*xCaA*xAlTB**(1/2)*xSiTB**(1/2)');\n", - " idm[2] = sympify('1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['ca','k']\n", - " \n", - " in_var = ['ca','k','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " in_sf = ['xNaA', 'xCaA', 'xKA', 'xAlTB', 'xSiTB'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ol_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.09;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # Q range\n", - "\n", - " emname = ['mont','fa','fo','cfm']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mont');\n", - " make[1] = sympify('fa');\n", - " make[2] = sympify('fo');\n", - " make[3] = sympify('1/2 *fa + 1/2 *fo');\n", - " \n", - " p[0] = sympify('c');\n", - " p[1] = sympify('-q + x');\n", - " p[2] = sympify('1 - c - q - x + c*x');\n", - " p[3] = sympify('2*q + (-c)*x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 24.;\n", - " W[1] = 38.;\n", - " W[2] = 24.;\n", - " W[3] = 9.;\n", - " W[4] = 4.5;\n", - " W[5] = 4.5; \n", - " v = 0.\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 + q - x');\n", - " xFeM1 = sympify('-q + x');\n", - " xMgM2 = sympify('1 - c - q - x + c*x');\n", - " xFeM2 = sympify('q + x + (-c)*x');\n", - " xCaM2 = sympify('c');\n", - " \n", - " idm2[0] = xMgM1*xCaM2;\n", - " idm2[1] = xFeM1*xFeM2;\n", - " idm2[2] = xMgM1*xMgM2;\n", - " idm2[3] = xMgM1*xFeM2;\n", - " \n", - " sf = [xMgM1, xFeM1, xMgM2, xFeM2, xCaM2];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xCaM2');\n", - " idm[1] = sympify('xFeM1*xFeM2');\n", - " idm[2] = sympify('xMgM1*xMgM2');\n", - " idm[3] = sympify('xMgM1*xFeM2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " \n", - " symb = ['x','c','q']\n", - "\n", - " in_var = ['x','c','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - "\n", - " in_sf = ['xMgM1', 'xFeM1', 'xMgM2', 'xFeM2', 'xCaM2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mu_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # n range\n", - " Range[4] = [0,1]; # c range\n", - "\n", - " emname = ['mu','cel','fcel','pa','mam','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu');\n", - " make[1] = sympify('cel');\n", - " make[2] = sympify('fcel');\n", - " make[3] = sympify('pa');\n", - " make[4] = sympify('ma + 6.5');\n", - " make[5] = sympify('1/2 *andr - 1/2* gr + mu + 25');\n", - " \n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1. - x - y + x*y');\n", - " p[2] = sympify('x + (-x)*y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0. + 0.20*P;\n", - " W[1] = 0. + 0.20*P;\n", - " W[2] = 10.12 + 0.0034*T + 0.353*P;\n", - " W[3] = 35.0;\n", - " W[4] = 0.;\n", - " W[5] = 0.;\n", - " W[6] = 45.0 + 0.25*P;\n", - " W[7] = 50.0;\n", - " W[8] = 0.;\n", - " W[9] = 45.0 + 0.25*P;\n", - " W[10] = 50.0;\n", - " W[11] = 0.;\n", - " W[12] = 15.0;\n", - " W[13] = 30.0;\n", - " W[14] = 35.0;\n", - " v[0] = 0.63;\n", - " v[1] = 0.63;\n", - " v[2] = 0.63;\n", - " v[3] = 0.37;\n", - " v[4] = 0.63;\n", - " v[5] = 0.63;\n", - "\n", - " # Site fractions\n", - " xKA = sympify('1. - c - n');\n", - " xNaA = sympify('n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1. - x - y + x*y');\n", - " xFeM2A = sympify('x + (-x)*y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1. - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1. - 1./2.*c - 1./2.*y');\n", - " xAlT1 = sympify('1./2.*c + 1./2.*y'); \n", - " \n", - " sf = [xKA, xNaA, xCaA, xMgM2A, xFeM2A, xAlM2A, xAlM2B, xFe3M2B, xSiT1, xAlT1];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1');\n", - " idm[1] = sympify('xKA*xMgM2A*xAlM2B*(xSiT1**2)');\n", - " idm[2] = sympify('xKA*xFeM2A*xAlM2B*(xSiT1**2)');\n", - " idm[3] = sympify('4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1');\n", - " idm[4] = sympify('xCaA*xAlM2A*xAlM2B*(xAlT1**2)');\n", - " idm[5] = sympify('4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " symb = ['x','y','f','n','c']\n", - "\n", - " in_var = ['x','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " in_sf = ['xKA', 'xNaA', 'xCaA', 'xMgM2A', 'xFeM2A', 'xAlM2A', 'xAlM2B', 'xFe3M2B', 'xSiT1', 'xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def bi_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.12;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # t range\n", - " Range[4] = [0,1]; # Q range\n", - " \n", - " emname =['phl','annm','obi','east','tbi','fbi']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('phl');\n", - " make[1] = sympify('ann - 6');\n", - " make[2] = sympify('1/3 *ann + 2/3 *phl - 6');\n", - " make[3] = sympify('east ');\n", - " make[4] = sympify('- br + phl + ru + 55');\n", - " make[5] = sympify('1/2 *andr + east - 1/2 *gr - 3');\n", - "\n", - " p[0] = sympify('1.0 - f - t - x - y - 2.0/3.0*q + f*x + t*x + x*y');\n", - " p[1] = sympify('-1/3*q + x');\n", - " p[2] = sympify('q -f*x -t*x -x*y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('t');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12.;\n", - " W[1] = 4.;\n", - " W[2] = 10.;\n", - " W[3] = 30.;\n", - " W[4] = 8.;\n", - " W[5] = 8.;\n", - " W[6] = 5.;\n", - " W[7] = 32.;\n", - " W[8] = 13.6;\n", - " W[9] = 7.;\n", - " W[10] = 24.;\n", - " W[11] = 5.6;\n", - " W[12] = 40.0;\n", - " W[13] = 1.0;\n", - " W[14] = 40.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgM3 = sympify('1 - f - t - x - y - 2/3*q + f*x + t*x + x*y');\n", - " xFeM3 = sympify('x + 2/3*q + (-f)*x + (-t)*x + (-x)*y');\n", - " xFe3M3 = sympify('f');\n", - " xTiM3 = sympify('t');\n", - " xAlM3 = sympify('y');\n", - " xMgM12 = sympify('1 + 1/3*q - x');\n", - " xFeM12 = sympify('-1/3*q + x');\n", - " xSiT = sympify('1/2 - 1/2*f - 1/2*y');\n", - " xAlT = sympify('1/2 + 1/2*f + 1/2*y');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " sf = [xMgM3, xFeM3, xFe3M3, xTiM3, xAlM3, xMgM12, xFeM12, xSiT, xAlT, xOHV, xOV];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[1] = sympify(' 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[2] = sympify(' 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[3] = sympify('xAlM3*xMgM12**2*xAlT**2*xOHV**2');\n", - " idm[4] = sympify(' 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2');\n", - " idm[5] = sympify('xFe3M3*xMgM12**2*xAlT**2*xOHV**2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " \n", - " symb = ['x','y','f','t','q']\n", - "\n", - " in_var = ['x','y','f','t','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xMgM3', 'xFeM3', 'xFe3M3', 'xTiM3', 'xAlM3', 'xMgM12', 'xFeM12', 'xSiT', 'xAlT', 'xOHV', 'xOV']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - " \n", - " \n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def g_ig():\n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # cr range\n", - " Range[4] = [0,1]; # t range\n", - "\n", - "\n", - " emname = ['py','alm','gr','andr','knom','tig']\n", - " make = [0]*n_em\n", - " make[0] = sympify('py');\n", - " make[1] = sympify('alm');\n", - " make[2] = sympify('gr');\n", - " make[3] = sympify('andr');\n", - " make[4] = sympify('knor + 18.2');\n", - " make[5] = sympify('py + 1/2 *e_per + 1/2 *ru - 1/2 *cor + 46.7 - 0.0173 *T');\n", - " \n", - " \n", - " p[0] = sympify('1 - c - cr - x - 4*t + c*x');\n", - " p[1] = sympify('x + (-c)*x');\n", - " p[2] = sympify('c - f');\n", - " p[3] = sympify('f');\n", - " p[4] = sympify('cr');\n", - " p[5] = sympify('4*t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 4.0 + 0.10*P;\n", - " W[1] = 45.4 - 0.010*T + 0.04*P;\n", - " W[2] = 107.0 - 0.010*T - 0.036*P;\n", - " W[3] = 2.0;\n", - " W[4] = 0;\n", - " W[5] = 17.0 - 0.010*T + 0.10*P;\n", - " W[6] = 65.0 - 0.010*T + 0.039*P;\n", - " W[7] = 6.0 + 0.01*P;\n", - " W[8] = 0;\n", - " W[9] = 2.0;\n", - " W[10] = 1.0 - 0.010*T + 0.18*P;\n", - " W[11] = 0;\n", - " W[12] = 63.0 - 0.010*T + 0.10*P;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 2.50;\n", - " v[3] = 2.50;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - c - x + c*x');\n", - " xFeM1 = sympify('x + (-c)*x');\n", - " xCaM1 = sympify('c');\n", - " xAlM2 = sympify('1 - cr - f - 2*t');\n", - " xCrM2 = sympify('cr');\n", - " xFe3M2 = sympify('f');\n", - " xMgM2 = sympify('t');\n", - " xTiM2 = sympify('t');\n", - "\n", - " sf = [xMgM1, xFeM1, xCaM1, xAlM2, xCrM2, xFe3M2, xMgM2, xTiM2]; \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1**3*xAlM2**2');\n", - " idm[1] = sympify('xFeM1**3*xAlM2**2');\n", - " idm[2] = sympify('xCaM1**3*xAlM2**2');\n", - " idm[3] = sympify('xCaM1**3*xFe3M2**2');\n", - " idm[4] = sympify('xMgM1**3*xCrM2**2');\n", - " idm[5] = sympify('8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " symb = ['x','c','f','cr','t']\n", - " \n", - " in_var = ['x','cr','f','c','t','log'] \n", - " out_var = ['x[0]','x[3]','x[2]','x[1]','x[4]','ln']\n", - " \n", - " in_sf = ['xMgM1', 'xFeM1', 'xCaM1', 'xAlM2', 'xCrM2', 'xFe3M2', 'xMgM2', 'xTiM2']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ep_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # f range\n", - " Range[1] = [0,0.5]; # Q range\n", - "\n", - " emname = ['cz','ep','fep']\n", - " make = [0]*n_em\n", - " make[0] = sympify('cz');\n", - " make[1] = sympify('ep');\n", - " make[2] = sympify('fep');\n", - "\n", - " p[0] = sympify('1 - f - q');\n", - " p[1] = sympify('2*q');\n", - " p[2] = sympify('f - q');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 1.;\n", - " W[1] = 3.;\n", - " W[2] = 1.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeM1 = sympify('f - q');\n", - " xAlM1 = sympify('1 - f + q');\n", - " xFeM3 = sympify('f + q');\n", - " xAlM3 = sympify('1 - f - q');\n", - " \n", - " sf = [xFeM1, xAlM1, xFeM3, xAlM3];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xAlM1*xAlM3');\n", - " idm[1] = sympify('xAlM1*xFeM3');\n", - " idm[2] = sympify('xFeM1*xFeM3');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['f','q']\n", - " \n", - " in_var = ['f','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeM1', 'xAlM1', 'xFeM3', 'xAlM3'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cd_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.09;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # h range\n", - "\n", - " emname = ['crd','fcrd','hcrd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('crd');\n", - " make[1] = sympify('fcrd');\n", - " make[2] = sympify('hcrd');\n", - "\n", - " p[0] = sympify('1 - h - x');\n", - " p[1] = sympify('x');\n", - " p[2] = sympify('h');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 6.;\n", - " W[1] = 0.;\n", - " W[2] = 0.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeX = sympify('x');\n", - " xMgX = sympify('1 - x');\n", - " xH2OH = sympify('h');\n", - " xvH = sympify('1 - h');\n", - "\n", - " sf = [xFeX, xMgX, xH2OH, xvH];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgX**2*xvH');\n", - " idm[1] = sympify('xFeX**2*xvH');\n", - " idm[2] = sympify('xMgX**2*xH2OH');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['x','h']\n", - "\n", - " in_var = ['x','h','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeX', 'xMgX', 'xH2OH', 'xvH'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def opx_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 9\n", - " idm2 = []\n", - "\n", - " W = [0]*36\n", - " v = [0]*9\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [-1,1]; # Q range\n", - " Range[4] = [0,1]; # f range\n", - " Range[5] = [0,1]; # t range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # j range\n", - " \n", - "\n", - " emname = ['en','fs','fm','odi','mgts','cren','obuf','mess','ojd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('en');\n", - " make[1] = sympify('fs');\n", - " make[2] = sympify('1/2 *en + 1/2 *fs - 6.6');\n", - " make[3] = sympify('di + 2.8 + 0.005* P');\n", - " make[4] = sympify('mgts');\n", - " make[5] = sympify('mgts + kos - jd - 25.9 + 0.0155* T + 0.05 *P');\n", - " make[6] = sympify('mgts + 1/2 *e_per + 1/2 *ru - 1/2 *cor - 5 - 0.0051 *T - 0.0061* P');\n", - " make[7] = sympify('mgts + acm - jd + 4.8 - 0.089 *P');\n", - " make[8] = sympify('jd + 18.8');\n", - "\n", - " \n", - " p[0] = sympify('1 - c - j + q - x - y + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " p[1] = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-2*q + 2*j*q + (-2*q)*t + (-c)*x + (-t)*x + 2*q*y + x*y');\n", - " p[3] = sympify('c');\n", - " p[4] = sympify('-cr - f + y - 2*t');\n", - " p[5] = sympify('cr');\n", - " p[6] = sympify('2*t');\n", - " p[7] = sympify('f');\n", - " p[8] = sympify('j');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 7.0;\n", - " W[1] = 4.0;\n", - " W[2] = 29.4;\n", - " W[3] = 12.5 - 0.04*P;\n", - " W[4] = 8.0;\n", - " W[5] = 6.0;\n", - " W[6] = 8.0;\n", - " W[7] = 35.0;\n", - " W[8] = 4.0;\n", - " W[9] = 21.5 + 0.08*P;\n", - " W[10] = 11.0 - 0.15*P;\n", - " W[11] = 10.0;\n", - " W[12] = 7.0;\n", - " W[13] = 10.0;\n", - " W[14] = 35.0;\n", - " W[15] = 18.0 + 0.08*P;\n", - " W[16] = 15.0 - 0.15*P;\n", - " W[17] = 12.0;\n", - " W[18] = 8.0;\n", - " W[19] = 12.0;\n", - " W[20] = 35.0;\n", - " W[21] = 75.5 - 0.84*P;\n", - " W[22] = 20.0;\n", - " W[23] = 40.0;\n", - " W[24] = 20.0;\n", - " W[25] = 35.0;\n", - " W[26] = 2.0;\n", - " W[27] = 10.0;\n", - " W[28] = 2.0;\n", - " W[29] = 7.0;\n", - " W[30] = 6.0;\n", - " W[31] = 2.0;\n", - " W[32] = -11.0;\n", - " W[33] = 6.0;\n", - " W[34] = 20.0;\n", - " W[35] = -11.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 1.00;\n", - " v[3] = 1.20;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - j - q + t - x - y + j*q + (-q)*t + j*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + j + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('1 - c - j + q - x + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " xFeM2 = sympify('-q + x + j*q + (-q)*t + (-c)*x + (-j)*x + q*y');\n", - " xCaM2 = sympify('c');\n", - " xNaM2 = sympify('j');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xSiT, xAlT];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xMgM2*xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1*xFeM2*xSiT**(1/2)');\n", - " idm[2] = sympify('xMgM1*xFeM2*xSiT**(1/2)');\n", - " idm[3] = sympify('xMgM1*xCaM2*xSiT**(1/2)');\n", - " idm[4] = sympify('1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[5] = sympify('1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[6] = sympify('2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[7] = sympify('1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[8] = sympify('xAlM1*xNaM2*xSiT**(1/2)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " \n", - " in_var = ['x','y','cr','q','f','t','c','j','log'] \n", - " out_var = ['x[0]','x[1]','x[6]','x[3]','x[4]','x[5]','x[2]','x[7]','ln']\n", - " \n", - " symb = ['x','y','c','q','f','t','cr','j']\n", - " in_sf = ['xMgM1', 'xFeM1', 'xAlM1', 'xFe3M1', 'xCrM1', 'xTiM1', 'xMgM2', 'xFeM2', 'xCaM2', 'xNaM2', 'xSiT', 'xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cpx_ig():\n", - "\n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 10\n", - "\n", - " W = [0]*45\n", - " v = [0]*10\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - "# Validity bounds\n", - " Range = [[0]*2]*(n_em); # declare range\n", - " \n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # o range\n", - " Range[3] = [0,1]; # n range\n", - " Range[4] = [-1,1]; # Q range\n", - " Range[5] = [0,1]; # f range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [0,1]; # k range\n", - " emname = ['di','cfs','cats','crdi','cess','cbuf','jd','cen','cfm','kjd']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('di');\n", - " make[1] = sympify('fs + 2.1 - 0.002 *T + 0.045 *P');\n", - " make[2] = sympify('cats');\n", - " make[3] = sympify('d_cats + kos - jd - 4.9 ');\n", - " make[4] = sympify('d_cats + acm - jd - 3.45');\n", - " make[5] = sympify('d_cats + 1/2 *e_per + 1/2* ru - 1/2* cor - 16.2 - 0.0012* T - 0.005 *P');\n", - " make[6] = sympify('jd');\n", - " make[7] = sympify('en + 3.5 - 0.002 *T + 0.048 *P ');\n", - " make[8] = sympify('1/2 *en + 1/2 *fs - 1.6 - 0.002 *T + 0.0465* P');\n", - " make[9] = sympify('jd - abh + san + 11.7 + 0.6* P '); \n", - " \n", - " p[0] = sympify('1 - k - n - o - y');\n", - " p[1] = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-cr - f + y - 2*t');\n", - " p[3] = sympify('cr');\n", - " p[4] = sympify('f');\n", - " p[5] = sympify('2*t');\n", - " p[6] = sympify('n');\n", - " p[7] = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " p[8] = sympify('-x - 2*q + 2*k*q + 2*n*q + (-2*q)*t + k*x + n*x + o*x + (-t)*x + 2*q*y + x*y');\n", - " p[9] = sympify('k');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 25.8;\n", - " W[1] = 13.0 - 0.06*P;\n", - " W[2] = 8.0;\n", - " W[3] = 8.0;\n", - " W[4] = 8.0;\n", - " W[5] = 26.0;\n", - " W[6] = 29.8;\n", - " W[7] = 20.6;\n", - " W[8] = 26.0;\n", - " \n", - " W[9] = 25.0 - 0.10*P;\n", - " W[10] = 38.3;\n", - " W[11] = 43.3;\n", - " W[12] = 24.0;\n", - " W[13] = 24.0;\n", - " W[14] = 2.3;\n", - " W[15] = 3.5;\n", - " W[16] = 24.0;\n", - " \n", - " W[17] = 2.0;\n", - " W[18] = 2.0;\n", - " W[19] = 6.0;\n", - " W[20] = 6.0;\n", - " W[21] = 45.2 - 0.35*P;\n", - " W[22] = 27.0 - 0.10*P;\n", - " W[23] = 6.0;\n", - " \n", - " W[24] = 2.0;\n", - " W[25] = 6.0;\n", - " W[26] = 3.0;\n", - " W[27] = 52.3;\n", - " W[28] = 40.3;\n", - " W[29] = 3.0;\n", - " \n", - " W[30] = 6.0;\n", - " W[31] = 3.0;\n", - " W[32] = 57.3;\n", - " W[33] = 45.3;\n", - " W[34] = 3.0;\n", - " \n", - " W[35] = 16.0;\n", - " W[36] = 24.0;\n", - " W[37] = 22.0;\n", - " W[38] = 16.0;\n", - " \n", - " W[39] = 40.0;\n", - " W[40] = 40.0;\n", - " W[41] = 28.0;\n", - " \n", - " W[42] = 4.0;\n", - " W[43] = 40.0;\n", - " W[44] = 40.0;\n", - " v[0] = 1.20;\n", - " v[1] = 1.00;\n", - " v[2] = 1.90;\n", - " v[3] = 1.90;\n", - " v[4] = 1.90;\n", - " v[5] = 1.90;\n", - " v[6] = 1.20;\n", - " v[7] = 1.00;\n", - " v[8] = 1.00;\n", - " v[9] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - k - n - q + t - x - y + k*q + n*q + (-q)*t + k*x + n*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + k + n + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " xFeM2 = sympify('-q + k*q + n*q + (-q)*t + o*x + q*y');\n", - " xCaM2 = sympify('1 - k - n - o');\n", - " xNaM2 = sympify('n');\n", - " xKM2 = sympify('k');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xKM2, xSiT, xAlT];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xCaM2*xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1*xFeM2*xSiT**(1/2)');\n", - " idm[2] = sympify('1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[3] = sympify('1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[4] = sympify('1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[5] = sympify('2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[6] = sympify('xAlM1*xNaM2*xSiT**(1/2)');\n", - " idm[7] = sympify('xMgM1*xMgM2*xSiT**(1/2)');\n", - " idm[8] = sympify('xMgM1*xFeM2*xSiT**(1/2)');\n", - " idm[9] = sympify('xAlM1*xKM2*xSiT**(1/2)');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " gbase[9] = sympify('gb9');\n", - "\n", - " symb = ['x','y','o','n','q','f','cr','t','k']\n", - "\n", - " in_var = ['x','y','o','n','q','f','cr','t','k','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','ln']\n", - " in_sf = ['xMgM1', 'xFeM1', 'xAlM1', 'xFe3M1', 'xCrM1', 'xTiM1', 'xMgM2', 'xFeM2', 'xCaM2', 'xNaM2', 'xKM2', 'xSiT', 'xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def spn_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " \n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1.]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [0,1]; # t range\n", - " Range[4] = [-1,1]; # Q1 range\n", - " Range[5] = [-1,1]; # Q2 range\n", - " Range[6] = [-1,1]; # Q3 range\n", - "\n", - " emname = ['nsp','isp','nhc','ihc','nmt','imt','pcr','qndm']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('o_sp');\n", - " make[1] = sympify('o_sp + 23.6 - 0.005763 *T');\n", - " make[2] = sympify('o_herc');\n", - " make[3] = sympify('o_herc + 23.6 - 0.005763 *T');\n", - " make[4] = sympify('e_mt + 0 + 0.005763* T');\n", - " make[5] = sympify('e_mt + 0.3');\n", - " make[6] = sympify('picr');\n", - " make[7] = sympify('qnd - 30');\n", - "\n", - " \n", - " p[0] = sympify('1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x');\n", - " p[1] = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x');\n", - " p[2] = sympify('1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y');\n", - " p[3] = sympify('-2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y');\n", - " p[4] = sympify('1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y');\n", - " p[5] = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " p[6] = sympify('c');\n", - " p[7] = sympify('t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = -8.2;\n", - " W[1] = 3.5;\n", - " W[2] = -13.0;\n", - " W[3] = 43.2;\n", - " W[4] = 49.1;\n", - " W[5] = -5.0;\n", - " W[6] = 22.5;\n", - " W[7] = 4.4;\n", - " W[8] = -6.0;\n", - " W[9] = 36.8;\n", - " W[10] = 20.0;\n", - " W[11] = 14.0;\n", - " W[12] = 21.5;\n", - " W[13] = -8.2;\n", - " W[14] = 18.1;\n", - " W[15] = 49.0;\n", - " W[16] = -19.0;\n", - " W[17] = 35.1;\n", - " W[18] = -4.0;\n", - " W[19] = 7.6;\n", - " W[20] = -11.0;\n", - " W[21] = 9.0;\n", - " W[22] = 18.1;\n", - " W[23] = 11.9;\n", - " W[24] = 62.2;\n", - " W[25] = -6.4;\n", - " W[26] = 24.3;\n", - " W[27] = 60.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgT = sympify('1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x');\n", - " xFeT = sympify('1/3*x + 2/3*Q2 + 1/3*t*x');\n", - " xAlT = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y');\n", - " xFe3T = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xMgM = sympify('1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x');\n", - " xFeM = sympify('-1/3*Q2 + 1/3*x + 1/3*t*x');\n", - " xAlM = sympify('2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y');\n", - " xFe3M = sympify('-1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xCrM = sympify('c');\n", - " xTiM = sympify('1/2*t');\n", - "\n", - " sf = [xMgT, xFeT, xAlT, xFe3T, xMgM, xFeM, xAlM, xFe3M, xCrM, xTiM];\n", - "\n", - " idm[0] = sympify(' xMgT*xAlM');\n", - " idm[1] = sympify('2*xAlT*xMgM**(.5)*xAlM**(.5)');\n", - " idm[2] = sympify(' xFeT*xAlM');\n", - " idm[3] = sympify('2*xAlT*xFeM**(.5)*xAlM**(.5)');\n", - " idm[4] = sympify(' xFeT*xFe3M');\n", - " idm[5] = sympify('2*xFe3T*xFeM**(.5)*xFe3M**(.5)');\n", - " idm[6] = sympify(' xMgT*xCrM');\n", - " idm[7] = sympify('2*xMgT*xMgM**(.5)*xTiM**(.5)');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - "\n", - " symb = ['x','y','c','t','Q1','Q2','Q3']\n", - "\n", - " in_var = ['x','y','c','t','Q1','Q2','Q3','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " in_sf = ['xMgT', 'xFeT', 'xAlT', 'xFe3T', 'xMgM', 'xFeM', 'xAlM', 'xFe3M', 'xCrM', 'xTiM'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def hb_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps_hb = symbols('eps')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " v = [0]*11\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # z range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [0,1]; # a range\n", - " Range[4] = [0,1]; # k range\n", - " Range[5] = [0,1]; # c range\n", - " Range[6] = [0,1]; # f range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [-1,1]; # Q1 range\n", - " Range[9] = [-1,1]; # Q2 range\n", - "\n", - " emname = ['tr','tsm','prgm','glm','cumm','grnm','a','b','mrb','kprg','tts']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('tr');\n", - " make[1] = sympify('ts+10');\n", - " make[2] = sympify('parg - 10');\n", - " make[3] = sympify('gl - 3');\n", - " make[4] = sympify('cumm');\n", - " make[5] = sympify('grun - 3');\n", - " make[6] = sympify('3/7 *cumm + 4/7 *grun - 11.2');\n", - " make[7] = sympify('2/7 *cumm + 5/7 *grun - 13.8');\n", - " make[8] = sympify('gl - gr + andr');\n", - " make[9] = sympify('mu - pa + parg - 7.06 + 0.02 *T');\n", - " make[10] = sympify('- 2 *dsp + 2 *ru + ts + 95');\n", - "\n", - " \n", - " p[0] = sympify('-1/2*a + c - f - t - y + z');\n", - " p[1] = sympify('-1/2*a + f + y - z');\n", - " p[2] = sympify('a + (-a)*k');\n", - " p[3] = sympify('-f + z');\n", - " p[4] = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z');\n", - " p[5] = sympify('x - 2*Q2 - 5/2*Q1 + 2*f*Q2 + 2*Q2*t + c*x + (-f)*x + (-t)*x + 2*Q2*y + (-x)*y + x*z');\n", - " p[6] = sympify('Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " p[7] = sympify('2*Q2 + 3/2*Q1 + (-2*f)*Q2 + (-2*Q2)*t + (-c)*x + f*x + t*x + (-2*Q2)*y + x*y + (-x)*z');\n", - " p[8] = sympify('f');\n", - " p[9] = sympify('a*k');\n", - " p[10] = sympify('t'); \n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 20.0;\n", - " W[1] = 25.0;\n", - " W[2] = 65.0;\n", - " W[3] = 45.0;\n", - " W[4] = 75.0;\n", - " W[5] = 57.0;\n", - " W[6] = 63.0;\n", - " W[7] = 52.0;\n", - " W[8] = 30.0;\n", - " W[9] = 85.0;\n", - " W[10] = -40.0;\n", - " W[11] = 25.0;\n", - " W[12] = 70.0;\n", - " W[13] = 80.0;\n", - " W[14] = 70.0;\n", - " W[15] = 72.5;\n", - " W[16] = 20.0;\n", - " W[17] = -40.0;\n", - " W[18] = 35.0;\n", - " W[19] = 50.0;\n", - " W[20] = 90.0;\n", - " W[21] = 106.7;\n", - " W[22] = 94.8;\n", - " W[23] = 94.8;\n", - " W[24] = 40.0;\n", - " W[25] = 8.0;\n", - " W[26] = 15.0;\n", - " W[27] = 100.0;\n", - " W[28] = 113.5;\n", - " W[29] = 100.0;\n", - " W[30] = 111.2;\n", - " W[31] = 0.0;\n", - " W[32] = 54.0;\n", - " W[33] = 75.0;\n", - " W[34] = 33.0;\n", - " W[35] = 18.0;\n", - " W[36] = 23.0;\n", - " W[37] = 80.0;\n", - " W[38] = 87.0;\n", - " W[39] = 100.0;\n", - " W[40] = 12.0;\n", - " W[41] = 8.0;\n", - " W[42] = 91.0;\n", - " W[43] = 96.0;\n", - " W[44] = 65.0;\n", - " W[45] = 20.0;\n", - " W[46] = 80.0;\n", - " W[47] = 94.0;\n", - " W[48] = 95.0;\n", - " W[49] = 90.0;\n", - " W[50] = 94.0;\n", - " W[51] = 95.0;\n", - " W[52] = 50.0;\n", - " W[53] = 50.0;\n", - " W[54] = 35.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.50;\n", - " v[2] = 1.70;\n", - " v[3] = 0.80;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 0.80;\n", - " v[9] = 1.70;\n", - " v[10] = 1.50;\n", - "\n", - " # Site fractions\n", - " xvA = sympify('1 - a');\n", - " xNaA = sympify('a + (-a)*k');\n", - " xKA = sympify('a*k');\n", - " xMgM13 = sympify('1 + Q1 - x');\n", - " xFeM13 = sympify('-Q1 + x');\n", - " xMgM2 = sympify('1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y');\n", - " xFeM2 = sympify('-Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y');\n", - " xAlM2 = sympify('y');\n", - " xFe3M2 = sympify('f');\n", - " xTiM2 = sympify('t');\n", - " xCaM4 = sympify('c');\n", - " xMgM4 = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2 *t + c*x + Q2*y + x*z');\n", - " xFeM4 = sympify('Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " xNaM4 = sympify('z');\n", - " xSiT1 = sympify('1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a');\n", - " xAlT1 = sympify('1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " sf = [xvA, xNaA, xKA, xMgM13, xFeM13, xMgM2, xFeM2, xAlM2, xFe3M2, xTiM2, xCaM4, xMgM4, xFeM4, xNaM4, xSiT1, xAlT1, xOHV, xOV];\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2');\n", - " idm[1] = sympify('2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[2] = sympify('8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[3] = sympify('xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2');\n", - " idm[4] = sympify('xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2');\n", - " idm[5] = sympify('xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[6] = sympify('xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[7] = sympify('xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[8] = sympify('xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2');\n", - " idm[9] = sympify('8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[10] = sympify('2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " gbase[9] = sympify('gb9');\n", - " gbase[10] = sympify('gb10');\n", - " \n", - " symb = ['x','y','z','a','k','c','f','t','Q1','Q2']\n", - "\n", - " in_var = ['x','y','z','a','k','c','f','t','Q1','Q2','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','ln']\n", - " in_sf = ['xvA', 'xNaA', 'xKA', 'xMgM13', 'xFeM13', 'xMgM2', 'xFeM2', 'xAlM2', 'xFe3M2', 'xTiM2', 'xCaM4', 'xMgM4', 'xFeM4', 'xNaM4', 'xSiT1', 'xAlT1', 'xOHV', 'xOV'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ilm_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " make = [0]*n_em;\n", - " make[0] = sympify('d_ilm');\n", - " make[1] = sympify('d_ilm');\n", - " make[2] = sympify('d_hem');\n", - "\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('x - q');\n", - " p[2] = sympify('1 - x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 15.6;\n", - " W[1] = 26.6;\n", - " W[2] = 11.0; \n", - " v = 0.0; \n", - "\n", - " # Site fractions\n", - " xFe2A = sympify('1/2*x + 1/2*q');\n", - " xTiA = sympify('1/2*x - 1/2*q');\n", - " xFe3A = sympify('1 - x');\n", - " xFe2B = sympify('1/2*x - 1/2*q');\n", - " xTiB = sympify('1/2*x + 1/2*q');\n", - " xFe3B = sympify('1 - x');\n", - "\n", - " sf = [xFe2A, xTiA, xFe3A, xFe2B, xTiB, xFe3B];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xFe2A*xTiB');\n", - " idm[1] = sympify('4.*xFe2A**(0.5)*xTiA**(0.5)*xFe2B**(0.5)*xTiB**(0.5)');\n", - " idm[2] = sympify('xFe3A*xFe3B');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['x','q']\n", - "\n", - " in_var = ['x','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFe2A', 'xTiA', 'xFe3A', 'xFe2B', 'xTiB', 'xFe3B']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make\n", - "\n", - "def ilm_TJBH_2019_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " emname = ['oilm','dilm','dhem']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('o_ilm');\n", - " make[1] = sympify('d_ilm + 1.9928 - 0.0021 *T');\n", - " make[2] = sympify('e_hem');\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('i - q');\n", - " p[2] = sympify('1 - i');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 7.05;\n", - " W[1] = 14.3;\n", - " W[2] = 7.25; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeA = sympify('1/2*i + 1/2*q');\n", - " xTiA = sympify('1/2*i - 1/2*q');\n", - " xFe3A = sympify('1 - i');\n", - " xFeB = sympify('1/2*i - 1/2*q');\n", - " xTiB = sympify('1/2*i + 1/2*q');\n", - " xFe3B = sympify('1 - i');\n", - "\n", - " sf = [xFeA, xTiA, xFe3A, xFeB, xTiB, xFe3B];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xFeA**(0.5)*xTiB**(0.5)');\n", - " idm[1] = sympify('2.*xFeA**(0.25)*xTiA**(0.25)*xFeB**(0.25)*xTiB**(0.25)');\n", - " idm[2] = sympify('xFe3A**(0.5)*xFe3B**(0.5)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['i','q']\n", - "\n", - " in_var = ['i','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeA', 'xTiA', 'xFe3A', 'xFeB', 'xTiB', 'xFe3B'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n" - ] - }, - { - "cell_type": "code", - "execution_count": 110, - "metadata": { - "code_folding": [ - 2, - 136, - 212, - 336, - 438, - 511, - 626, - 741, - 869, - 966, - 1048, - 1143, - 1282, - 1447, - 1543 - ] - }, - "outputs": [], - "source": [ - "# ss database metapelite _mp n=16\n", - "\n", - "def liq_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " Range[6] = [0,1];\n", - "\n", - " emname = ['q4L','abL','kspL','anL','slL','fo2L','fa2L','h2oL']\n", - " make = [0]*n_em\n", - " make[0] = sympify('4.0 *qL')\n", - " make[1] = sympify('abL')\n", - " make[2] = sympify('kspL')\n", - " make[3] = sympify('anL')\n", - " make[4] = sympify('8/5* silL - 23')\n", - " make[5] = sympify('2 *foL - 10')\n", - " make[6] = sympify('2 *faL - 9 - 1.3* P')\n", - " make[7] = sympify('h2oL')\n", - "\n", - " \n", - " p[0] = sympify('q');\n", - " p[1] = sympify('fsp*na');\n", - " p[2] = sympify('fsp*(1 - na)');\n", - " p[3] = sympify('an');\n", - " p[4] = sympify('1 - q - fsp - an - ol - h2o');\n", - " p[5] = sympify('ol*(1 - xc)');\n", - " p[6] = sympify('ol*xc');\n", - " p[7] = sympify('h2o');\n", - " \n", - " # Site fractions\n", - " fac = sympify('1 - h2o');\n", - " pq = sympify('q');\n", - " xab = sympify('fsp*na');\n", - " xksp = sympify('fsp*(1 - na)');\n", - " pan = sympify('an');\n", - " psil = sympify('1 - q - fsp - an - ol - h2o');\n", - " pol = sympify('ol');\n", - " xFe = sympify('xc');\n", - " xMg = sympify('1 - xc');\n", - " ph2o = sympify('h2o');\n", - "\n", - " sf = [fac,pq,xab,xksp,pan,psil,pol,xFe,xMg,ph2o];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12. - 0.4*P\n", - " W[1] = -2. - 0.5*P\n", - " W[2] = 5.\n", - " W[3] = 12.\n", - " W[4] = 12. - 0.4*P\n", - " W[5] = 14.\n", - " W[6] = 17. - 0.5*P\n", - " W[7] = -6. + 3.*P\n", - " W[8] = 0.\n", - " W[9] = 12.\n", - " W[10] = 10.\n", - " W[11] = 2.\n", - " W[12] = -1.5 - 0.3*P\n", - " W[13] = 0. - 1.*P\n", - " W[14] = 12.\n", - " W[15] = 12.\n", - " W[16] = 12.\n", - " W[17] = 9.5 - 0.3*P\n", - " W[18] = 0.\n", - " W[19] = 0.\n", - " W[20] = 0.\n", - " W[21] = 7.5 - 0.5*P\n", - " W[22] = 12.\n", - " W[23] = 12.\n", - " W[24] = 11.\n", - " W[25] = 18.\n", - " W[26] = 11 - 0.5*P\n", - " W[27] = 12.\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('fac*pq');\n", - " idm[1] = sympify('fac*xab');\n", - " idm[2] = sympify('fac*xksp');\n", - " idm[3] = sympify('fac*pan');\n", - " idm[4] = sympify('fac*psil');\n", - " idm[5] = sympify('fac*pol*xMg**5');\n", - " idm[6] = sympify('fac*pol*xFe**5');\n", - " idm[7] = sympify('ph2o**2');\n", - "\n", - " sym_sf = ['fac', 'pq', 'xab', 'xksp', 'pan', 'psil', 'pol', 'xFe', 'xMg', 'ph2o'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - "\n", - " symb = ['q','fsp','na','an','ol','xc','h2o']\n", - " \n", - " cv[0] = 'q = p0';\n", - " cv[1] = 'an = p3';\n", - " cv[2] = 'h2o = p7';\n", - " cv[3] = 'fsp = p1 + p2';\n", - " cv[4] = 'na = p1/fsp';\n", - " cv[5] = 'ol = 1.0 - q - fsp - an - h2o - p4';\n", - " cv[6] = 'xc = p6/ol';\n", - "\n", - " \n", - " in_var = ['q','fsp','na','an','ol','xc','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " in_sf = ['fac', 'pq', 'xab', 'xksp', 'pan', 'psil', 'pol', 'xFe', 'xMg', 'ph2o'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def pl4tr_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " \n", - " emname = ['ab','an','san']\n", - " make = [0]*n_em\n", - " make[0] = sympify('ab')\n", - " make[1] = sympify('an')\n", - " make[2] = sympify('san')\n", - "\n", - " \n", - " p[0] = sympify('1-k-ca');\n", - " p[1] = sympify('ca');\n", - " p[2] = sympify('k');\n", - "\n", - " \n", - " # Site fractions\n", - " xNaA = sympify('1 - ca - k');\n", - " xCaA =sympify(' ca');\n", - " xKA = sympify('k');\n", - " xAlTB = sympify('1/4 + 1/4*ca');\n", - " xSiTB = sympify('3/4 - 1/4*ca');\n", - " \n", - " sf = [xNaA,xCaA,xKA,xAlTB,xSiTB];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 14.6 - 0.00935*T - 0.04*P\n", - " W[1] = 24.1 - 0.00957*T + 0.338*P\n", - " W[2] = 48.5 - 0.13*P\n", - " v[0] = 0.674\n", - " v[1] = 0.55\n", - " v[2] = 1.0\n", - " \n", - " idm[0] = sympify('1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - " idm[1] = sympify('2*xCaA*xAlTB**(1/2)*xSiTB**(1/2)');\n", - " idm[2] = sympify('1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - "\n", - " sym_sf = ['xNaA','xCaA','xKA','xAlTB','xSiTB'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['ca','k']\n", - " \n", - " cv[0] = 'k = p2';\n", - " cv[1] = 'ca = p1';\n", - "\n", - " in_var = ['ca','k','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xNaA','xCaA','xKA','xAlTB','xSiTB'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def bi_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 7\n", - "\n", - " W = [0]*21\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " \n", - " emname = ['phl','annm','obi','east','tbi','fbi','mmbi']\n", - " make = [0]*n_em \n", - " make[0] = sympify('phl');\n", - " make[1] = sympify('ann - 3');\n", - " make[2] = sympify('1/3* ann + 2/3 *phl - 3');\n", - " make[3] = sympify('east');\n", - " make[4] = sympify('phl - br + ru + 55');\n", - " make[5] = sympify('east - 1/2* gr + 1/2* andr - 3');\n", - " make[6] = sympify('mnbi - 7.89');\n", - "\n", - " p[0] = sympify('1 - f - m - t - xc - y - 2/3*q + f*xc + 3*m*xc + t*xc + xc*y');\n", - " p[1] = sympify('-1/3*q + xc');\n", - " p[2] = sympify('q + (-f)*xc + (-3*m)*xc + (-t)*xc + (-xc)*y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('t');\n", - " p[5] = sympify('f');\n", - " p[6] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xMgM3 = sympify(' 1 - f - m - t - xc - y - 2/3*q + f*xc + 3*m*xc + t*xc + xc*y');\n", - " xMnM3 = sympify('m');\n", - " xFeM3 = sympify('xc + 2/3*q + (-f)*xc + (-3*m)*xc + (-t)*xc + (-xc)*y');\n", - " xFe3M3 = sympify('f');\n", - " xTiM3 = sympify('t');\n", - " xAlM3 = sympify('y');\n", - " xMgM12 = sympify('1 + 1/3*q - m - xc');\n", - " xMnM12 = sympify('m');\n", - " xFeM12 = sympify('-1/3*q + xc');\n", - " xSiT = sympify('1/2 - 1/2*f - 1/2*y');\n", - " xAlT = sympify('1/2 + 1/2*f + 1/2*y');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - "\n", - " sf = [xMgM3,xMnM3,xFeM3,xFe3M3,xTiM3,xAlM3,xMgM12,xMnM12,xFeM12,xSiT,xAlT,xOHV,xOV];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12\n", - " W[1] = 4\n", - " W[2] = 10\n", - " W[3] = 30\n", - " W[4] = 8\n", - " W[5] = 9\n", - " W[6] = 8\n", - " W[7] = 15\n", - " W[8] = 32\n", - " W[9] = 13.6\n", - " W[10] = 6.3\n", - " W[11] = 7\n", - " W[12] = 24\n", - " W[13] = 5.6\n", - " W[14] = 8.1\n", - " W[15] = 40\n", - " W[16] = 1\n", - " W[17] = 13\n", - " W[18] = 40\n", - " W[19] = 30\n", - " W[20] = 11.6\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('4*xMgM3 *xMgM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[1] = sympify('4*xFeM3 *xFeM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[2] = sympify('4*xFeM3 *xMgM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[3] = sympify('xAlM3 *xMgM12**2 *xAlT**2 *xOHV**2');\n", - " idm[4] = sympify('4*xTiM3 *xMgM12**2 *xSiT *xAlT *xOV**2');\n", - " idm[5] = sympify('xFe3M3 *xMgM12**2 *xAlT**2 *xOHV**2');\n", - " idm[6] = sympify('4*xMnM3 *xMnM12**2 *xSiT *xAlT *xOHV**2');\n", - "\n", - "\n", - " sym_sf = ['xMgM3','xMnM3','xFeM3','xFe3M3','xTiM3','xAlM3','xMgM12','xMnM12','xFeM12','xSiT','xAlT','xOHV','xOV'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - "\n", - " symb = ['xc','m','y','f','t','q']\n", - " \n", - " cv[0] = 'm = p6';\n", - " cv[1] = 'f = p5';\n", - " cv[2] = 't = p4';\n", - " cv[3] = 'y = p3';\n", - " cv[4] = 'q = 3.0*(-f*p1 + f - 3.0*m*p1 + m + p0 - p1*t - p1*y + p1 + t + y - 1.0)/(f + 3.0*m + t + y - 3.0)';\n", - " cv[5] = 'xc = (-p2 + q)/(f + 3.0*m + t + y)';\n", - " \n", - " in_var = ['xc','m','y','f','t','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','ln']\n", - " \n", - " in_sf = ['xMgM3','xMnM3','xFeM3','xFe3M3','xTiM3','xAlM3','xMgM12','xMnM12','xFeM12','xSiT','xAlT','xOHV','xOV'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def g_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1]; \n", - " \n", - " emname = ['py','alm','spss','gr','kho']\n", - " make = [0]*n_em\n", - " make[0] = sympify('py')\n", - " make[1] = sympify('alm')\n", - " make[2] = sympify('spss')\n", - " make[3] = sympify('gr')\n", - " make[4] = sympify('py - gr + andr + 27')\n", - " \n", - " \n", - " p[0] = sympify('1 - f - m - xc - z + m*xc + xc*z');\n", - " p[1] = sympify('xc + (-m) *xc + (-xc) *z');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('z');\n", - " p[4] = sympify('f');\n", - "\n", - " \n", - " # Site fractions\n", - " xMgX = sympify('1 - m - xc - z + m*xc + xc*z');\n", - " xFeX = sympify('xc + (-m) *xc + (-xc) *z');\n", - " xMnX = sympify('m');\n", - " xCaX = sympify('z');\n", - " xAlY = sympify('1 - f');\n", - " xFe3Y = sympify('f');\n", - "\n", - " sf = [xMgX,xFeX,xMnX,xCaX,xAlY,xFe3Y];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 2.5\n", - " W[1] = 2.0\n", - " W[2] = 31.0\n", - " W[3] = 5.4\n", - " W[4] = 2.0\n", - " W[5] = 5.0\n", - " W[6] = 22.6\n", - " W[7] = 0.0\n", - " W[8] = 29.4\n", - " W[9] = -15.3\n", - " \n", - " v[0] = 1.0\n", - " v[1] = 1.0\n", - " v[2] = 1.0\n", - " v[3] = 2.7\n", - " v[4] = 1.0\n", - "\n", - " \n", - " idm[0] = sympify('xMgX**3 *xAlY**2');\n", - " idm[1] = sympify('xFeX**3 *xAlY**2');\n", - " idm[2] = sympify('xMnX**3 *xAlY**2');\n", - " idm[3] = sympify('xCaX**3 *xAlY**2');\n", - " idm[4] = sympify('xMgX**3 *xFe3Y**2');\n", - "\n", - "\n", - " sym_sf = ['xMgX','xFeX','xMnX','xCaX','xAlY','xFe3Y'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - "\n", - " symb = ['xc','z','m','f']\n", - " \n", - " cv[0] = 'f = p4';\n", - " cv[1] = 'z = p3';\n", - " cv[2] = 'm = p2';\n", - " cv[3] = 'xc = p1/(1.0 - m - z)';\n", - "\n", - " in_var = ['xc','z','m','f','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgX','xFeX','xMnX','xCaX','xAlY','xFe3Y'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ep_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,0.5];\n", - " \n", - " emname = ['cz','ep','fep']\n", - " make = [0]*n_em\n", - " make[0] = sympify('cz')\n", - " make[1] = sympify('ep')\n", - " make[2] = sympify('fep')\n", - "\n", - "\n", - " p[0] = sympify(' 1 - f - q');\n", - " p[1] = sympify(' 2*q');\n", - " p[2] = sympify(' f - q');\n", - "\n", - " # Site fractions\n", - " xFeM1 = sympify('f - q');\n", - " xAlM1 = sympify('1 - f + q');\n", - " xFeM3 = sympify('f + q');\n", - " xAlM3 = sympify('1 - f - q');\n", - " \n", - " sf = [xFeM1,xAlM1,xFeM3,xAlM3];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 1\n", - " W[1] = 3\n", - " W[2] = 1\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xAlM1 *xAlM3');\n", - " idm[1] = sympify('xAlM1 *xFeM3');\n", - " idm[2] = sympify('xFeM1 *xFeM3');\n", - "\n", - " sym_sf = ['xFeM1','xAlM1','xFeM3','xAlM3'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['f','q']\n", - " \n", - " cv[0] = 'q = p1/2.0';\n", - " cv[1] = 'f = p2 + q';\n", - " \n", - " in_var = ['f','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeM1','xAlM1','xFeM3','xAlM3'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ma_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " \n", - " emname = ['mut','celt','fcelt','pat','ma','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu + 1')\n", - " make[1] = sympify('cel + 5')\n", - " make[2] = sympify('fcel + 5')\n", - " make[3] = sympify('pa + 4')\n", - " make[4] = sympify('ma')\n", - " make[5] = sympify('mu - 1/2 *gr + 1/2 *andr + 25')\n", - "\n", - " \n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1 - xc - y + xc *y');\n", - " p[2] = sympify('xc + (-xc) *y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xKA = sympify('1 - c - n');\n", - " xNaA = sympify(' n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1 - xc - y + xc *y');\n", - " xFeM2A = sympify('xc + (-xc) *y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1 - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1 - 1/2 *c - 1/2 *y');\n", - " xAlT1 = sympify('1/2 *c + 1/2 *y');\n", - "\n", - " sf = [xKA,xNaA,xCaA,xMgM2A,xFeM2A,xAlM2A,xAlM2B,xFe3M2B,xSiT1,xAlT1];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0 + 0.2 *P\n", - " W[1] = 0 + 0.2 *P\n", - " W[2] = 10.12 + 0.0034 *T + 0.353 *P\n", - " W[3] = 34\n", - " W[4] = 0\n", - " W[5] = 0\n", - " W[6] = 45 + 0.25 *P\n", - " W[7] = 50\n", - " W[8] = 0\n", - " W[9] = 45 + 0.25 *P\n", - " W[10] = 50\n", - " W[11] = 0\n", - " W[12] = 18\n", - " W[13] = 30\n", - " W[14] = 35\n", - "\n", - " v[0] = 0.63\n", - " v[1] = 0.63\n", - " v[2] = 0.63\n", - " v[3] = 0.37\n", - " v[4] = 0.63\n", - " v[5] = 0.63\n", - "\n", - " idm[0] = sympify('4*xKA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[1] = sympify('xKA *xMgM2A *xAlM2B *xSiT1**2');\n", - " idm[2] = sympify('xKA *xFeM2A *xAlM2B *xSiT1**2');\n", - " idm[3] = sympify('4*xNaA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[4] = sympify('xCaA *xAlM2A *xAlM2B *xAlT1**2');\n", - " idm[5] = sympify('4*xKA *xAlM2A *xFe3M2B *xSiT1 *xAlT1');\n", - "\n", - " sym_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " symb = ['xc','y','f','n','c']\n", - " \n", - " cv[0] = 'f = p5';\n", - " cv[1] = 'c = p4';\n", - " cv[2] = 'n = p3';\n", - " cv[3] = 'y = p0 + c + n + f';\n", - " cv[4] = 'xc = p2/(1.0-y)';\n", - " \n", - " in_var = ['xc','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb,cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mu_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " \n", - " emname = ['mut','cel','fcel','pat','ma','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu')\n", - " make[1] = sympify('cel')\n", - " make[2] = sympify('fcel')\n", - " make[3] = sympify('pa')\n", - " make[4] = sympify('ma + 5')\n", - " make[5] = sympify('1/2 *andr - 1/2 *gr + mu + 25')\n", - "\n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1 - xc - y + xc *y');\n", - " p[2] = sympify('xc + (-xc) *y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xKA = sympify('1 - c - n');\n", - " xNaA =sympify(' n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1 - xc - y + xc* y');\n", - " xFeM2A = sympify('xc + (-xc) *y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1 - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1 - 1/2 *c - 1/2 *y');\n", - " xAlT1 = sympify('1/2 *c + 1/2 *y');\n", - "\n", - "\n", - " sf = [xKA,xNaA,xCaA,xMgM2A,xFeM2A,xAlM2A,xAlM2B,xFe3M2B,xSiT1,xAlT1];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0 + 0.2 *P\n", - " W[1] = 0 + 0.2 *P\n", - " W[2] = 10.12 + 0.0034 *T + 0.353 *P\n", - " W[3] = 35\n", - " W[4] = 0\n", - " W[5] = 0\n", - " W[6] = 45 + 0.25 *P\n", - " W[7] = 50\n", - " W[8] = 0\n", - " W[9] = 45 + 0.25 *P\n", - " W[10] = 50\n", - " W[11] = 0\n", - " W[12] = 15\n", - " W[13] = 30\n", - " W[14] = 35\n", - "\n", - " v[0] = 0.63\n", - " v[1] = 0.63\n", - " v[2] = 0.63\n", - " v[3] = 0.37\n", - " v[4] = 0.63\n", - " v[5] = 0.63\n", - "\n", - " idm[0] = sympify('4*xKA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[1] = sympify('xKA *xMgM2A *xAlM2B *xSiT1**2');\n", - " idm[2] = sympify('xKA *xFeM2A *xAlM2B *xSiT1**2');\n", - " idm[3] = sympify('4*xNaA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[4] = sympify('xCaA *xAlM2A *xAlM2B *xAlT1**2');\n", - " idm[5] = sympify('4*xKA *xAlM2A *xFe3M2B *xSiT1 *xAlT1');\n", - "\n", - " sym_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " symb = ['xc','y','f','n','c']\n", - " \n", - " cv[0] = 'f = p5';\n", - " cv[1] = 'c = p4';\n", - " cv[2] = 'n = p3';\n", - " cv[3] = 'y = p0 + c + n + f';\n", - " cv[4] = 'xc = p2/(1.0-y)';\n", - " \n", - " in_var = ['xc','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def opx_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 7\n", - "\n", - " W = [0]*21\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,2]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " \n", - " emname = ['en','fs','fm','mgts','fopx','mnopx','odi']\n", - " make = [0]*n_em\n", - " make[0] = sympify('en')\n", - " make[1] = sympify('fs')\n", - " make[2] = sympify('1/2 *en + 1/2 *fs - 6.6')\n", - " make[3] = sympify('mgts')\n", - " make[4] = sympify('mgts - 1/2* gr + 1/2 *andr + 2')\n", - " make[5] = sympify('2* pxmn + 6.68')\n", - " make[6] = sympify('di - 0.1 + 0.000211 *T + 0.005 *P')\n", - "\n", - " p[0] = sympify('1 - 1/2* q - c - f - m - xc - y + 1/2 *c* q + 1/2 *m *q + c* xc + m *xc');\n", - " p[1] = sympify('-1/2* q + xc + 1/2 *c* q + 1/2* m *q + (-f)* xc + (-m)* xc + (-xc) *y');\n", - " p[2] = sympify('q + (-c) *q + (-m) *q + (-c) *xc + f* xc + xc* y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('f');\n", - " p[5] = sympify('m');\n", - " p[6] = sympify('c');\n", - " \n", - " # Site fractions\n", - " xMgM1 = sympify('1 + 1/2 *q - f - m - xc - y + (-1/2 *c) *q + (-1/2 *m)* q + f *xc + m*xc + xc *y');\n", - " xFeM1 = sympify('-1/2* q + xc + 1/2* c *q + 1/2* m *q + (-f)* xc + (-m)* xc + (-xc)*y');\n", - " xMnM1 = sympify('m');\n", - " xFe3M1= sympify('f');\n", - " xAlM1 = sympify('y');\n", - " xMgM2 = sympify('1 - 1/2 *q - c - m - xc + 1/2 *c* q + 1/2 *m *q + c* xc + m*xc');\n", - " xFeM2 = sympify('1/2*q + xc + (-1/2 *c) *q + (-1/2 *m)* q + (-c) *xc + (-m)*xc');\n", - " xMnM2 = sympify('m');\n", - " xCaM2 = sympify('c');\n", - " xSiT = sympify('1 - 1/2* f - 1/2 *y');\n", - " xAlT = sympify('1/2 *f + 1/2* y');\n", - " sf = [xMgM1,xFeM1,xMnM1,xFe3M1,xAlM1,xMgM2,xFeM2,xMnM2,xCaM2,xAlT,xSiT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 7.\n", - " W[1] = 4.\n", - " W[2] = 13. - 0.15 *P\n", - " W[3] = 11. - 0.15* P\n", - " W[4] = 5.\n", - " W[5] = 32.2 + 0.12 *P\n", - " W[6] = 4.\n", - " W[7] = 13. - 0.15 *P\n", - " W[8] = 11.6 - 0.15 *P\n", - " W[9] = 4.2\n", - " W[10] = 25.54 + 0.084* P\n", - " W[11] = 17. - 0.15* P\n", - " W[12] = 15. - 0.15 *P\n", - " W[13] = 5.1\n", - " W[14] = 22.54 + 0.084 *P\n", - " W[15] = 1.\n", - " W[16] = 12. - 0.15 *P\n", - " W[17] = 75.4 - 0.94 *P\n", - " W[18] = 10.6 - 0.15 *P\n", - " W[19] = 73.4 - 0.94 *P\n", - " W[20] = 24.54 + 0.084* P\n", - "\n", - " v[0] = 1.\n", - " v[1] = 1.\n", - " v[2] = 1.\n", - " v[3] = 1.\n", - " v[4] = 1.\n", - " v[5] = 1.\n", - " v[6] = 1.2\n", - "\n", - " idm[0] = sympify('xMgM1 *xMgM2 *xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1 *xFeM2 *xSiT**(1/2)');\n", - " idm[2] = sympify('xMgM1 *xFeM2 *xSiT**(1/2)');\n", - " idm[3] = sympify('1.4142 *xAlM1 *xMgM2 *xAlT**(1/4) *xSiT**(1/4)');\n", - " idm[4] = sympify('1.4142 *xFe3M1 *xMgM2* xAlT**(1/4) *xSiT**(1/4)');\n", - " idm[5] = sympify('xMnM1 *xMnM2 *xSiT**(1/2)');\n", - " idm[6] = sympify('xMgM1 *xCaM2 *xSiT**(1/2)');\n", - "\n", - " sym_sf = ['xMgM1','xFeM1','xMnM1','xFe3M1','xAlM1','xMgM2','xFeM2','xMnM2','xCaM2','xAlT','xSiT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " \n", - " symb = ['xc','m','y','f','c','q']\n", - " \n", - " cv[0] = 'c = p6';\n", - " cv[1] = 'm = p5';\n", - " cv[2] = 'f = p4';\n", - " cv[3] = 'y = p3';\n", - " cv[4] = 'xc = (-2.0*p1 - p2)/(c + f + 2.0*m + y - 2.0)';\n", - " cv[5] = 'q = 2.0*(pow(c, 2) + 2.0*c*f + 3.0*c*m + c*p0 + 2.0*c*p1 + c*p2 + 2.0*c*y - 3.0*c + pow(f, 2) + 3.0*f*m + f*p0 + 2.0*f*y - 3.0*f + 2.0*pow(m, 2) + 2.0*m*p0 + 2.0*m*p1 + m*p2 + 3.0*m*y - 4.0*m + p0*y - 2.0*p0 - 2.0*p1 - p2 + pow(y, 2) - 3.0*y + 2.0)/(pow(c, 2) + c*f + 3.0*c*m + c*y - 3.0*c + f*m - f + 2.0*pow(m, 2) + m*y - 4.0*m - y + 2.0)';\n", - " \n", - " in_var = ['xc','m','y','f','c','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','ln']\n", - " \n", - " in_sf = ['xMgM1','xFeM1','xMnM1','xFe3M1','xAlM1','xMgM2','xFeM2','xMnM2','xCaM2','xAlT','xSiT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def sa_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [-1,1];\n", - " \n", - " emname = ['spr4','spr5','fspm','spro','ospr']\n", - " make = [0]*n_em\n", - " make[0] = sympify('spr4');\n", - " make[1] = sympify('spr5');\n", - " make[2] = sympify('fspr - 2');\n", - " make[3] = sympify('3/4 *fspr + 1/4 *spr4 - 3.5');\n", - " make[4] = sympify('1/2 *andr - 1/2 *gr + spr5 - 16');\n", - " \n", - " p[0] = sympify('1 - 1/4 *q - f - xc - y');\n", - " p[1] = sympify('y');\n", - " p[2] = sympify('xc - 3/4* q + (-f) *xc + (-xc)* y');\n", - " p[3] = sympify('q + f *xc + xc *y');\n", - " p[4] = sympify('f');\n", - "\n", - " # Site fractions\n", - " xMgM3 = sympify('1 - f - xc - y + 3/4 *q + f *xc + xc *y');\n", - " xFeM3 = sympify('xc - 3/4* q + (-f)* xc + (-xc)* y');\n", - " xFe3M3 = sympify('f');\n", - " xAlM3 = sympify('y');\n", - " xMgM456 = sympify('1 - 1/4* q - xc');\n", - " xFeM456 = sympify('1/4 *q + xc');\n", - " xSiT = sympify('1 - f - y');\n", - " xAlT = sympify('f + y');\n", - "\n", - "\n", - " sf = [xMgM3,xFeM3,xFe3M3,xAlM3,xMgM456,xFeM456,xSiT,xAlT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 10 - 0.02 *P\n", - " W[1] = 16\n", - " W[2] = 12\n", - " W[3] = 8 - 0.02 *P\n", - " W[4] = 19 - 0.02 *P\n", - " W[5] = 22 - 0.02 *P\n", - " W[6] = 1\n", - " W[7] = 4\n", - " W[8] = 17.6 - 0.02 *P\n", - " W[9] = 20 - 0.02 *P\n", - "\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xMgM3 *xMgM456**3 *xSiT');\n", - " idm[1] = sympify('xAlM3 *xMgM456**3 *xAlT');\n", - " idm[2] = sympify('xFeM3 *xFeM456**3 *xSiT');\n", - " idm[3] = sympify('xMgM3 *xFeM456**3 *xSiT');\n", - " idm[4] = sympify('xFe3M3 *xMgM456**3 *xAlT');\n", - "\n", - " sym_sf = ['xMgM3','xFeM3','xFe3M3','xAlM3','xMgM456','xFeM456','xSiT','xAlT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - "\n", - " symb = ['xc','y','f','q']\n", - " \n", - " cv[0] = 'f = p4';\n", - " cv[1] = 'y = p1';\n", - " cv[2] = 'xc = (4.0*f + 4.0*p0 + p3 + 4.0*y - 4.0)/(f + y - 4.0)';\n", - " cv[3] = 'q = 1.3333333333333333*(-4.0*pow(f, 2) - 4.0*f*p0 - f*p2 - f*p3 - 8.0*f*y + 8.0*f - 4.0*p0*y + 4.0*p0 - p2*y + 4.0*p2 - p3*y + p3 - 4.0*pow(y, 2) + 8.0*y - 4.0)/(f + y - 4.0)';\n", - " \n", - " in_var = ['xc','y','f','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgM3','xFeM3','xFe3M3','xAlM3','xMgM456','xFeM456','xSiT','xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cd_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1];\n", - " \n", - " emname = ['crd','fcrd','hcrd','mncd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('crd');\n", - " make[1] = sympify('fcrd');\n", - " make[2] = sympify('hcrd');\n", - " make[3] = sympify('e_mncrd - 4.21');\n", - "\n", - " \n", - " p[0] = sympify('1 - h - m - xc + m* xc');\n", - " p[1] = sympify('xc + (-m) *xc');\n", - " p[2] = sympify('h');\n", - " p[3] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xFeX = sympify('xc');\n", - " xMgX = sympify('1 - xc');\n", - " xMnX = sympify('m');\n", - " xH2OH = sympify('h');\n", - " xvH = sympify('1 - h');\n", - " \n", - " sf = [xFeX,xMgX,xMnX,xH2OH,xvH];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 8\n", - " W[1] = 0\n", - " W[2] = 6\n", - " W[3] = 9\n", - " W[4] = 7\n", - " W[5] = 6\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xMgX**2 *xvH');\n", - " idm[1] = sympify('xFeX**2 *xvH');\n", - " idm[2] = sympify('xMgX**2 *xH2OH');\n", - " idm[3] = sympify('xMnX**2 *xvH');\n", - " \n", - " sym_sf = ['xFeX','xMgX','xMnX','xH2OH','xvH'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " \n", - " symb = ['xc','m','h']\n", - "\n", - " cv[0] = 'm = p3';\n", - " cv[1] = 'h = p2';\n", - " cv[2] = 'xc = p1/(1.0 - m)';\n", - "\n", - " in_var = ['xc','m','h','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " in_sf = ['xFeX','xMgX','xMnX','xH2OH','xvH'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def st_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1]; \n", - " \n", - " emname = ['mstm','fst','mnstm','msto','mstt']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mst - 8.0');\n", - " make[1] = sympify('fst');\n", - " make[2] = sympify('mnst - 0.19');\n", - " make[3] = sympify('mst - gr + andr + 9.0');\n", - " make[4] = sympify('mst - cor + 3/2 *ru + 13.0');\n", - " \n", - " p[0] = sympify('1.0 - f - m - xc - 4.0/3.0* t + m *xc');\n", - " p[1] = sympify('xc + (-m)* xc');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('f');\n", - " p[4] = sympify('4.0/3.0* t');\n", - "\n", - " # Site fractions\n", - " xMgX = sympify('1.0 - m - xc + m *xc');\n", - " xFeX = sympify('xc + (-m)* xc');\n", - " xMnX = sympify('m');\n", - " xAlY = sympify('1.0 - f - 4.0/3.0* t');\n", - " xFe3Y= sympify('f');\n", - " xTiY = sympify('t');\n", - " xvY = sympify('1.0/3.0 *t');\n", - "\n", - " sf = [xMgX,xFeX,xMnX,xAlY,xFe3Y,xTiY,xvY];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 16.0\n", - " W[1] = 12.0\n", - " W[2] = 2.0\n", - " W[3] = 20.0\n", - " W[4] = 8.0\n", - " W[5] = 18.0\n", - " W[6] = 36.0\n", - " W[7] = 14.0\n", - " W[8] = 32.0\n", - " W[9] = 30.0\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xMgX**4.0 *xAlY**2.0');\n", - " idm[1] = sympify('xFeX**4.0 *xAlY**2.0');\n", - " idm[2] = sympify('xMnX**4.0 *xAlY**2.0');\n", - " idm[3] = sympify('xMgX**4.0* xFe3Y**2.0');\n", - " idm[4] = sympify('3.0792 *xMgX**4.0 *xTiY**(3.0/2.0) *xvY**(1.0/2.0)');\n", - "\n", - " sym_sf = ['xMgX','xFeX','xMnX','xAlY','xFe3Y','xTiY','xvY'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " \n", - " symb = ['xc','m','f','t']\n", - " \n", - " cv[0] = 't = p4/(4.0/3.0)';\n", - " cv[1] = 'f = p3';\n", - " cv[2] = 'm = p2';\n", - " cv[3] = 'xc = p1/(1.0 - m)';\n", - "\n", - " in_var = ['xc','m','f','t','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgX','xFeX','xMnX','xAlY','xFe3Y','xTiY','xvY'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def chl_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [-1,1];\n", - " Range[5] = [-1,1];\n", - " Range[6] = [-1,1];\n", - " \n", - " emname = ['clin','afchl','ames','daph','ochl1','ochl4','f3clin','mmchl']\n", - " make = [0]*n_em\n", - " make[0] = sympify('clin');\n", - " make[1] = sympify('afchl');\n", - " make[2] = sympify('ames');\n", - " make[3] = sympify('daph');\n", - " make[4] = sympify('afchl - clin + daph + 3.0');\n", - " make[5] = sympify('afchl - 1.0/5.0 *clin + 1/5* daph + 2.4');\n", - " make[6] = sympify('clin - 1.0/2.0* gr + 1.0/2.0 *andr + 2.0');\n", - " make[7] = sympify('mnchl - 5.67');\n", - "\n", - " \n", - " p[0] = sympify('-1/4 *q1 - m + 2*qal - 5/4 *q4 + 1/4 *m *q1 + 5/4* f *q4 + (-1/4 *q1)* qal + 5/4 *q4 *qal + (-f) *xc + m* xc + (-qal)* xc + 1/4 *q1 *y + 5/4* q4* y + (-xc)* y');\n", - " p[1] = sympify('1 - f - qal - y - 2*xc + 5/4 *q1 + 9/4 *q4 + (-5/4 *m)* q1 + (-9/4* f) *q4 + 5/4 *q1* qal + (-9/4 *q4)* qal + 2*f* xc + qal* xc + (-5/4* q1) *y + (-9/4 *q4)* y + 3*xc *y');\n", - " p[2] = sympify('-qal + y');\n", - " p[3] = sympify('1/4 *q1 + 5/4 *q4 + (-1/4 *m) *q1 + (-5/4* f) *q4 + 1/4* q1* qal + (-5/4 *q4)* qal + f* xc + (-m)* xc + qal* xc + (-1/4* q1)* y + (-5/4 *q4)* y + xc *y');\n", - " p[4] = sympify('-q4 + xc + f *q4 + q4 *qal + (-f) *xc + (-qal)* xc + q4 *y + (-xc)* y');\n", - " p[5] = sympify('xc - 5/4 *q1 - 5/4 *q4 + 5/4* m *q1 + 5/4* f *q4 + (-5/4 *q1)* qal + 5/4 *q4 *qal + (-f)* xc + 5/4* q1* y + 5/4 *q4 *y + (-2*xc) *y');\n", - " p[6] = sympify('f');\n", - " p[7] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xMgM1 = sympify('1 - m + q1 + qal - xc - y + (-m)* q1 + q1 *qal + m *xc + (-qal)*xc + (-q1) *y + xc* y');\n", - " xMnM1 = sympify('m');\n", - " xFeM1 = sympify('-q1 + xc + m* q1 + (-q1)* qal + (-m)* xc + qal* xc + q1 *y + (-xc)* y');\n", - " xAlM1 = sympify('-qal + y');\n", - " xMgM23 = sympify('1 - 1/4 *q1 - 1/4* q4 - m - xc + 1/4 *m *q1 + 1/4 *f *q4 + (-1/4 *q1) *qal + 1/4 *q4 *qal + m *xc + 1/4 *q1* y + 1/4 *q4* y');\n", - " xMnM23 = sympify('m');\n", - " xFeM23 = sympify('1/4* q1 + 1/4 *q4 + xc + (-1/4* m)* q1 + (-1/4 *f) *q4 + 1/4 *q1* qal + (-1/4 *q4)* qal + (-m)* xc + (-1/4 *q1)* y + (-1/4* q4)* y');\n", - " xMgM4 = sympify('1 - f + q4 - qal - xc - y + (-f)* q4 + (-q4) *qal + f *xc + qal *xc + (-q4)* y + xc *y');\n", - " xFeM4 = sympify('-q4 + xc + f* q4 + q4* qal + (-f) *xc + (-qal)* xc + q4* y + (-xc)* y');\n", - " xFe3M4 = sympify('f');\n", - " xAlM4 = sympify('qal + y');\n", - " xSiT2 = sympify('1 - 1/2 *f - y');\n", - " xAlT2 = sympify('1/2* f + y');\n", - "\n", - " # Here the xMnM1 sitefraction is not considered as it is redondant with xMnM23\n", - " sf = [xMgM1,xFeM1,xAlM1,xMgM23,xMnM23,xFeM23,xMgM4,xFeM4,xFe3M4,xAlM4,xSiT2,xAlT2];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 17.\n", - " W[1] = 17.\n", - " W[2] = 20.\n", - " W[3] = 30.\n", - " W[4] = 21.\n", - " W[5] = 2.\n", - " W[6] = 6.\n", - " W[7] = 16.\n", - " W[8] = 37.\n", - " W[9] = 20.\n", - " W[10] = 4.\n", - " W[11] = 15.\n", - " W[12] = 23.\n", - " W[13] = 30.\n", - " W[14] = 29.\n", - " W[15] = 13.\n", - " W[16] = 19.\n", - " W[17] = 17.\n", - " W[18] = 18.\n", - " W[19] = 33.\n", - " W[20] = 22.\n", - " W[21] = 4.\n", - " W[22] = 24.\n", - " W[23] = 28.6\n", - " W[24] = 19.\n", - " W[25] = 19.\n", - " W[26] = 22.\n", - " W[27] = 8.\n", - "\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('4*xMgM1 *xMgM23**4 *xAlM4 *xSiT2 *xAlT2');\n", - " idm[1] = sympify('xMgM1 *xMgM23**4 *xMgM4 *xSiT2**2');\n", - " idm[2] = sympify('xAlM1 *xMgM23**4 *xAlM4 *xAlT2**2');\n", - " idm[3] = sympify('4*xFeM1 *xFeM23**4 *xAlM4* xSiT2 *xAlT2');\n", - " idm[4] = sympify('xMgM1 *xFeM23**4 *xFeM4 *xSiT2**2');\n", - " idm[5] = sympify('xFeM1 *xMgM23**4 *xMgM4 *xSiT2**2');\n", - " idm[6] = sympify('4*xMgM1 *xMgM23**4 *xFe3M4 *xSiT2 *xAlT2');\n", - " idm[7] = sympify('4*xMnM23 *xMnM23**4 *xAlM4* xSiT2* xAlT2');\n", - " \n", - " sym_sf = ['xMgM1','xFeM1','xAlM1','xMgM23','xMnM23','xFeM23','xMgM4','xFeM4','xFe3M4','xAlM4','xSiT2','xAlT2'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - "\n", - " symb = ['xc','y','f','m','qal','q1','q4']\n", - " \n", - " cv[0] = 'f = p6';\n", - " cv[1] = 'm = p7';\n", - " cv[2] = 'qal = (m + 1.0 - f -(p1 - p3+p5-p0 + p2+p4))/4.0';\n", - " cv[3] = 'y = p2 + qal';\n", - " cv[4] = 'xc = (-2.0*qal + m + p0 - 4.0*p3 - 5.0*p4 - p5)/(f + 5.0*m + 2.0*y - 6.0)';\n", - " cv[5] = 'q4 = (-2.0*pow(qal,2.0) - 2.0*qal*f + qal*m + qal*p0 - 4.0*qal*p3 - 5.0*qal*p4 - qal*p5 - 2.0*qal*y + 2.0*qal + f*m + f*p0 - 4.0*f*p3 - 4.0*f*p4 - f*p5 + 5.0*m*p4 + m*y - m + p0*y - p0 - 4.0*p3*y + 4.0*p3 - 3.0*p4*y - p4 - p5*y + p5)/(qal*f + 5.0*qal*m + 2.0*qal*y - 6.0*qal + pow(f,2.0) + 5.0*f*m + 3.0*f*y - 7.0*f + 5.0*m*y - 5.0*m + 2.0*pow(y,2.0) - 8.0*y + 6.0)';\n", - " cv[6] = 'q1 = (10.0*pow(qal,2.0) - 2.0*qal*f - 25.0*qal*m - 5.0*qal*p0 + 20.0*qal*p3 + 25.0*qal*p4 + 5.0*qal*p5 - 14.0*qal*y + 22.0*qal - 4.0*pow(f,2.0) - 21.0*f*m - f*p0 - 4.0*f*p1 + 4.0*f*p3 - 4.0*f*p4 + f*p5 - 12.0*f*y + 28.0*f - 20.0*m*p1 - 45.0*m*p4 - 17.0*m*y + 21.0*m + 3.0*p0*y + p0 - 8.0*p1*y + 24.0*p1 - 12.0*p3*y - 4.0*p3 - 33.0*p4*y + 49.0*p4 - 3.0*p5*y - p5 - 8.0*pow(y,2.0) + 32.0*y - 24.0)/(5.0*(-qal*f - 5.0*qal*m - 2.0*qal*y + 6.0*qal + f*m + f*y - f + 5.0*pow(m,2.0) + 7.0*m*y - 11.0*m + 2.0*pow(y,2.0) - 8.0*y + 6.0))';\n", - "\n", - " in_var = ['xc','y','f','m','qal','q1','q4','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - "\n", - " in_sf = ['xMgM1','xFeM1','xAlM1','xMgM23','xMnM23','xFeM23','xMgM4','xFeM4','xFe3M4','xAlM4','xSiT2','xAlT2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ctd_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1];\n", - " \n", - " emname = ['mctd','fctd','mnct','ctdo']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mctd');\n", - " make[1] = sympify('fctd');\n", - " make[2] = sympify('mnctd + 0.66');\n", - " make[3] = sympify('mctd + 1/4 *andr - 1/4 *gr + 13.5');\n", - " \n", - " p[0] = sympify('1 - f - m - xc + m *xc');\n", - " p[1] = sympify('xc + (-m) *xc');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xAlM1A = sympify('1 - f');\n", - " xFe3M1A = sympify('f');\n", - " xFeM1B = sympify('xc + (-m) *xc');\n", - " xMgM1B = sympify('1 - m - xc + m *xc');\n", - " xMnM1B = sympify('m');\n", - "\n", - " sf = [xAlM1A,xFe3M1A,xFeM1B,xMgM1B,xMnM1B];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 4\n", - " W[1] = 3\n", - " W[2] = 1\n", - " W[3] = 3\n", - " W[4] = 5\n", - " W[5] = 4\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xAlM1A**(1/2) *xMgM1B');\n", - " idm[1] = sympify('xAlM1A**(1/2)* xFeM1B');\n", - " idm[2] = sympify('xAlM1A**(1/2) *xMnM1B');\n", - " idm[3] = sympify('xFe3M1A**(1/2)* xMgM1B');\n", - " \n", - " sym_sf = ['xAlM1A','xFe3M1A','xFeM1B','xMgM1B','xMnM1B'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " \n", - " symb = ['xc','m','f']\n", - " \n", - " cv[0] = 'f = p3';\n", - " cv[1] = 'm = p2';\n", - " cv[2] = 'xc = p1/(1.0 - m)';\n", - "\n", - " in_var = ['xc','m','f','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " in_sf = ['xAlM1A','xFe3M1A','xFeM1B','xMgM1B','xMnM1B'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def sp_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.124;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " \n", - " emname = ['herc','sp','mt','usp']\n", - " make = [0]*n_em\n", - " make[0] = sympify('herc');\n", - " make[1] = sympify('sp');\n", - " make[2] = sympify('mt');\n", - " make[3] = sympify('usp');\n", - " \n", - " p[0] = sympify('y + (-1 + xc) *(1 + z)');\n", - " p[1] = sympify('(1 - xc)* (1 + z)');\n", - " p[2] = sympify('1 - y - z');\n", - " p[3] = sympify('z');\n", - "\n", - "\n", - " # Site fractions\n", - " xAl = sympify('y');\n", - " xFe3 = sympify('1 - y - z');\n", - " xTi = sympify('z');\n", - " xMg = sympify('1 - xc');\n", - " xFe2 = sympify('xc');\n", - "\n", - " sf = [xAl,xFe3,xTi,xMg,xFe2];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 16\n", - " W[1] = 2\n", - " W[2] = 20\n", - " W[3] = 18\n", - " W[4] = 36\n", - " W[5] = 30\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xAl *xFe2');\n", - " idm[1] = sympify('xAl *xMg');\n", - " idm[2] = sympify('xFe3 *xFe2');\n", - " idm[3] = sympify('xTi *xFe2');\n", - "\n", - "\n", - " sym_sf = ['xAl','xFe3','xTi','xMg','xFe2'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - "\n", - " symb = ['xc','y','z']\n", - " \n", - " cv[0] = 'z = p3';\n", - " cv[1] = 'y = 1.0 - p2 - z';\n", - " cv[2] = 'xc = (-p1 + z + 1.0)/(z + 1.0)';\n", - "\n", - " in_var = ['xc','y','z','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " \n", - " in_sf = ['xAl','xFe3','xTi','xMg','xFe2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ilm_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.124;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [-1,1];\n", - " \n", - " emname = ['oilm','dilm','dhem','geik','pnt']\n", - " make = [0]*n_em\n", - " make[0] = sympify('d_ilm - 13.6075 + 0.009426 *T');\n", - " make[1] = sympify('d_ilm + 1.9928 - 0.0021 *T');\n", - " make[2] = sympify('d_hem');\n", - " make[3] = sympify('geik');\n", - " make[4] = sympify('pnt');\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('-z + xc - m - q');\n", - " p[2] = sympify('1 - xc');\n", - " p[3] = sympify('z');\n", - " p[4] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xFeA = sympify('-1/2 *z + 1/2 *xc - 1/2 *m + 1/2* q');\n", - " xTiA = sympify('-1/2 *z + 1/2 *xc - 1/2 *m - 1/2 *q');\n", - " xMgA = sympify('z');\n", - " xMnA = sympify('m');\n", - " xFe3A = sympify('1 - xc');\n", - "# xFeB = sympify('-1/2 *z + 1/2 *xc - 1/2 *m - 1/2 *q');\n", - " xTiB = sympify('1/2 *z + 1/2 *xc + 1/2* m + 1/2 *q');\n", - "# xFe3B = sympify('1 - xc');\n", - "\n", - " # last sf removed to avoid ill conditionned ineq\n", - " sf = [xFeA,xTiA,xMgA,xMnA,xFe3A,xTiB];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 15.6\n", - " W[1] = 26.6\n", - " W[2] = 4\n", - " W[3] = 2\n", - " W[4] = 11\n", - " W[5] = 4\n", - " W[6] = 2\n", - " W[7] = 36\n", - " W[8] = 25\n", - " W[9] = 4\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xFeA *xTiB');\n", - " idm[1] = sympify('4*xFeA**(1/2) *xTiA**(1/2)* xTiA**(1/2)* xTiB**(1/2)');\n", - " idm[2] = sympify('xFe3A *xFe3A');\n", - " idm[3] = sympify('xMgA* xTiB');\n", - " idm[4] = sympify('xMnA* xTiB');\n", - " \n", - " sym_sf = ['xFeA','xTiA','xMgA','xMnA','xFe3A','xTiB'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " \n", - " symb = ['xc','z','m','q']\n", - " \n", - " cv[0] = 'm = p4';\n", - " cv[1] = 'z = p3';\n", - " cv[2] = 'q = p0';\n", - " cv[3] = 'xc = 1.0 - p2';\n", - " \n", - " in_var = ['xc','z','m','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xFeA','xTiA','xMgA','xMnA','xFe3A','xTiB'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mt_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " \n", - " emname = ['imt','dmt','usp']\n", - " make = [0]*n_em\n", - " make[0] = sympify('d_mt - 1.8595 + 0.003166 *T');\n", - " make[1] = sympify('d_mt + 1.3305 - 0.001184 *T');\n", - " make[2] = sympify('usp');\n", - "\n", - "\n", - " p[0] = sympify('-2*xc + 3*q');\n", - " p[1] = sympify('3*xc - 3*q');\n", - " p[2] = sympify('1 - xc');\n", - " \n", - " # Site fractions\n", - " xTiM = sympify('1/2 - 1/2 *xc');\n", - " xFe3M = sympify('xc - 1/2 *q');\n", - " xFeM = sympify('1/2 - 1/2 *xc + 1/2* q');\n", - " xFe3T = sympify(' q');\n", - " xFeT = sympify('1 - q');\n", - " \n", - " sf = [xTiM,xFe3M,xFeM,xFe3T,xFeT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 2.4\n", - " W[1] = 1\n", - " W[2] = -5\n", - " v = 0.\n", - "\n", - " idm[0] = sympify('4*xFe3M *xFeM *xFe3T');\n", - " idm[1] = sympify('27/4*xFe3M**(4/3) *xFeM**(2/3) *xFe3T**(2/3) *xFeT**(1/3)');\n", - " idm[2] = sympify('4*xTiM *xFeM *xFeT');\n", - "\n", - " sym_sf = ['xTiM','xFe3M','xFeM','xFe3T','xFeT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['xc','q']\n", - " \n", - " cv[0] = 'xc = 1.0 - p2';\n", - " cv[1] = 'q = (3.0*xc - p1)/3.0';\n", - " \n", - " in_var = ['xc','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xTiM','xFe3M','xFeM','xFe3T','xFeT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "op = ''" - ] - }, - { - "cell_type": "code", - "execution_count": 111, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# CHOOSE PHASE\n", - "# bi g ep pl4T mu ol cd opx cpx spn hb liq fl ilm ilm_TJBH_2019\n", - "ss = 'sp_mp'\n", - "\n", - "# output\n", - "db0 = ss[-2:];\n", - "ss0 = ss[:-3];\n", - "\n", - "name = ss+'()'\n", - "sym_list, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname = eval(name)\n" - ] - }, - { - "cell_type": "code", - "execution_count": 112, - "metadata": { - "code_folding": [ - 0, - 4, - 22 - ] - }, - "outputs": [], - "source": [ - "# CALCULATE f0, jac and Hessian\n", - "\n", - "# save some data (needed later)\n", - "p_fct_cv = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " p_fct_cv[ii] = p[ii]\n", - "\n", - "R = sympify(\"R\");\n", - "T = sympify(\"T\");\n", - "eps = sympify(\"eps\");\n", - "\n", - "phi_p = np.identity(n_em);\n", - "mu_Gex = [0]*n_em;\n", - "mat_muMix = [0]*n_em;\n", - "mu_Total = [0]*n_em;\n", - "mat_phi = [0]*n_em;\n", - "Gsol = 0;\n", - "total_chem_comp = 0;\n", - "\n", - "#declare mu0[ii] and p[ii] again here\n", - "muzx = [0]*n_em\n", - "px = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " px[ii] = sympify('p'+str(ii))\n", - " muzx[ii] = sympify('muz'+str(ii))\n", - "\n", - "if symmetry == 0:\n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - " \n", - " # Second step \n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " sum_v = sum(np.multiply(p,v)) \n", - " mat_phi = np.multiply(p,v)/(sum_v)\n", - " mat_phix= nsimplify(mat_phi,tolerance=10**-12)\n", - "\n", - " mat_phi = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " mat_phi[ii] = sympify('mat_phi'+str(ii))\n", - "\n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - mat_phi[jj])*(phi_p[ii][kk]-mat_phi[kk])*(W[it]*2*v[ii]/(v[jj]+v[kk]) );\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = nsimplify(mu,tolerance=10**-12); \n", - "\n", - "if symmetry == 1:\n", - " mat_phix = []\n", - " \n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - "\n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " \n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - p[jj])*(phi_p[ii][kk]-p[kk])*W[it];\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = mu; \n", - " Gsol = Gsol + px[ii]*muzx[ii];\n", - "\n", - "# nsimplify(mu,tolerance=10**-12)# \n", - "##### GET MU_GEX #######\n", - "########################\n", - "mu_Gexx = [0]*n_em \n", - "for ii in range(0,n_em):\n", - " mu_Gexx[ii] = sympify('mu_Gex'+str(ii))\n", - " \n", - " \n", - "##### GET CHEMICAL POTENTIAL MU = g0 +RTlog(idm) +Gex #####\n", - "###########################################################\n", - "muz = [0]*n_em\n", - "muz0 = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " muz[ii] = (gbase[ii] + mu_Gexx[ii] + R*T*log(idm[ii]))\n", - "\n", - "for i,b in enumerate(muz):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " muz[i] = muz[i].subs(a, float(a)) \n", - " \n", - "for ii in range(0,n_em):\n", - " muz[ii] = ccode(muz[ii])\n", - " \n", - " \n", - "##### MAKE ENDMEMBERS ##### \n", - "########################### \n", - "for i,b in enumerate(make):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " make[i] = make[i].subs(a, float(a)) \n", - " \n", - " \n", - "##### SITE FRACTIONS ##### \n", - "##########################\n", - "sf_size = len(sf)\n", - "sf0 = [0]*sf_size\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " sf0[oo] = -1.0*sf[oo] \n", - "\n", - "for i,b in enumerate(sf):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf[i] = sf[i].subs(a, float(a))\n", - " \n", - "for i,b in enumerate(sf0):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf0[i] = sf0[i].subs(a, float(a)) \n", - " \n", - "for ii, val in enumerate(sf0): \n", - " t0 = str(val)\n", - "\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - " sf0[ii] = t0 \n", - " \n", - " \n", - "##### SITE FRACTIONS FIRST DERIVATIVE ######\n", - "############################################\n", - "sym_list_size = len(sym_list)\n", - "ineq_sf = [['' for xx in range(sym_list_size)] for xx in range(sf_size)]\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " for pi,jj in enumerate(sym_list):\n", - " ineq_sf[oo][pi] = diff(ii,jj); \n", - " ineq_sf[oo][pi] *= -1.0;\n", - " \n", - "for i,b in enumerate(ineq_sf):\n", - " for j,c in enumerate(b):\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " ineq_sf[i][j] = ineq_sf[i][j].subs(a, float(a))\n", - " \n", - "for ii, val in enumerate(ineq_sf):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = str(val0)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " ineq_sf[ii][jj] = t0\n", - "\n", - "\n", - "##### IDEAL MIXING TERM (idm) ######\n", - "####################################\n", - "for i,b in enumerate(idm):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " idm[i] = idm[i].subs(a, float(a))\n", - " \n", - "##### EM FRACTION ######\n", - "######################## \n", - "for i,b in enumerate(pfrac):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " pfrac[i] = pfrac[i].subs(a, float(a))\n", - "\n", - " \n", - "##### EM FRACTION FIRST DERIVATIVE ######\n", - "######################################### \n", - "for i,b in enumerate(dp_dx):\n", - " for j,c in enumerate(b):\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational): \n", - "# dp_dx[i][j] = nsimplify(dp_dx[i][j],tolerance=10**-12)\n", - " dp_dx[i][j] = dp_dx[i][j].subs(a, float(a))\n", - "\n", - "\n", - "\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": 113, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " \n", - "/**\n", - " Objective function of sp_mp\n", - "*/\n", - "double obj_mp_sp(unsigned n, const double *x, double *grad, void *SS_ref_db){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - "\n", - " int n_em = d->n_em;\n", - " double P = d->P;\n", - " double T = d->T;\n", - " double R = d->R;\n", - "\n", - " double *gb = d->gb_lvl;\n", - " double *mu_Gex = d->mu_Gex;\n", - " double *sf = d->sf;\n", - " double *mu = d->mu;\n", - " px_mp_sp(SS_ref_db,x);\n", - "\n", - " for (int i = 0; i < n_em; i++){\n", - " mu_Gex[i] = 0.0;\n", - " int it = 0;\n", - " for (int j = 0; j < d->n_xeos; j++){\n", - " for (int k = j+1; k < n_em; k++){\n", - " mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);\n", - " it += 1;\n", - " }\n", - " }\n", - " }\n", - " \n", - " sf[0] = x[1];\n", - " sf[1] = -1.0*x[1] - 1.0*x[2] + 1.0;\n", - " sf[2] = x[2];\n", - " sf[3] = 1.0 - 1.0*x[0];\n", - " sf[4] = x[0];\n", - " \n", - " \n", - " mu[0] = R*T*creal(clog(sf[0]*sf[4])) + gb[0] + mu_Gex[0];\n", - " mu[1] = R*T*creal(clog(sf[0]*sf[3])) + gb[1] + mu_Gex[1];\n", - " mu[2] = R*T*creal(clog(sf[4]*sf[1])) + gb[2] + mu_Gex[2];\n", - " mu[3] = R*T*creal(clog(sf[4]*sf[2])) + gb[3] + mu_Gex[3];\n", - " \n", - " d->sum_apep = 0.0;\n", - " for (int i = 0; i < n_em; i++){\n", - " d->sum_apep += d->ape[i]*d->p[i];\n", - " }\n", - " d->factor = d->fbc/d->sum_apep;\n", - "\n", - " d->df_raw = 0.0;\n", - " for (int i = 0; i < n_em; i++){\n", - " d->df_raw += mu[i]*d->p[i];\n", - " }\n", - " d->df = d->df_raw * d->factor;\n", - "\n", - " if (grad){\n", - " double *dfx = d->dfx;\n", - " double **dp_dx = d->dp_dx;\n", - " dpdx_mp_sp(SS_ref_db,x);\n", - " for (int i = 0; i < (d->n_xeos); i++){\n", - " dfx[i] = 0.0;\n", - " for (int j = 0; j < n_em; j++){\n", - " dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];\n", - " }\n", - " grad[i] = creal(dfx[i]);\n", - " }\n", - " }\n", - "\n", - " return d->df;\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# OBJECTIVE FUNCTION (obj_)\n", - "if 0==0:\n", - " pout = [0]*(len(sf))\n", - "\n", - " for ii, val in enumerate(sf):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - " \n", - " pout2 = muz0\n", - "\n", - " for ii, val in enumerate(muz):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_sf):\n", - " inv = str(in_sf[i])\n", - " outv = str(out_sf[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout2[ii] = t0\n", - " \n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Objective function of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'double obj_'+db0+'_'+ss0+'(unsigned n, const double *x, double *grad, void *SS_ref_db){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n\\n'\n", - " op += os+'int n_em = d->n_em;\\n'\n", - " op += os+'double P = d->P;\\n'\n", - " op += os+'double T = d->T;\\n'\n", - " op += os+'double R = d->R;\\n\\n'\n", - "\n", - " op += os+'double *gb = d->gb_lvl;\\n'\n", - " if (symmetry == 0):\n", - " op += os+'double *mat_phi = d->mat_phi;\\n'\n", - " op += os+'double *mu_Gex = d->mu_Gex;\\n'\n", - " op += os+'double *sf = d->sf;\\n'\n", - " op += os+'double *mu = d->mu;\\n'\n", - "\n", - " op += os+'px_'+db0+'_'+ss0+'(SS_ref_db,x);\\n\\n'\n", - " \n", - " if (symmetry == 1):\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'mu_Gex[i] = 0.0;\\n'\n", - " op += os+os+'int it = 0;\\n'\n", - " op += os+os+'for (int j = 0; j < d->n_xeos; j++){\\n'\n", - " op += os+os+os+'for (int k = j+1; k < n_em; k++){\\n'\n", - " op += os+os+os+os+'mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);\\n' \n", - " op += os+os+os+os+'it += 1;\\n' \n", - " op += os+os+os+'}\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+'}\\n'\n", - " \n", - " if (symmetry == 0):\n", - " op += os+'d->sum_v = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n' \n", - " op += os+os+'d->sum_v += d->p[i]*d->v[i];\\n' \n", - " op += os+'}\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v;\\n'\n", - " op += os+'}\\n'\n", - " op += os+'\\n'\n", - " op += os+'for (int i = 0; i < d->n_em; i++){\\n' \n", - " op += os+os+'mu_Gex[i] = 0.0;\\n'\n", - " op += os+os+'int it = 0;\\n'\n", - " op += os+os+'for (int j = 0; j < d->n_xeos; j++){\\n'\n", - " op += os+os+os+'for (int k = j+1; k < d->n_em; k++){\\n' \n", - " op += os+os+os+os+'mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));\\n' \n", - " op += os+os+os+os+'it += 1;\\n'\n", - " op += os+os+os+'}\\n'\n", - " op += os+os+'}\\n'\n", - " op += os+'}\\n'\n", - " \n", - " op += os+'\\n'\n", - " for i,val in enumerate(sf):\n", - " op += os+'sf['+str(i)+'] = '+((pout[i]))+';\\n' \n", - " op += os+'\\n'\n", - " op += os+'\\n'\n", - " for i,val in enumerate(muz):\n", - " op += os+'mu['+str(i)+'] = '+(digit2index2(pout2[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " op += os+'d->sum_apep = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->sum_apep += d->ape[i]*d->p[i];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'d->factor = d->fbc/d->sum_apep;\\n\\n'\n", - "\n", - " op += os+'d->df_raw = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->df_raw += mu[i]*d->p[i];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'d->df = d->df_raw * d->factor;\\n\\n'\n", - "\n", - " op += os+'if (grad){\\n'\n", - " op += os+os+'double *dfx = d->dfx;\\n'\n", - " op += os+os+'double **dp_dx = d->dp_dx;\\n'\n", - " op += os+os+'dpdx_'+db0+'_'+ss0+'(SS_ref_db,x);\\n'\n", - " op += os+os+'for (int i = 0; i < (d->n_xeos); i++){\\n'\n", - " op += os+os+os+'dfx[i] = 0.0;\\n'\n", - " op += os+os+os+'for (int j = 0; j < n_em; j++){\\n'\n", - " op += os+os+os+os+'dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];\\n'\n", - " op += os+os+os+'}\\n'\n", - " op += os+os+os+'grad[i] = creal(dfx[i]);\\n'\n", - " op += os+os+'}\\n'\n", - " op += os+'}\\n\\n'\n", - " op += os+'return d->df;\\n' \n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 114, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "/**\n", - " Update dpdx matrix of sp_mp\n", - "*/\n", - "void dpdx_mp_sp(void *SS_ref_db, const double *x){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - " double **dp_dx = d->dp_dx;\n", - "\n", - " dp_dx[0][0] = x[2] + 1.0; dp_dx[0][1] = 1.00000000000000; dp_dx[0][2] = x[0] - 1.0; \n", - " dp_dx[1][0] = -1.0*x[2] - 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = 1.0 - 1.0*x[0]; \n", - " dp_dx[2][0] = 0.0; dp_dx[2][1] = -1.00000000000000; dp_dx[2][2] = -1.00000000000000; \n", - " dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.00000000000000; \n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# ENDMEMBER FRACTION DERIVATIVE (dpdx)\n", - "if 0==0:\n", - " pout = (dp_dx)\n", - " for ii, val in enumerate(dp_dx):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = (str((val0)))\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii][jj] = t0\n", - "\n", - "\n", - "# op = ''\n", - " os = ' '\n", - " op = ''\n", - " op += '\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Update dpdx matrix of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void dpdx_'+db0+'_'+ss0+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double **dp_dx = d->dp_dx;\\n\\n'\n", - "\n", - " for i,val in enumerate(pout):\n", - " for j,val2 in enumerate(val):\n", - " op += os+'dp_dx['+str(i)+']['+str(j)+'] = '+((pout[i][j]))+'; ' \n", - " op += os+'\\n'\n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 115, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "save Ineq list to file : MAGEMin_Ineq_mp_sp.txt ...\n", - "/**\n", - " Inequality constraints for sp_mp\n", - "*/\n", - "void sp_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){\n", - " result[0] = ( eps_sf + -1.0*x[1]);\n", - " result[1] = ( eps_sf + 1.0*x[1] + 1.0*x[2] - 1.0);\n", - " result[2] = ( eps_sf + -1.0*x[2]);\n", - " result[3] = ( eps_sf + 1.0*x[0] - 1.0);\n", - " result[4] = ( eps_sf + -1.0*x[0]);\n", - "\n", - " if (grad) {\n", - " grad[0] = 0.0;\n", - " grad[1] = -1.00000000000000;\n", - " grad[2] = 0.0;\n", - " grad[3] = 0.0;\n", - " grad[4] = 1.00000000000000;\n", - " grad[5] = 1.00000000000000;\n", - " grad[6] = 0.0;\n", - " grad[7] = 0.0;\n", - " grad[8] = -1.00000000000000;\n", - " grad[9] = 1.00000000000000;\n", - " grad[10] = 0.0;\n", - " grad[11] = 0.0;\n", - " grad[12] = -1.00000000000000;\n", - " grad[13] = 0.0;\n", - " grad[14] = 0.0;\n", - " }\n", - "\n", - " return;\n", - "};\n", - "\n", - "\n" - ] - } - ], - "source": [ - "# INEQUALITY CONSTRAINTS (sf)\n", - "if 0==0:\n", - " out_name = 'MAGEMin_Ineq_'+db0+'_'+ss0+\".txt\"\n", - " text_file = open(out_name, \"w\")\n", - " op = ''\n", - " os = ' '\n", - " \n", - " op += '/**\\n'\n", - " op += os + 'Inequality constraints for '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void '+ss+'_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){\\n'\n", - " for ii, val0 in enumerate(ineq_sf):\n", - "# op += os+'double c'+ str(ii)+'(unsigned n, const double *x, double *grad, void *data){\\n' \n", - " op += os+'result['+str(ii)+'] = ( eps_sf + ' + str(sf0[ii])+');\\n' \n", - " op += '\\n' \n", - " op += os+'if (grad) {\\n' \n", - " n = 0;\n", - " for ii, val0 in enumerate(ineq_sf):\n", - " for jj, val1 in enumerate(val0):\n", - " op += os+os+'grad['+str(n)+'] = ' + str((val1)) + ';\\n' \n", - " n += 1\n", - " op += os+'}\\n' \n", - " \n", - " op += '\\n' \n", - " op += os+'return;\\n' \n", - " op += '};\\n' \n", - " op += '\\n' \n", - " \n", - " print(\"save Ineq list to file :\",out_name, \"...\")\n", - " n = text_file.write(op)\n", - " print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 116, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " \n", - "/**\n", - " Endmember fraction of sp_mp\n", - "*/\n", - "void px_mp_sp(void *SS_ref_db, const double *x){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - " double *p = d->p;\n", - " p[0] = x[1] + (x[0] - 1.0)*(x[2] + 1.0);\n", - " p[1] = (1.0 - 1.0*x[0])*(x[2] + 1.0);\n", - " p[2] = -1.0*x[1] - 1.0*x[2] + 1.0;\n", - " p[3] = x[2];\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# ENDMEMBER FRACTION (px)\n", - "if 0==0:\n", - " pout = p\n", - "\n", - " for ii, val in enumerate(pfrac):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Endmember fraction of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void px_'+db0+'_'+ss0+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double *p = d->p;\\n'\n", - " \n", - " for i,val in enumerate(pfrac):\n", - " op += os+' p['+str(i)+'] = '+((pout[i]))+';\\n' \n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 117, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "/**\n", - " retrieve reference thermodynamic data for mp_sp\n", - "*/\n", - "SS_ref G_SS_mp_sp_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){\n", - " \n", - " int i, j;\n", - " int n_em = SS_ref_db.n_em;\n", - " \n", - " char *EM_tmp[] \t\t= {\"herc\",\"sp\",\"mt\",\"usp\"};\n", - " for (int i = 0; i < SS_ref_db.n_em; i++){\n", - " strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);\n", - " };\n", - " \n", - " SS_ref_db.W[0] = 16;\n", - " SS_ref_db.W[1] = 2;\n", - " SS_ref_db.W[2] = 20;\n", - " SS_ref_db.W[3] = 18;\n", - " SS_ref_db.W[4] = 36;\n", - " SS_ref_db.W[5] = 30;\n", - " \n", - " \n", - " em_data herc_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\n", - " \t\t\t\t\t\t\t\t\t\t\"herc\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " em_data sp_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\n", - " \t\t\t\t\t\t\t\t\t\t\"sp\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " em_data mt_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\n", - " \t\t\t\t\t\t\t\t\t\t\"mt\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " em_data usp_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\n", - " \t\t\t\t\t\t\t\t\t\t\"usp\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " SS_ref_db.gbase[0] \t\t= herc_eq.gb;\n", - " SS_ref_db.gbase[1] \t\t= sp_eq.gb;\n", - " SS_ref_db.gbase[2] \t\t= mt_eq.gb;\n", - " SS_ref_db.gbase[3] \t\t= usp_eq.gb;\n", - " \n", - " SS_ref_db.ElShearMod[0] \t= herc_eq.ElShearMod;\n", - " SS_ref_db.ElShearMod[1] \t= sp_eq.ElShearMod;\n", - " SS_ref_db.ElShearMod[2] \t= mt_eq.ElShearMod;\n", - " SS_ref_db.ElShearMod[3] \t= usp_eq.ElShearMod;\n", - " \n", - " for (i = 0; i < len_ox; i++){\n", - " SS_ref_db.Comp[0][i] \t= herc_eq.C[i];\n", - " SS_ref_db.Comp[1][i] \t= sp_eq.C[i];\n", - " SS_ref_db.Comp[2][i] \t= mt_eq.C[i];\n", - " SS_ref_db.Comp[3][i] \t= usp_eq.C[i];\n", - " }\n", - " \n", - " for (i = 0; i < n_em; i++){\n", - " SS_ref_db.z_em[i] = 1.0;\n", - " };\n", - " \n", - " SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps;\n", - " SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps;\n", - " SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps;\n", - " \n", - " return SS_ref_db;\n", - "}\n", - "\n", - "save make to file : MAGEMin_make_mp_sp.txt ...\n" - ] - } - ], - "source": [ - "# MAKE ENDMEMBERS\n", - "# if 0==0:\n", - "\n", - "\n", - "exclude = [sympify('P'),sympify('T')];\n", - "em = [];\n", - "for i in make:\n", - " for key in i.free_symbols:\n", - " if key not in em and key not in exclude:\n", - " em.append(key)\n", - "\n", - " \n", - "out_name = 'MAGEMin_make_'+db0+'_'+ss0+\".txt\"\n", - "text_file = open(out_name, \"w\") \n", - " \n", - "op = ''\n", - "os = ' '\n", - "\n", - " \n", - "\n", - "op += '/**\\n'\n", - "op += ' retrieve reference thermodynamic data for '+db0+'_'+ss0+'\\n'\n", - "op += '*/\\n'\n", - "op += 'SS_ref G_SS_'+db0+'_'+ss0+'_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){\\n'\n", - "op += os+'\\n'\n", - "op += os+'int i, j;\\n'\n", - "op += os+'int n_em = SS_ref_db.n_em;\\n'\n", - "op += os+'\\n'\n", - "op += os+'char *EM_tmp[] \t\t= {'\n", - "for i,val in enumerate(emname):\n", - " if i < n_em-1:\n", - " op += '\"'+str(val)+'\",'\n", - " else:\n", - " op += '\"'+str(val)+'\"'\n", - "op += '};\\n'\n", - "op += os+'for (int i = 0; i < SS_ref_db.n_em; i++){\\n'\n", - "op += os+os+'strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);\\n'\n", - "op += os+'};\\n'\n", - "\n", - "op += os+'\\n'\n", - "for i in range(0,len(W)):\n", - " op += os+'SS_ref_db.W['+str(i)+'] = '+print_W(W[i])+';\\n'\n", - "op += os+'\\n'\n", - "if (type(v) != float):\n", - " for i in range(0,len(v)):\n", - " op += os+'SS_ref_db.v['+str(i)+'] = '+str(v[i])+';\\n'\n", - " op += os+'\\n'\n", - "op += os+'\\n'\n", - "for i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " opt = 'disordered'\n", - " suf = 'di';\n", - " name = str(i)[2:] \n", - " elif (str(i)[0:2] == 'o_'):\n", - " opt = 'ordered'\n", - " suf = 'or';\n", - " name = str(i)[2:] \n", - " elif (str(i)[0:2] == 'e_'):\n", - " opt = 'equilibrium'\n", - " suf = 'eq';\n", - " name = str(i)[2:] \n", - " else:\n", - " opt = 'equilibrium'\n", - " suf = 'eq';\n", - " name = str(i)\n", - " \n", - " op += os+'em_data '+name+'_'+suf+' \t\t= get_em_data(\t\tEM_database, \\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tlen_ox,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tz_b,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\t\"'+name+'\", \\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\t\"'+opt+'\"\t);\\n'\n", - " op += os+'\\n'\n", - " \n", - "for i in range(0,n_em):\n", - " op += os+ 'SS_ref_db.gbase['+str(i)+'] \t\t= '+print_em_gb(em,make[i])+';\\n'\n", - "op += os+'\\n'\n", - "\n", - "for i in range(0,n_em):\n", - " op += os+ 'SS_ref_db.ElShearMod['+str(i)+'] \t= '+print_em_shearM(em,make[i])+';\\n'\n", - "op += os+'\\n'\n", - "\n", - "op += os+'for (i = 0; i < len_ox; i++){\\n'\n", - "for i in range(0,n_em):\n", - " op += os+os+ 'SS_ref_db.Comp['+str(i)+'][i] \t= '+print_em_C(em,make[i])+';\\n'\n", - "op += os+'}\\n'\n", - "op += os+'\\n'\n", - "op += os+'for (i = 0; i < n_em; i++){\\n'\n", - "op += os+os+'SS_ref_db.z_em[i] = 1.0;\\n'\n", - "op += os+'};\\n'\n", - "op += os+'\\n'\n", - "for i in range(0,n_em-1):\n", - " op += os+ 'SS_ref_db.bounds_ref['+str(i)+'][0] = '+str(float(Range[i][0]))+'+eps; SS_ref_db.bounds_ref['+str(i)+'][1] = '+str(float(Range[i][1]))+'-eps;\\n'\n", - "op += os+'\\n'\n", - "op += os+'return SS_ref_db;\\n'\n", - "op += '}\\n'\n", - "print(op)\n", - "\n", - "print(\"save make to file :\",out_name, \"...\")\n", - "n = text_file.write(op)\n", - "\n" - ] - }, - { - "cell_type": "code", - "execution_count": 118, - "metadata": { - "code_folding": [ - 0, - 1 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "/**\n", - " allocate memory for sp_mp\n", - "*/\n", - "SS_ref G_SS_mp_sp_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){\n", - " \n", - " SS_ref_db.is_liq = 0;\n", - " SS_ref_db.symmetry = 1;\n", - " SS_ref_db.n_sf = 5;\n", - " SS_ref_db.n_em = 4;\n", - " SS_ref_db.n_w = 6;\n", - " SS_ref_db.n_xeos = 3;\n", - " SS_ref_db.CstFactor = 0;\n", - " \n", - " return SS_ref_db;\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# SOLUTION PHASE MEMORY SIZE\n", - "if 0==0:\n", - " \n", - " op = ''\n", - " os = ' '\n", - " \n", - " op += '/**\\n'\n", - " op += os+'allocate memory for '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'SS_ref G_SS_'+db0+'_'+ss0+'_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){\\n'\n", - " op += os+'\\n'\n", - " op += os+'SS_ref_db.is_liq = '+'0'+';\\n' \n", - " op += os+'SS_ref_db.symmetry = '+str(symmetry)+';\\n' \n", - " op += os+'SS_ref_db.n_sf = '+str(len(sf))+';\\n' \n", - " op += os+'SS_ref_db.n_em = '+str(len(p))+';\\n' \n", - " if symmetry == 0:\n", - " op += os+'SS_ref_db.n_v = '+str(len(v))+';\\n' \n", - " op += os+'SS_ref_db.n_w = '+str(len(W))+';\\n' \n", - " op += os+'SS_ref_db.n_xeos = '+str(len(p)-1)+';\\n' \n", - " op += os+'SS_ref_db.CstFactor = 0;\\n' \n", - " op += os+'\\n'\n", - " op += os+'return SS_ref_db;\\n' \n", - " op += '}\\n' \n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 119, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "SS_ref NLopt_opt_mp_sp_function(global_variable gv, SS_ref SS_ref_db){\n", - " \n", - " int n_em = SS_ref_db.n_em;\n", - " unsigned int n = SS_ref_db.n_xeos;\n", - " unsigned int m = SS_ref_db.n_sf;\n", - " \n", - " double *x = SS_ref_db.iguess; \n", - " \n", - " for (int i = 0; i < (SS_ref_db.n_xeos); i++){\n", - " SS_ref_db.lb[i] = SS_ref_db.bounds[i][0];\n", - " SS_ref_db.ub[i] = SS_ref_db.bounds[i][1];\n", - " }\n", - " \n", - " SS_ref_db.opt = nlopt_create(NLOPT_LD_CCSAQ, (n)); \n", - " nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb);\n", - " nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub);\n", - " nlopt_set_min_objective(SS_ref_db.opt, obj_mp_sp, &SS_ref_db);\n", - " nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, sp_mp_c, NULL, SS_ref_db.tol_sf);\n", - " nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol);\n", - " nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval);\n", - " \n", - " double minf;\n", - " if (gv.maxeval==1){ \n", - " // we are only interested in evaluating the objective function \n", - " minf = obj_mp_sp(n, x, NULL, &SS_ref_db);\n", - " }\n", - " else{\n", - " // do optimization\n", - " SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf);\n", - " }\n", - " /* Send back needed local solution parameters */\n", - " for (int i = 0; i < SS_ref_db.n_xeos; i++){\n", - " SS_ref_db.xeos[i] = x[i];\n", - " }\n", - " \n", - " SS_ref_db.df = minf;\n", - " nlopt_destroy(SS_ref_db.opt);\n", - " \n", - " return SS_ref_db;\n", - "};\n", - "\n", - "save PC list to file : MAGEMin_NLopt_mp_sp.txt ...\n" - ] - } - ], - "source": [ - "# NLopt_opt_function\n", - "if 0==0:\n", - " \n", - "\n", - " \n", - " op = ''\n", - " os = ' '\n", - " \n", - " out_name = 'MAGEMin_NLopt_'+db0+'_'+ss0+\".txt\"\n", - " text_file = open(out_name, \"w\")\n", - " \n", - " op += 'SS_ref NLopt_opt_'+db0+'_'+ss0+'_function(global_variable gv, SS_ref SS_ref_db){\\n'\n", - " op += os+'\\n'\n", - " op += os+'int n_em = SS_ref_db.n_em;\\n'\n", - " op += os+'unsigned int n = SS_ref_db.n_xeos;\\n'\n", - " op += os+'unsigned int m = SS_ref_db.n_sf;\\n'\n", - " op += os+'\\n'\n", - " op += os+'double *x = SS_ref_db.iguess; \\n'\n", - " op += os+'\\n'\n", - " op += os+'for (int i = 0; i < (SS_ref_db.n_xeos); i++){\\n'\n", - " op += os+' SS_ref_db.lb[i] = SS_ref_db.bounds[i][0];\\n'\n", - " op += os+' SS_ref_db.ub[i] = SS_ref_db.bounds[i][1];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'\\n'\n", - " op += os+'SS_ref_db.opt = nlopt_create(NLOPT_LD_CCSAQ, (n)); \\n'\n", - " op += os+'nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb);\\n'\n", - " op += os+'nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub);\\n'\n", - " op += os+'nlopt_set_min_objective(SS_ref_db.opt, obj_'+db0+'_'+ss0+', &SS_ref_db);\\n'\n", - " op += os+'nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, '+ss0+'_'+db0+'_c, NULL, SS_ref_db.tol_sf);\\n'\n", - " op += os+'nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol);\\n'\n", - " op += os+'nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval);\\n'\n", - " op += os+'\\n'\n", - " op += os+'double minf;\\n'\n", - " op += os+'if (gv.maxeval==1){ \\n'\n", - " op += os+' // we are only interested in evaluating the objective function \\n'\n", - " op += os+' minf = obj_'+db0+'_'+ss0+'(n, x, NULL, &SS_ref_db);\\n'\n", - " op += os+'}\\n'\n", - " op += os+'else{\\n'\n", - " op += os+' // do optimization\\n'\n", - " op += os+' SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf);\\n'\n", - " op += os+'}\\n'\n", - "\n", - " op += os+'/* Send back needed local solution parameters */\\n'\n", - " op += os+'for (int i = 0; i < SS_ref_db.n_xeos; i++){\\n'\n", - " op += os+' SS_ref_db.xeos[i] = x[i];\\n'\n", - " op += os+'}\\n'\n", - " \n", - " op += os+'\\n'\n", - " op += os+'SS_ref_db.df = minf;\\n'\n", - " op += os+'nlopt_destroy(SS_ref_db.opt);\\n' \n", - " \n", - " op += os+'\\n'\n", - " op += os+'return SS_ref_db;\\n' \n", - " op += '};\\n' \n", - " \n", - " print(op)\n", - " \n", - " print(\"save PC list to file :\",out_name, \"...\")\n", - " n = text_file.write(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 120, - "metadata": { - "code_folding": [ - 1 - ] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Database : [ mp ]\n", - "Solution phase : [ sp ]\n", - "Dims : [ 3 ]\n", - "step length : [ 0.124 ]\n", - "number of subdivisions : [9, 9, 9]\n", - "time to generate PC : 0.05004596710205078 seconds\n", - "number of generated PC : 405\n", - "save PC list to file : MAGEMin_mp_sp_PC.txt ...\n" - ] - } - ], - "source": [ - "# Generate pseudocompounds\n", - "if 0==0:\n", - " cv2sf = sf0\n", - "\n", - " sf_pc = [0.0]*len(sf0)\n", - " for ii, val in enumerate(sf):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " cv2sf[ii] = t0\n", - " \n", - " \n", - " # you should not have the need to change the following section\n", - " ini_name = db0+'_'+ss0+'_ini'+'(shift)';\n", - " run_name = db0+'_'+ss0+'(x)';\n", - " out_name = 'MAGEMin_'+db0+'_'+ss0+\"_PC.txt\"\n", - " shift = 0.0001;\n", - " d = n_em-1;\n", - "# stp = 0.249 \n", - " print(\"Database : [\",db0,\"]\")\n", - " print(\"Solution phase : [\",ss0,\"]\")\n", - " print(\"Dims : [\",d,\"]\")\n", - " print(\"step length : [\",stp,\"]\") \n", - " \n", - " # generalized nested loop\n", - " xeos_list = [];\n", - " min_val = 0;\n", - " ip = [min_val]*(d+1);\n", - " nstep = [min_val]*(d+1);\n", - " min_arr = [min_val]*(d+1);\n", - " max_arr = [min_val]*(d+1);\n", - "\n", - " for i in range(0,d):\n", - " nstep[i+1] = int((Range[i][1] -Range[i][0])/stp)+1;\n", - " min_arr[i+1] = Range[i][0];\n", - " max_arr[i+1] = nstep[i+1];\n", - "\n", - " print(\"number of subdivisions :\",nstep[1:]) \n", - " t = time.time()\n", - " xeos_list = [];\n", - " pp = d\n", - " while ip[0] == min_val:\n", - "\n", - " x = np.array(ip[1:d+1], dtype=np.float32)*stp+shift\n", - " x += np.array(min_arr[1:d+1], dtype=np.float32)\n", - " sf_ok = eval_sf(sf_pc,cv2sf)\n", - "\n", - " if sf_ok == 1:\n", - " xeos_list.append(x)\n", - "\n", - " ip[pp] += 1;\n", - " while ip[pp] == max_arr[pp]:\n", - " ip[pp] = min_val;\n", - " pp -= 1;\n", - " ip[pp] += 1;\n", - " if (ip[pp] != nstep[pp]):\n", - " pp = d \n", - " elapsed = time.time() - t\n", - "\n", - " # save pseudocompound list to file \n", - " text_file = open(out_name, \"w\")\n", - " out = np.array(xeos_list)\n", - " npc = len(out);\n", - " print(\"time to generate PC :\",elapsed, \"seconds\")\n", - " print(\"number of generated PC :\",npc)\n", - " \n", - " nxeos = d;\n", - " pp = 'struct ss_pc '+db0+'_'+ss0+'_pc_xeos['+str(npc)+'] = {\\n';\n", - " for i in range(0,npc):\n", - " pp += '{{'\n", - " for j in range(0,nxeos):\n", - " pp += str('%1.6f' %out[i][j])\n", - " if j < nxeos-1:\n", - " pp += (',')\n", - " else:\n", - " if i < npc-1:\n", - " pp += '}},'\n", - " else:\n", - " pp += '}}};'\n", - " pp += '\\n'\n", - " \n", - " print(\"save PC list to file :\",out_name, \"...\")\n", - " n = text_file.write(pp)\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": 121, - "metadata": { - "code_folding": [ - 2, - 51 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "save p2x to file : MAGEMin_mp_sp_p2x.txt ...\n", - " \n", - "/**\n", - " Endmember to xeos for sp_mp\n", - "*/\n", - "void p2x_mp_sp(void *SS_ref_db, double eps){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - " \n", - " d->iguess[2] = d->p[3];\n", - " d->iguess[1] = 1.0 - d->p[2] - d->iguess[2];\n", - " d->iguess[0] = (-d->p[1] + d->iguess[2] + 1.0)/(d->iguess[2] + 1.0);\n", - " \n", - " for (int i = 0; i < d->n_xeos; i++){\n", - " if (d->iguess[i] < d->bounds[i][0]){\n", - " d->iguess[i] = d->bounds[i][0];\n", - " }\n", - " if (d->iguess[i] > d->bounds[i][1]){\n", - " d->iguess[i] = d->bounds[i][1];\n", - " }\n", - " }\n", - " \n", - "}\n", - "\n", - "\n", - "Test computes the endmember fraction from random feasible cv (compositional variables), \n", - "then the corresponding endmember fraction are used to compute cv with the p2x function.\n", - "\n", - "Error norm (cv_in vs cv_out): [ 2.8277207466080897e-08 ]\n", - "random test passed (max norm tol = 1e-7), function can be used in MAGEMin\n" - ] - } - ], - "source": [ - "test_p2x = 1;\n", - "# Generate P2X function\n", - "if 1 == 1:\n", - " pout = [0]*(n_em-1)\n", - " iguess = [0]*(n_em-1)\n", - "\n", - " for ii, val in enumerate(cv):\n", - " t0 = str(val)\n", - " for i in range(0,n_em):\n", - " inv = 'p'+str(i)\n", - " outv = 'd->p['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " for i in range(0,n_em-1):\n", - " inv = in_var[i]\n", - " outv = 'd->iguess['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - " out_name = 'MAGEMin_'+db0+'_'+ss0+\"_p2x.txt\"\n", - " text_file = open(out_name, \"w\")\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Endmember to xeos for '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void p2x_'+db0+'_'+ss0+'(void *SS_ref_db, double eps){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'\\n' \n", - " for i in pout:\n", - " op += os+str(i)+';\\n'\n", - " \n", - " op += os+'\\n' \n", - " op += os+'for (int i = 0; i < d->n_xeos; i++){\\n' \n", - " op += os+os+'if (d->iguess[i] < d->bounds[i][0]){\\n' \n", - " op += os+os+os+'d->iguess[i] = d->bounds[i][0];\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+os+'if (d->iguess[i] > d->bounds[i][1]){\\n' \n", - " op += os+os+os+'d->iguess[i] = d->bounds[i][1];\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+'}\\n' \n", - " op += os+'\\n' \n", - " op += '}\\n'\n", - " \n", - "\n", - " print(\"save p2x to file :\",out_name, \"...\")\n", - " n = text_file.write(op)\n", - " \n", - " \n", - " print(op)\n", - "if test_p2x == 1:\n", - " pt = [0]*(n_em-1)\n", - " ig = [0]*(n_em-1)\n", - "\n", - " for ii, val in enumerate(cv):\n", - " t0 = str(val)\n", - " for i in range(0,n_em):\n", - " inv = 'p'+str(i)\n", - " outv = 'po['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " for i in range(0,n_em-1):\n", - " inv = in_var[i]\n", - " outv = 'ig['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pt[ii] = t0\n", - "\n", - " xeos = list(xeos_list[random.randrange(0, len(xeos_list))])\n", - " po = [0.0]*n_em;\n", - "# print('cv_in ',xeos) \n", - " for i in range(0,n_em-1):\n", - " exec ( in_var[i] +'='+ str(xeos[i]) )\n", - "\n", - " for i in range(0,n_em):\n", - " po[i] = (eval(str(p_fct_cv[i])))\n", - "\n", - "# print('p ',po)\n", - "\n", - " for i in pt:\n", - " exec(i)\n", - "\n", - "# print('cv_p2x',ig) \n", - "# print('')\n", - " norm = np.linalg.norm(np.array(ig)-np.array(xeos));\n", - " print('\\nTest computes the endmember fraction from random feasible cv (compositional variables), ')\n", - " print('then the corresponding endmember fraction are used to compute cv with the p2x function.\\n')\n", - " print('Error norm (cv_in vs cv_out): [',norm,']')\n", - " if norm < 1e-7:\n", - " print('random test passed (max norm tol = 1e-7), function can be used in MAGEMin')\n", - " else:\n", - " print('random test failled, correct p2x formulation')" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.12" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/TC_file_readin.ipynb b/python/TC_file_readin.ipynb deleted file mode 100755 index e0927eb8..00000000 --- a/python/TC_file_readin.ipynb +++ /dev/null @@ -1,1722 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "id": "4d281e82", - "metadata": {}, - "outputs": [], - "source": [ - "#########################################################################################################################\n", - "# Python notebook to automatically read TC team database and format them for MAGEMin\n", - "#------------------------------------------------------------------------------------------------------------------------\n", - "# The goal here is to take into account any changes of the database with no(ish) effort\n", - "# Note that compositional variables with upper cases pose problems to sympy (not sure why...)\n", - "# to fix that, they are turned into lower cases compositional variables\n", - "# *** a temporary set of functions correct lacking multiply signs from the TC output\n", - "# *** some older solution phase formulation use parenthesis in their definition a regular exp. function is used to correct this\n", - "#\n", - "# last update 05.04.23, N.Riel\n", - "#########################################################################################################################\n", - "\n", - "import re\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import time\n", - "import random\n", - "from sympy import *\n", - "from sympy.printing import print_ccode\n", - "\n", - "# EXPORT\n", - "import os, re\n", - "init_printing()" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "id": "22c43d86", - "metadata": { - "code_folding": [ - 1, - 143 - ] - }, - "outputs": [], - "source": [ - "# endmember fraction to compositional variables - metabasite database\n", - "def get_cv_mp():\n", - " cv_mp = {}\n", - "\n", - " liq = ['q = p0',\n", - " 'an = p3',\n", - " 'h2o = p7',\n", - " 'fsp = p1 + p2',\n", - " 'na = p1/fsp',\n", - " 'ol = 1.0 - q - fsp - an - h2o - p4',\n", - " 'xc = p6/ol']\n", - " \n", - " inout = {'liq':liq}\n", - " cv_mp.update(inout)\n", - " \n", - " pl4tr = [ 'k = p2',\n", - " 'ca = p1']\n", - " \n", - " inout = {'pl4tr':pl4tr}\n", - " cv_mp.update(inout)\n", - " \n", - " bi = [ \n", - " 'm = p6',\n", - " 'f = p5',\n", - " 't = p4',\n", - " 'y = p3',\n", - " 'q = 3.0*(-f*p1 + f - 3.0*m*p1 + m + p0 - p1*t - p1*y + p1 + t + y - 1.0)/(f + 3.0*m + t + y - 3.0)',\n", - " 'xc = (-p2 + q)/(f + 3.0*m + t + y)']\n", - " \n", - " inout = {'bi':bi}\n", - " cv_mp.update(inout)\n", - " \n", - " g = [ 'f = p4',\n", - " 'z = p3',\n", - " 'm = p2',\n", - " 'xc = p1/(1.0 - m - z)']\n", - " \n", - " inout = {'g':g}\n", - " cv_mp.update(inout)\n", - " \n", - " ep = [ 'q = p1/2.0',\n", - " 'f = p2 + q' ]\n", - " \n", - " inout = {'ep':ep}\n", - " cv_mp.update(inout)\n", - " \n", - " ma = [ \n", - " 'f = p5',\n", - " 'c = p4',\n", - " 'n = p3',\n", - " 'y = p0 + c + n + f',\n", - " 'xc = p2/(1.0-y)']\n", - "\n", - " inout = {'ma':ma}\n", - " cv_mp.update(inout)\n", - " \n", - " \n", - " mu = [ \n", - " 'f = p5',\n", - " 'c = p4',\n", - " 'n = p3',\n", - " 'y = p0 + c + n + f',\n", - " 'xc = p2/(1.0-y)']\n", - "\n", - " inout = {'mu':mu}\n", - " cv_mp.update(inout)\n", - " \n", - " opx = [ 'c = p6',\n", - " 'm = p5',\n", - " 'f = p4',\n", - " 'y = p3',\n", - " 'xc = (-2.0*p1 - p2)/(c + f + 2.0*m + y - 2.0)',\n", - " 'q = 2.0*(pow(c, 2) + 2.0*c*f + 3.0*c*m + c*p0 + 2.0*c*p1 + c*p2 + 2.0*c*y - 3.0*c + pow(f, 2) + 3.0*f*m + f*p0 + 2.0*f*y - 3.0*f + 2.0*pow(m, 2) + 2.0*m*p0 + 2.0*m*p1 + m*p2 + 3.0*m*y - 4.0*m + p0*y - 2.0*p0 - 2.0*p1 - p2 + pow(y, 2) - 3.0*y + 2.0)/(pow(c, 2) + c*f + 3.0*c*m + c*y - 3.0*c + f*m - f + 2.0*pow(m, 2) + m*y - 4.0*m - y + 2.0)']\n", - "\n", - " inout = {'opx':opx}\n", - " cv_mp.update(inout)\n", - " \n", - " sa = [ 'f = p4',\n", - " 'y = p1',\n", - " 'xc = (4.0*f + 4.0*p0 + p3 + 4.0*y - 4.0)/(f + y - 4.0)',\n", - " 'q = 1.3333333333333333*(-4.0*pow(f, 2) - 4.0*f*p0 - f*p2 - f*p3 - 8.0*f*y + 8.0*f - 4.0*p0*y + 4.0*p0 - p2*y + 4.0*p2 - p3*y + p3 - 4.0*pow(y, 2) + 8.0*y - 4.0)/(f + y - 4.0)']\n", - " \n", - " inout = {'sa':sa}\n", - " cv_mp.update(inout)\n", - " \n", - " cd = [ 'm = p3',\n", - " 'h = p2',\n", - " 'xc = p1/(1.0 - m)']\n", - " \n", - " inout = {'cd':cd}\n", - " cv_mp.update(inout)\n", - " \n", - " st = [ \n", - " 't = p4/(4.0/3.0)',\n", - " 'f = p3',\n", - " 'm = p2',\n", - " 'xc = p1/(1.0 - m)'] \n", - " \n", - " inout = {'st':st}\n", - " cv_mp.update(inout)\n", - " \n", - " chl = ['f = p6',\n", - " 'm = p7',\n", - " 'qal = (m + 1.0 - f -(p1 - p3+p5-p0 + p2+p4))/4.0',\n", - " 'y = p2 + qal',\n", - " 'xc = (-2.0*qal + m + p0 - 4.0*p3 - 5.0*p4 - p5)/(f + 5.0*m + 2.0*y - 6.0)',\n", - " 'q4 = (-2.0*pow(qal,2.0) - 2.0*qal*f + qal*m + qal*p0 - 4.0*qal*p3 - 5.0*qal*p4 - qal*p5 - 2.0*qal*y + 2.0*qal + f*m + f*p0 - 4.0*f*p3 - 4.0*f*p4 - f*p5 + 5.0*m*p4 + m*y - m + p0*y - p0 - 4.0*p3*y + 4.0*p3 - 3.0*p4*y - p4 - p5*y + p5)/(qal*f + 5.0*qal*m + 2.0*qal*y - 6.0*qal + pow(f,2.0) + 5.0*f*m + 3.0*f*y - 7.0*f + 5.0*m*y - 5.0*m + 2.0*pow(y,2.0) - 8.0*y + 6.0)',\n", - " 'q1 = (10.0*pow(qal,2.0) - 2.0*qal*f - 25.0*qal*m - 5.0*qal*p0 + 20.0*qal*p3 + 25.0*qal*p4 + 5.0*qal*p5 - 14.0*qal*y + 22.0*qal - 4.0*pow(f,2.0) - 21.0*f*m - f*p0 - 4.0*f*p1 + 4.0*f*p3 - 4.0*f*p4 + f*p5 - 12.0*f*y + 28.0*f - 20.0*m*p1 - 45.0*m*p4 - 17.0*m*y + 21.0*m + 3.0*p0*y + p0 - 8.0*p1*y + 24.0*p1 - 12.0*p3*y - 4.0*p3 - 33.0*p4*y + 49.0*p4 - 3.0*p5*y - p5 - 8.0*pow(y,2.0) + 32.0*y - 24.0)/(5.0*(-qal*f - 5.0*qal*m - 2.0*qal*y + 6.0*qal + f*m + f*y - f + 5.0*pow(m,2.0) + 7.0*m*y - 11.0*m + 2.0*pow(y,2.0) - 8.0*y + 6.0))']\n", - " \n", - " inout = {'chl':chl}\n", - " cv_mp.update(inout)\n", - " \n", - " ctd = ['f = p3',\n", - " 'm = p2',\n", - " 'xc = p1/(1.0 - m)']\n", - "\n", - " inout = {'ctd':ctd}\n", - " cv_mp.update(inout)\n", - " \n", - " sp = [ \n", - " 'z = p3',\n", - " 'y = 1.0 - p2 - z',\n", - " 'xc = (-p1 + z + 1.0)/(z + 1.0)']\n", - " \n", - " inout = {'sp':sp}\n", - " cv_mp.update(inout)\n", - " \n", - " ilm = [ 'm = p4',\n", - " 'z = p3',\n", - " 'q = p0',\n", - " 'xc = 1.0 - p2']\n", - " \n", - " inout = {'ilm':ilm}\n", - " cv_mp.update(inout)\n", - " \n", - " mt = [ 'xc = 1.0 - p2',\n", - " 'q = (3.0*xc - p1)/3.0']\n", - " \n", - " inout = {'mt':mt}\n", - " cv_mp.update(inout)\n", - " \n", - " return cv_mp\n", - "\n", - "def get_cv_mb():\n", - " cv_mb = {}\n", - "\n", - " L = [ 'yan = p8',\n", - " 'na = p1/(p1 + p2)',\n", - " 'wo = (p3 + yan)/(yan + 1)',\n", - " 'sil = (p4 + yan)/(yan + 1)',\n", - " 'q = p0/(1 + yan)',\n", - " 'xc = p5/(p5 + p6)',\n", - " 'fsp = (p1 + p2)/(yan + 1)',\n", - " 'ol = (p5 + p6)/(yan + 1)']\n", - " inout = {'L':L}\n", - " cv_mb.update(inout)\n", - "\n", - " hb = [ 't = p10',\n", - " 'f = p8',\n", - " 'z = p3 + f',\n", - " 'a = p2 + p9 ',\n", - " 'k = p9/(p2 + p9)',\n", - " 'c = a + p0 + p1 + t',\n", - " 'y = -a/2 + c - f - p0 - t + z',\n", - " 'xw = (5*c + 5*p4 - 2*p5 + p6 + 5*z - 5)/(2*c + 2*f + 2*t + 2*y + 2*z - 7)',\n", - " 'q1 = -2*c*xw/5 + 2*c - 2*f*xw/5 + 2*p4 - 2*p5/5 + 6*p6/5 - 2*t*xw/5 - 2*xw*y/5 - 2*xw*z/5 + 12*xw/5 + 2*z - 2',\n", - " 'q2 = (-2*c*xw + 5*c + 5*p4 + 3*p6 - 2*xw*z + 5*xw + 5*z - 5)/(2*(f + t + y - 1))']\n", - " inout = {'hb':hb}\n", - " cv_mb.update(inout)\n", - "\n", - " aug = [ 'qal = p5',\n", - " 'y = p6 + qal',\n", - " 'f = p4',\n", - " 'w = p3 + f',\n", - " 'z = p0 + y',\n", - " 'xc = (2*p1 + p7 + 2*w + 2*z - 2)/(2*w + y + z - 2)',\n", - " 'qm = 2*(2*p1*w + 2*p1*y - 2*p1 + 2*p2*w + p2*y + p2*z - 2*p2 + p7*w + p7*y - p7 + 2*w**2 + 2*w*y + 2*w*z - 4*w + 2*y*z - 2*y - 2*z + 2)/(2*w**2 + w*y + 3*w*z - 4*w + y*z - y + z**2 - 3*z + 2)']\n", - " inout = {'aug':aug}\n", - " cv_mb.update(inout)\n", - "\n", - " dio = [ 'qal = p6/2',\n", - " 'qn = p4/2',\n", - " 'w = p0 + p3 + 2*qal + qn',\n", - " 'qm = (p2*qn + p5*qn/2 + p5*w/2 - p5/2)/(qn*w - qn + w**2 - 2*w + 1)',\n", - " 'xc = (p5/2 - qm*qn - qm*w + qm)/qn',\n", - " 'f = (-p0 - qal - qn + w)/w']\n", - " inout = {'dio':dio}\n", - " cv_mb.update(inout)\n", - "\n", - " opx = [ 'y = p3',\n", - " 'f = p4',\n", - " 'c = p5',\n", - " 'z = (c + f + p0 - p1 + y - 1)/(c + f + y - 2)',\n", - " 'q = (-c**2 - c*p0 + c*p1 - c*p2 + c + f**2 + f*p0 - f*p1 - f*p2 + 2*f*y - f + p0*y - p1*y - p2*y + 2*p2 + y**2 - y)/(c**2 + c*f + c*y - 3*c - f - y + 2)']\n", - " inout = {'opx':opx}\n", - " cv_mb.update(inout)\n", - "\n", - " g = [ 'f = p3',\n", - " 'z = p2',\n", - " 'xc = p1/(1-z)']\n", - " inout = {'g':g}\n", - " cv_mb.update(inout)\n", - "\n", - " ol = [ 'xc = p1']\n", - " inout = {'ol':ol}\n", - " cv_mb.update(inout)\n", - "\n", - " pl4tr = [ 'k = p2',\n", - " 'ca = p1']\n", - " inout = {'pl4tr':pl4tr}\n", - " cv_mb.update(inout)\n", - "\n", - " abc = [ 'ca = p1']\n", - " inout = {'abc':abc}\n", - " cv_mb.update(inout)\n", - "\n", - " k4tr = [ 'na = p0',\n", - " 'ca = p1']\n", - " inout = {'k4tr':k4tr}\n", - " cv_mb.update(inout)\n", - "\n", - " ksp = [ 'na = p1',\n", - " 'ca = p2']\n", - " inout = {'ksp':ksp}\n", - " cv_mb.update(inout)\n", - "\n", - " plc = [ 'k = p2',\n", - " 'ca = p1']\n", - " inout = {'plc':plc}\n", - " cv_mb.update(inout)\n", - "\n", - " pli = [ 'k = p2',\n", - " 'ca = p1']\n", - " inout = {'pli':pli}\n", - " cv_mb.update(inout)\n", - "\n", - " sp = [ 'z = p3',\n", - " 'y = 1 - p2 - z',\n", - " 'x = (-p1 + z + 1)/(z + 1)']\n", - " inout = {'sp':sp}\n", - " cv_mb.update(inout)\n", - "\n", - " ilm = [ 'Q = p0',\n", - " 'x = p1 + Q']\n", - " inout = {'ilm':ilm}\n", - " cv_mb.update(inout)\n", - "\n", - " ilmm = [ 'Q = p0',\n", - " 'i = 1 - p2',\n", - " 'g = p3']\n", - " inout = {'ilmm':ilmm}\n", - " cv_mb.update(inout)\n", - "\n", - " ep = [ 'Q = p1/2',\n", - " 'f = p2 + Q']\n", - " inout = {'ep':ep}\n", - " cv_mb.update(inout)\n", - "\n", - " bi = [ 'f = p5',\n", - " 't = p4',\n", - " 'y = p3',\n", - " 'x = (-3*p1 - p2)/(f + t + y - 3)',\n", - " 'Q = 3*f*x/2 - 3*f/2 + 3*p0/2 + 3*t*x/2 - 3*t/2 + 3*x*y/2 - 3*x/2 - 3*y/2 + 3/2']\n", - " inout = {'bi':bi}\n", - " cv_mb.update(inout)\n", - "\n", - " mu = [ 'f = p5',\n", - " 'c = p4',\n", - " 'n = p3',\n", - " 'y = c + f + n + p0',\n", - " 'x = (p1 + y - 1)/(y - 1)']\n", - " inout = {'mu':mu}\n", - " cv_mb.update(inout)\n", - "\n", - " chl = [ 'f = p6',\n", - " 'QAl = (p0+p3)/2',\n", - " 'y = p2 + QAl',\n", - " 'Q4 = (f**2 + 5*f*p0 + f*p1 - 3*f*p4 - 8*f*qal + 2*f*y - 2*f + 5*p0*qal + 5*p0*y - 5*p0 + p1*qal + p1*y - p1 - 4*p4*qal - 2*p4*y - 2*p4 - 9*qal**2 - 8*qal*y + 8*qal + y**2 - 2*y + 1)/(f**2 + f*qal + 3*f*y - 7*f + 2*qal*y - 6*qal + 2*y**2 - 8*y + 6)',\n", - " 'x = (f*q4 - p4 + q4*qal + q4*y - q4)/(f + qal + y - 1)',\n", - " 'q1 = (f*q4 - 4*f*x/5 - 4*p5/5 + q4*qal + q4*y - q4 - 8*x*y/5 + 4*x/5)/(qal - y + 1)']\n", - " inout = {'chl':chl}\n", - " cv_mb.update(inout)\n", - " \n", - " return cv_mb" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "id": "d8181d90", - "metadata": {}, - "outputs": [], - "source": [ - "dirpath = 'input_database_TC/'\n", - "db = 'ig'\n", - "\n", - "if db == 'mb':\n", - " dbase = 'metabasite_set_full_descriptions_NewForm.txt'\n", - " cv_mb = get_cv_mb()\n", - "elif db == 'mp': \n", - " dbase = 'metapelite_set_full_descriptions_NewForm.txt'\n", - "elif db == 'ig':\n", - " dbase = 'igG23_H18w_MAGEMin_descriptions.txt'\n", - "elif db == 'igd':\n", - " dbase = 'igG23_THw_MAGEMin_descriptions.txt'\n", - " \n", - "database = dirpath+dbase" - ] - }, - { - "cell_type": "code", - "execution_count": 23, - "id": "00f4161d", - "metadata": { - "code_folding": [ - 2, - 24, - 50, - 74, - 80, - 94, - 129, - 179, - 212, - 247, - 270, - 289, - 315, - 332, - 425, - 524, - 637, - 709, - 753, - 759 - ] - }, - "outputs": [], - "source": [ - "# replace functions\n", - "#-------------------#\n", - "def print_em_gb(em,din):\n", - " dout = str(din)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = 'z_b.'+str(i)\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " \n", - " return dout\n", - " \n", - "def print_em_shearM(em,din):\n", - " din_dependent = sympify('0');\n", - " for i in din.free_symbols: \n", - " if i in em:\n", - " r = din.as_independent(i)\n", - " # print(sympify(r[1]))\n", - " din_dependent += (sympify(r[1]))\n", - "\n", - " dout = str(din_dependent)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - "\n", - " return dout\n", - "\n", - "def print_em_C(em,din):\n", - " din_dependent = sympify('0');\n", - " for i in din.free_symbols: \n", - " if i in em:\n", - " r = din.as_independent(i)\n", - " din_dependent += (sympify(r[1]))\n", - "\n", - " dout = str(din_dependent)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " return dout\n", - "\n", - "def replaceSymbols(op,in_var,out_var): \n", - " regin = 'r\\'([' + in_var +']*)\\''\n", - " regout = 'r\\'' + out_var +'\\''\n", - " t0 = re.sub(in_var, out_var,op ) \n", - " return(t0)\n", - " \n", - "def eval_sf(x,sf):\n", - " sf_ok = 1\n", - " sf = eval(sf)\n", - "\n", - " for i in range(0,len(sf)):\n", - " if sf[i] > -1e-10:\n", - " sf_ok = 0\n", - " break;\n", - " \n", - " return sf_ok\n", - "\n", - "\n", - "# get data from python dictionary functions\n", - "#-------------------------------------------#\n", - "def get_dpdx(ss,ph):\n", - " #get entries\n", - " pid = list(ss[ph]['p'].keys())\n", - " cv = list(ss[ph]['cv'].keys())\n", - "\n", - " # create array of variable symbols\n", - " x_array = ''\n", - " for i in range(0,len(cv)):\n", - " x_array += 'x['+str(i)+'] ' \n", - " x_array = symbols(x_array.strip())\n", - "\n", - "\n", - " # differentiate and replace\n", - " dp_dx = [[0] * (len(cv)) for i in range(len(pid))]\n", - " for c,i in enumerate(pid):\n", - " term = sympify(ss[ph]['p'][i])\n", - " for d,j in enumerate(cv):\n", - " dp_dx[c][d] = diff(term,cv[d])\n", - " if (len(cv) == 1):\n", - " dp_dx[c][d] = dp_dx[c][d].subs(cv[0],x_array)\n", - " else:\n", - " for k in range(0,len(cv)):\n", - " dp_dx[c][d] = dp_dx[c][d].subs(cv[k],x_array[k])\n", - " \n", - " # turn integer to float for the C version\n", - " for j,b in enumerate(dp_dx):\n", - " for k,c in enumerate(b):\n", - " tmp = dp_dx[j][k]\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " tmp = tmp.subs(a, float(a))\n", - " dp_dx[j][k] = tmp\n", - "\n", - " return dp_dx\n", - "\n", - "def get_dsf_dx(ss,ph):\n", - "\n", - " sfid = list(ss[ph]['sf'].keys())\n", - " cv = list(ss[ph]['cv'].keys())\n", - " \n", - " # create array of variable symbols\n", - " x_array = ''\n", - " for i in range(0,len(cv)):\n", - " x_array += 'x['+str(i)+'] ' \n", - " x_array = symbols(x_array.strip())\n", - "\n", - " # differentiate and replace\n", - " dsf_dx = [[0] * (len(cv)) for i in range(len(sfid))]\n", - " sf = [0] * (len(sfid))\n", - " for c,i in enumerate(sfid):\n", - " term = sympify(ss[ph]['sf'][i])\n", - " sf[c] = -term;\n", - " if (len(cv) == 1):\n", - " sf[c] = sf[c].subs(cv[0],x_array)\n", - " else:\n", - " for k in range(0,len(cv)):\n", - " sf[c] = sf[c].subs(cv[k],x_array[k])\n", - " \n", - " for d,j in enumerate(cv):\n", - " dsf_dx[c][d] = - diff(term,cv[d])\n", - " if (len(cv) == 1):\n", - " dsf_dx[c][d] = dsf_dx[c][d].subs(cv[0],x_array)\n", - " else:\n", - " for k in range(0,len(cv)):\n", - " dsf_dx[c][d] = dsf_dx[c][d].subs(cv[k],x_array[k])\n", - " \n", - " \n", - " # turn integer to float for the C version\n", - " for j,b in enumerate(dsf_dx):\n", - " for k,c in enumerate(b):\n", - " tmp = dsf_dx[j][k]\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " tmp = tmp.subs(a, float(a))\n", - " dsf_dx[j][k] = tmp\n", - "\n", - " for k,c in enumerate(sf):\n", - " tmp = sf[k]\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " tmp = tmp.subs(a, float(a))\n", - " sf[k] = tmp\n", - "\n", - " return dsf_dx,sf\n", - "\n", - "def get_idm(ss,ph):\n", - "\n", - " idmid = list(ss[ph]['idm'].keys())\n", - " sf = list(ss[ph]['sf'].keys())\n", - " \n", - " # create array of variable symbols\n", - " x_array = ''\n", - " for i in range(0,len(sf)):\n", - " x_array += 'sf['+str(i)+'] ' \n", - " x_array = symbols(x_array.strip())\n", - "\n", - " # differentiate and replace\n", - " idm = [0] * (len(idmid))\n", - " for c,i in enumerate(idmid):\n", - " term = sympify(ss[ph]['idm'][i])\n", - " idm[c] = term;\n", - " if (len(sf) == 1):\n", - " idm[c] = idm[c].subs(sf[0],x_array)\n", - " else:\n", - " for k in range(0,len(sf)):\n", - " idm[c] = idm[c].subs(sf[k],x_array[k])\n", - "\n", - " # turn integer to floar for the C version\n", - " for k,c in enumerate(idm):\n", - " tmp = idm[k]\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " tmp = tmp.subs(a, float(a))\n", - " idm[k] = tmp\n", - "\n", - " \n", - " return idm\n", - "\n", - "def get_p(ss,ph):\n", - "\n", - " pid = list(ss[ph]['p'].keys())\n", - " cv = list(ss[ph]['cv'].keys())\n", - " \n", - " # create array of variable symbols\n", - " x_array = ''\n", - " for i in range(0,len(cv)):\n", - " x_array += 'x['+str(i)+'] ' \n", - " x_array = symbols(x_array.strip())\n", - "\n", - " # deplace\n", - " p = [0] * (len(pid))\n", - " for c,i in enumerate(pid):\n", - " term = sympify(ss[ph]['p'][i])\n", - " p[c] = term;\n", - " if (len(cv) == 1):\n", - " p[c] = p[c].subs(cv[0],x_array)\n", - " else:\n", - " for k in range(0,len(cv)):\n", - " p[c] = p[c].subs(cv[k],x_array[k])\n", - " \n", - " # turn integer to float for the C version \n", - " for k,c in enumerate(p):\n", - " tmp = p[k]\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " tmp = tmp.subs(a, float(a))\n", - " p[k] = tmp\n", - " \n", - " return p\n", - "\n", - "\n", - "# print functions\n", - "#-----------------#\n", - "def toMAGEMin_mem_size(ss,db,ph,op):\n", - "\n", - " os = ' '\n", - " op += '/**\\n'\n", - " op += os+'allocate memory for '+ph+'\\n'\n", - " op += '*/\\n'\n", - " op += 'SS_ref G_SS_'+db+'_'+ph+'_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){\\n'\n", - " op += os+'\\n'\n", - " op += os+'SS_ref_db.is_liq = '+'0'+';\\n' \n", - " op += os+'SS_ref_db.symmetry = '+str(ss[ph]['symmetry'])+';\\n' \n", - " op += os+'SS_ref_db.n_sf = '+str(len(ss[ph]['sf']))+';\\n' \n", - " op += os+'SS_ref_db.n_em = '+str(len(ss[ph]['p']))+';\\n' \n", - " if ss[ph]['symmetry'] == 0:\n", - " op += os+'SS_ref_db.n_v = '+str(len(ss[ph]['v']))+';\\n' \n", - " op += os+'SS_ref_db.n_w = '+str(len(ss[ph]['W']))+';\\n' \n", - " op += os+'SS_ref_db.n_xeos = '+str(len(ss[ph]['p'])-1)+';\\n' \n", - " op += os+'SS_ref_db.CstFactor = 0;\\n' \n", - " op += os+'\\n'\n", - " op += os+'return SS_ref_db;\\n' \n", - " op += '}\\n' \n", - " op += '\\n' \n", - " return(op)\n", - "\n", - "def toMAGEMin_dpdx(ss,db,ph,dp_dx,op):\n", - " os = ' '\n", - " op += '\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Update dpdx matrix of '+ph+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void dpdx_'+db+'_'+ph+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double **dp_dx = d->dp_dx;\\n\\n'\n", - "\n", - " for i in range(0,len(dp_dx)):\n", - " for j in range(0,len(dp_dx[0])):\n", - " op += os+'dp_dx['+str(i)+']['+str(j)+'] = '+(str(dp_dx[i][j]))+'; ' \n", - " op += os+'\\n'\n", - " op += '}\\n'\n", - " op += '\\n' \n", - "\n", - " return op\n", - "\n", - "def toMAGEMin_ineq(ss,db,ph,dsf_dx,sf,op):\n", - " out_name = 'MAGEMin_Ineq_'+db+'_'+ph+\".txt\"\n", - " os = ' '\n", - " op += '/**\\n'\n", - " op += os + 'Inequality constraints for '+ph+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void '+ph+'_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){\\n'\n", - " for i in range(0,len(sf)):\n", - "# op += os+'double c'+ str(ii)+'(unsigned n, const double *x, double *grad, void *data){\\n' \n", - " op += os+'result['+str(i)+'] = ( eps_sf + ' + str(sf[i])+');\\n' \n", - " op += '\\n' \n", - " op += os+'if (grad) {\\n' \n", - " n = 0;\n", - " for i in range(0,len(dsf_dx)):\n", - " for j in range(0,len(dsf_dx[0])):\n", - " op += os+os+'grad['+str(n)+'] = ' + str(dsf_dx[i][j]) + ';\\n' \n", - " n += 1\n", - " op += os+'}\\n' \n", - " \n", - " op += '\\n' \n", - " op += os+'return;\\n' \n", - " op += '};\\n' \n", - " op += '\\n' \n", - " \n", - " return op\n", - "\n", - "def toMAGEMin_p(ss,db,ph,p,op):\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Endmember fraction of '+ph+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void px_'+db+'_'+ph+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double *p = d->p;\\n'\n", - " \n", - " for i in range(0,len(p)):\n", - " op += os+' p['+str(i)+'] = '+(str(p[i]))+';\\n' \n", - " op += '}\\n'\n", - " op += '\\n' \n", - "\n", - " return op\n", - "\n", - "def toMAGEMin_obj(ss,db,ph,sf,idm,op):\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Objective function of '+ph+'\\n'\n", - " op += '*/\\n'\n", - " op += 'double obj_'+db+'_'+ph+'(unsigned n, const double *x, double *grad, void *SS_ref_db){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n\\n'\n", - " op += os+'int n_em = d->n_em;\\n'\n", - " op += os+'double P = d->P;\\n'\n", - " op += os+'double T = d->T;\\n'\n", - " op += os+'double R = d->R;\\n\\n'\n", - "\n", - " op += os+'double *gb = d->gb_lvl;\\n'\n", - " if (ss[ph]['symmetry'] == 0):\n", - " op += os+'double *mat_phi = d->mat_phi;\\n'\n", - " op += os+'double *mu_Gex = d->mu_Gex;\\n'\n", - " op += os+'double *sf = d->sf;\\n'\n", - " op += os+'double *mu = d->mu;\\n'\n", - "\n", - " op += os+'px_'+db+'_'+ph+'(SS_ref_db,x);\\n\\n'\n", - " \n", - " if (ss[ph]['symmetry'] == 1):\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'mu_Gex[i] = 0.0;\\n'\n", - " op += os+os+'int it = 0;\\n'\n", - " op += os+os+'for (int j = 0; j < d->n_xeos; j++){\\n'\n", - " op += os+os+os+'for (int k = j+1; k < n_em; k++){\\n'\n", - " op += os+os+os+os+'mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);\\n' \n", - " op += os+os+os+os+'it += 1;\\n' \n", - " op += os+os+os+'}\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+'}\\n'\n", - " \n", - " if (ss[ph]['symmetry'] == 0):\n", - " op += os+'d->sum_v = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n' \n", - " op += os+os+'d->sum_v += d->p[i]*d->v[i];\\n' \n", - " op += os+'}\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v;\\n'\n", - " op += os+'}\\n'\n", - " op += os+'\\n'\n", - " op += os+'for (int i = 0; i < d->n_em; i++){\\n' \n", - " op += os+os+'mu_Gex[i] = 0.0;\\n'\n", - " op += os+os+'int it = 0;\\n'\n", - " op += os+os+'for (int j = 0; j < d->n_xeos; j++){\\n'\n", - " op += os+os+os+'for (int k = j+1; k < d->n_em; k++){\\n' \n", - " op += os+os+os+os+'mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));\\n' \n", - " op += os+os+os+os+'it += 1;\\n'\n", - " op += os+os+os+'}\\n'\n", - " op += os+os+'}\\n'\n", - " op += os+'}\\n'\n", - " \n", - " op += os+'\\n'\n", - " for i in range(0,len(sf)):\n", - " op += os+'sf['+str(i)+'] = '+(str(-sf[i]))+';\\n' \n", - " op += os+'\\n'\n", - " op += os+'\\n'\n", - " for i in range(0,len(idm)):\n", - " op += os+'mu['+str(i)+'] = gb['+str(i)+'] + R*T*creal(clog('+(str(ccode(idm[i]))).replace(\"pow\", \"cpow\")+')) + mu_Gex['+str(i)+'];\\n'\n", - " \n", - " op += os+'\\n'\n", - "\n", - " op += os+'d->sum_apep = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->sum_apep += d->ape[i]*d->p[i];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'d->factor = d->fbc/d->sum_apep;\\n\\n'\n", - "\n", - " op += os+'d->df_raw = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->df_raw += mu[i]*d->p[i];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'d->df = d->df_raw * d->factor;\\n\\n'\n", - "\n", - " op += os+'if (grad){\\n'\n", - " op += os+os+'double *dfx = d->dfx;\\n'\n", - " op += os+os+'double **dp_dx = d->dp_dx;\\n'\n", - " op += os+os+'dpdx_'+db+'_'+ph+'(SS_ref_db,x);\\n'\n", - " op += os+os+'for (int i = 0; i < (d->n_xeos); i++){\\n'\n", - " op += os+os+os+'dfx[i] = 0.0;\\n'\n", - " op += os+os+os+'for (int j = 0; j < n_em; j++){\\n'\n", - " op += os+os+os+os+'dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];\\n'\n", - " op += os+os+os+'}\\n'\n", - " op += os+os+os+'grad[i] = creal(dfx[i]);\\n'\n", - " op += os+os+'}\\n'\n", - " op += os+'}\\n\\n'\n", - " op += os+'return d->df;\\n' \n", - " op += '}\\n'\n", - " \n", - " return op\n", - "\n", - "def toMAGEMin_fct_collect(ss,db,op): #this generate the collector functions for various parts of the C code\n", - " op += 'PC FUNCTION\\n\\n' \n", - " op += ' if (gv.EM_database == 0){\\n'\n", - " for i,ph in enumerate(ss):\n", - " if i == 0:\n", - " op += ' if (strcmp( name, \"'+str(ph)+'\") == 0 ){\\n'\n", - " else:\n", - " op += ' else if (strcmp( name, \"'+str(ph)+'\") == 0 ){\\n'\n", - " op += ' G0 = obj_'+db+'_'+str(ph)+'(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);\\n'\n", - " op += ' }\\n'\n", - " op += ' else{\\n'\n", - " op += ' printf(\"\\\\nsolid solution \\'%s\\' is not in the database\\\\n\",name);\\n'\n", - " op += ' }\\n'\n", - " op += ' }\\n'\n", - " \n", - " op += '\\n\\n'\n", - " op += 'P2X\\n\\n' \n", - " \n", - " \n", - " op += ' if (gv.EM_database == 0){\\n'\n", - " for i,ph in enumerate(ss):\n", - " if i == 0:\n", - " op += ' if (strcmp( name, \"'+str(ph)+'\") == 0 ){\\n'\n", - " else:\n", - " op += ' else if (strcmp( name, \"'+str(ph)+'\") == 0 ){\\n'\n", - " op += ' p2x_'+db+'_'+str(ph)+'(&SS_ref_db, eps);\\n'\n", - " op += ' }\\n'\n", - " op += ' else{\\n'\n", - " op += ' printf(\"\\\\nsolid solution \\'%s\\' is not in the database\\\\n\",name);\\n'\n", - " op += ' }\\n'\n", - " op += ' }\\n'\n", - " \n", - " op += '\\n\\n'\n", - " op += 'NLOPT\\n\\n' \n", - " \n", - " op += ' if (gv.EM_database == 0){\\n'\n", - " for i,ph in enumerate(ss):\n", - " if i == 0:\n", - " op += ' if (strcmp( gv.SS_list[index], \"'+str(ph)+'\") == 0){\\n'\n", - " else:\n", - " op += ' else if (strcmp( gv.SS_list[index], \"'+str(ph)+'\") == 0){\\n'\n", - " op += ' SS_ref_db = NLopt_opt_'+db+'_'+str(ph)+'_function( gv, SS_ref_db);}\\n'\n", - " op += ' else{\\n'\n", - " op += ' printf(\"\\\\nsolid solution \\'%s index %d\\' is not in the database\\\\n\",gv.SS_list[index], index);\\n'\n", - " op += ' }\\n'\n", - " op += ' }\\n'\n", - " \n", - " op += '\\n\\n'\n", - " op += 'GSS INIT\\n\\n' \n", - " \n", - " op += ' if (EM_database == 0){\\n'\n", - " for i,ph in enumerate(ss):\n", - " if i == 0:\n", - " op += ' if (strcmp( name, \"'+str(ph)+'\") == 0 ){\\n'\n", - " else:\n", - " op += ' else if (strcmp( name, \"'+str(ph)+'\") == 0 ){\\n'\n", - " op += ' SS_ref_db = G_SS_'+db+'_'+str(ph)+'_init_function(SS_ref_db, EM_database, gv); }\\n'\n", - " op += ' else{\\n'\n", - " op += ' printf(\"\\\\nsolid solution \\'%s\\' is not in the database\\\\n\",name);\\n'\n", - " op += ' }\\n'\n", - " op += ' }\\n'\n", - " \n", - " op += '\\n\\n'\n", - " op += 'GSS FUNCTION\\n\\n' \n", - " op += ' /* Associate the right solid-solution data */\\n'\n", - " op += ' for (int FD = 0; FD < gv.n_Diff; FD++){\t\t\t\t/* cycle twice in order to get gb_P_eps to calculate densities later on */\\n'\n", - " op += ' if (FD == 8 || FD == 9){\t\t\t\t// dG/dP0 to get Volume at P = 1bar\\n'\n", - " op += ' SS_ref_db.P = 1.+ gv.gb_P_eps*gv.pdev[0][FD];\\n'\n", - " op += ' SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD];\\n'\n", - " op += ' }\\n'\n", - " op += ' else{\\n'\n", - " op += ' SS_ref_db.P = P + gv.gb_P_eps*gv.pdev[0][FD];\\n' \n", - " op += ' SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD];\\n' \n", - " op += ' }\\n' \n", - "\n", - " for i,ph in enumerate(ss):\n", - " if i == 0:\n", - " op += ' if (strcmp( name, \"'+str(ph)+'\") == 0 ){\\n'\n", - " else:\n", - " op += ' else if (strcmp( name, \"'+str(ph)+'\") == 0 ){\\n'\n", - " \n", - " #this part has to be included manually, or using the endmembers composition\n", - "# op += ' if (z_b.bulk_rock[10] == 0.){\\n'\n", - "# op += ' SS_ref_db.ss_flags[0] = 0;\\n' \n", - "# op += ' }\\n' \n", - "\n", - " op += ' SS_ref_db = G_SS_'+db+'_'+str(ph)+'_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);\t}\\n'\n", - " op += ' else{\\n'\n", - " op += ' printf(\"\\\\nsolid solution \\'%s\\' is not in the database\\\\n\",name);\t}\\n'\n", - " op += '\\n'\n", - " op += ' for (int j = 0; j < SS_ref_db.n_em; j++){\\n'\n", - " op += ' SS_ref_db.mu_array[FD][j] = SS_ref_db.gbase[j];\\n'\n", - " op += ' // printf(\" %+10.10f\",SS_ref_db.gbase[j]);\\n'\n", - " op += ' }\\n'\n", - " op += ' }'\n", - "\n", - "\n", - " return op\n", - "\n", - "def toMAGEMin_make(ss,db,ph,op):\n", - " \n", - " W = ss[ph]['W']\n", - " \n", - " if ss[ph]['symmetry'] == 0:\n", - " v = ss[ph]['v']\n", - " \n", - " n_em = len(ss[ph]['p'])\n", - " make = [0]*n_em;\n", - " \n", - " emname = list(ss[ph]['make'].keys())\n", - " for c,i in enumerate(emname):\n", - " ss[ph]['make'][i] = replaceSymbols(ss[ph]['make'][i],'per','pertmp')\n", - " \n", - " for c,i in enumerate(emname):\n", - " make[c] = sympify(ss[ph]['make'][i])\n", - " \n", - " exclude = [sympify('P'),sympify('T')];\n", - " em = [];\n", - " for i in make:\n", - " for key in i.free_symbols:\n", - " if key not in em and key not in exclude:\n", - " em.append(key)\n", - " \n", - " os = ' '\n", - " op += '/**\\n'\n", - " op += ' retrieve reference thermodynamic data for '+db+'_'+ph+'\\n'\n", - " op += '*/\\n'\n", - " op += 'SS_ref G_SS_'+db+'_'+ph+'_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){\\n'\n", - " op += os+'\\n'\n", - " op += os+'int i, j;\\n'\n", - " op += os+'int n_em = SS_ref_db.n_em;\\n'\n", - " op += os+'\\n'\n", - " op += os+'char *EM_tmp[] \t\t= {'\n", - " for i,val in enumerate(emname):\n", - " if i < n_em-1:\n", - " op += '\"'+str(val)+'\",'\n", - " else:\n", - " op += '\"'+str(val)+'\"'\n", - " op += '};\\n'\n", - " op += os+'for (int i = 0; i < SS_ref_db.n_em; i++){\\n'\n", - " op += os+os+'strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);\\n'\n", - " op += os+'};\\n'\n", - "\n", - " op += os+'\\n'\n", - " for i in range(0,len(ss[ph]['W'])):\n", - " rhs = re.sub(r'([PT])', r'SS_ref_db.\\1', W[i])\n", - " op += os+'SS_ref_db.W['+str(i)+'] = '+rhs+';\\n'\n", - " op += os+'\\n'\n", - " if ss[ph]['symmetry'] == 0:\n", - " for i in range(0,len(ss[ph]['v'])):\n", - " op += os+'SS_ref_db.v['+str(i)+'] = '+str(v[i])+';\\n'\n", - " op += os+'\\n'\n", - " op += os+'\\n'\n", - " for i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " opt = 'disordered'\n", - " suf = 'di';\n", - " name = str(i)[2:] \n", - " elif (str(i)[0:2] == 'o_'):\n", - " opt = 'ordered'\n", - " suf = 'or';\n", - " name = str(i)[2:] \n", - " elif (str(i)[0:2] == 'e_'):\n", - " opt = 'equilibrium'\n", - " suf = 'eq';\n", - " name = str(i)[2:] \n", - " else:\n", - " opt = 'equilibrium'\n", - " suf = 'eq';\n", - " name = str(i)\n", - "\n", - " op += os+'em_data '+name+'_'+suf+' \t\t= get_em_data(\t\tEM_database, \\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tlen_ox,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tz_b,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\t\"'+name+'\", \\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\t\"'+opt+'\"\t);\\n'\n", - " op += os+'\\n'\n", - "\n", - " for i in range(0,n_em):\n", - " op += os+ 'SS_ref_db.gbase['+str(i)+'] \t\t= '+print_em_gb(em,make[i])+';\\n'\n", - " op += os+'\\n'\n", - "\n", - " for i in range(0,n_em):\n", - " op += os+ 'SS_ref_db.ElShearMod['+str(i)+'] \t= '+print_em_shearM(em,make[i])+';\\n'\n", - " op += os+'\\n'\n", - "\n", - " op += os+'for (i = 0; i < len_ox; i++){\\n'\n", - " for i in range(0,n_em):\n", - " op += os+os+ 'SS_ref_db.Comp['+str(i)+'][i] \t= '+print_em_C(em,make[i])+';\\n'\n", - " op += os+'}\\n'\n", - " op += os+'\\n'\n", - " op += os+'for (i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'SS_ref_db.z_em[i] = 1.0;\\n'\n", - " op += os+'};\\n'\n", - " op += os+'\\n'\n", - " op += os+'!!! RANGE MISSING, WAIT FOR UPDATE !!!\\n\\n'\n", - "# for i in range(0,n_em-1):\n", - "# op += os+ 'SS_ref_db.bounds_ref['+str(i)+'][0] = '+str(float(Range[i][0]))+'+eps; SS_ref_db.bounds_ref['+str(i)+'][1] = '+str(float(Range[i][1]))+'-eps;\\n'\n", - "# op += os+'\\n'\n", - " op += os+'return SS_ref_db;\\n'\n", - " op += '}\\n'\n", - " op += '\\n'\n", - " \n", - " # there is a strange function conflict with per...\n", - " # here per is first replaced with pertmp then replaced back to per\n", - " op = replaceSymbols(op,'pertmp','per')\n", - " \n", - " \n", - " return op \n", - "\n", - "def toMAGEMin_gen_PC(ss,db,ph,stp,sf,op):\n", - "\n", - "\n", - "# sf2 = str(sf)\n", - " d = len(ss[ph]['p']) - 1\n", - " shift = 0.0001 \n", - " print(\"Database : [\",db,\"]\")\n", - " print(\"Solution phase : [\",ph,\"]\")\n", - " print(\"Dims : [\",d,\"]\")\n", - " print(\"step length : [\",stp,\"]\") \n", - " \n", - " # generalized nested loop\n", - " xeos_list = [];\n", - " min_val = 0;\n", - " ip = [min_val]*(d+1);\n", - " nstep = [min_val]*(d+1);\n", - " min_arr = [min_val]*(d+1);\n", - " max_arr = [min_val]*(d+1);\n", - "\n", - " for i in range(0,d):\n", - " nstep[i+1] = int((ss[ph]['range']['ub'][i] -ss[ph]['range']['lb'][i])/stp)+1;\n", - " min_arr[i+1] = ss[ph]['range']['lb'][i];\n", - " max_arr[i+1] = nstep[i+1];\n", - "\n", - " print(\"number of subdivisions :\",nstep) \n", - " t = time.time()\n", - " xeos_list = [];\n", - " pp = d\n", - " while ip[0] == min_val:\n", - "\n", - " xcv = np.array(ip[1:d+1], dtype=np.float32)*stp+shift\n", - " xcv += np.array(min_arr[1:d+1], dtype=np.float32)\n", - "# sf_ok = eval_sf(x,sf2)\n", - " sf_ok = pc_gen(xcv,sf)\n", - "\n", - " if sf_ok == 1:\n", - " xeos_list.append(xcv)\n", - "\n", - " ip[pp] += 1;\n", - " while ip[pp] == max_arr[pp]:\n", - " ip[pp] = min_val;\n", - " pp -= 1;\n", - " if pp == 1:\n", - " print('*')\n", - " ip[pp] += 1;\n", - " if (ip[pp] != nstep[pp]):\n", - " pp = d \n", - " \n", - " elapsed = time.time() - t\n", - " out = np.array(xeos_list)\n", - " npc = len(out);\n", - " print(\"time to generate PC :\",elapsed, \"seconds\")\n", - " print(\"number of generated PC :\",npc)\n", - "\n", - " nxeos = d;\n", - " \n", - " op += 'struct ss_pc '+db+'_'+ph+'_pc_xeos['+str(npc)+'] = {\\n';\n", - " for i in range(0,npc):\n", - " op += '{{'\n", - " for j in range(0,nxeos):\n", - " op += str('%1.6f' %out[i][j])\n", - " if j < nxeos-1:\n", - " op += (',')\n", - " else:\n", - " if i < npc-1:\n", - " op += '}},'\n", - " else:\n", - " op += '}}};'\n", - " op += '\\n'\n", - " op += '\\n' \n", - " return op \n", - "\n", - "def toMAGEMin_p2cv(ss,db,ph,cv_mb,op):\n", - " \n", - " in_var = list(ss[ph]['cv'].keys())\n", - " n_em = len(ss[ph]['p'])\n", - "\n", - " cv = cv_mb[ph]\n", - " pout = [0]*(n_em-1)\n", - " for ii, val in enumerate(cv):\n", - " t0 = str(val)\n", - " for i in range(n_em-1,-1,-1):\n", - " inv = 'p'+str(i)\n", - " outv = 'd->p['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " for i in range(n_em-2,-1,-1):\n", - " inv = in_var[i]\n", - " outv = 'd->iguess['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - "\n", - " os = ' '\n", - " op += '/**\\n'\n", - " op += os + 'Endmember to xeos for '+ph+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void p2x_'+db+'_'+ph+'(void *SS_ref_db, double eps){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'\\n' \n", - " for i in pout:\n", - " op += os+str(i)+';\\n'\n", - "\n", - " op += os+'\\n' \n", - " op += os+'for (int i = 0; i < d->n_xeos; i++){\\n' \n", - " op += os+os+'if (d->iguess[i] < d->bounds[i][0]){\\n' \n", - " op += os+os+os+'d->iguess[i] = d->bounds[i][0];\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+os+'if (d->iguess[i] > d->bounds[i][1]){\\n' \n", - " op += os+os+os+'d->iguess[i] = d->bounds[i][1];\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+'}\\n' \n", - " op += '}\\n'\n", - " op += '\\n'\n", - " return(op)\n", - " \n", - "def save2file(db,ph,name,op):\n", - " out_name = 'toMAGEMin_'+name+'_'+db+'.txt'\n", - " text_file = open(out_name, \"w\")\n", - " n = text_file.write(op)\n", - " print(\"saved to file :\",out_name, \"...\")\n", - " \n", - "def get_pc_gen(db,ph):\n", - " op = ''\n", - " op += 'def pc_gen(xcv,sf):\\n'\n", - " op += ' sf_ok = 1\\n';\n", - " op += '\\n' \n", - " cv = list(ss[ph]['cv'].keys()) \n", - " for i,j in enumerate(cv):\n", - " op += ' '+str(j)+' = xcv['+str(i)+'] \\n';\n", - " op += '\\n' \n", - " for i,j in enumerate(ss[ph]['sf']):\n", - " op += ' sf['+str(i)+'] = '+str(ss[ph]['sf'][j])+'\\n';\n", - "\n", - " op += '\\n' \n", - " op += ' for i in range(0,len(sf)):\\n'\n", - " op += ' if sf[i] <= 1e-10:\\n'\n", - " op += ' sf_ok = 0\\n'\n", - " op += '\\n' \n", - " op += ' return sf_ok' \n", - "\n", - " return op\n" - ] - }, - { - "cell_type": "code", - "execution_count": 24, - "id": "95b4bdbb", - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# turn database into python dictionary\n", - "with open(database, 'r') as f2:\n", - " data = f2.read()\n", - " data = replaceSymbols(data,'h2o','wat')\n", - " \n", - "line = []\n", - "tmp_ss = []\n", - "ss = {}\n", - "si = 0\n", - "\n", - "# split file per line\n", - "for c,i in enumerate(data):\n", - " if i == '\\n':\n", - " se = c\n", - " line.append(data[si:se])\n", - " si = c+1\n", - "# get starting line of the ss description\n", - "for i in range(1,len(line)):\n", - " if line[i] == '#' and line[i-1] == '#':\n", - " start = i;\n", - " break\n", - "\n", - "# get solution phase starting and ending lines\n", - "for i in range(start,len(line)): \n", - " if line[i][0:3] == ' ==' and line[i-1] == '#':\n", - " tmp_ss.append(i+1)\n", - "\n", - "tmp_ss.append(len(line)) \n", - " \n", - "# go through every phase and get the mane of the phase to store in a dictionary \n", - "for i in range(0,len(tmp_ss)-1): \n", - " phase = ''\n", - " mk = []\n", - " for j in range(tmp_ss[i],tmp_ss[i+1]):\n", - " if (line[j] == ' starting guesses'):\n", - " sg = j\n", - " ss_name = re.findall('\\((.*?)\\)', line[j+1])\n", - " phase = ss_name[0]\n", - " inout = {phase:[tmp_ss[i],tmp_ss[i+1]]}\n", - " ss[phase] = inout\n", - "\n", - " if (line[j] == ' site fractions'):\n", - " sf = j\n", - " if (line[j][0:13] == ' non-ideality'): \n", - " ni = j\n", - " if (line[j][0:13] == ' ideal mixing'): \n", - " im = j\n", - " if (line[j][0:8] == ' \"make\" '): \n", - " mk = j\n", - " if (line[j][0:12] == ' proportions'): \n", - " pr = j\n", - " \n", - " if not mk:\n", - " mk = tmp_ss[i+1]-1\n", - "\n", - " # get margules\n", - " for j in range(ni+1,mk-1):\n", - " if len(line[j]) > 0:\n", - " res = line[j][line[j].find(\"(\")-1]\n", - " if res == 'W':\n", - " if not 'W' in ss[phase]:\n", - " inout = {'W':[]}\n", - " ss[phase].update(inout)\n", - " \n", - " marg = line[j].split(\"=\")\n", - " ss[phase]['W'].append(marg[1].strip())\n", - " \n", - " if res == 'v':\n", - " if not 'v' in ss[phase]:\n", - " inout = {'v':[]}\n", - " ss[phase].update(inout)\n", - " \n", - " marg = line[j].split(\"=\")\n", - " ss[phase]['v'].append(marg[1].strip())\n", - " \n", - " #site fraction\n", - " for j in range(sf+1,pr-1):\n", - " if len(line[j]) > 0:\n", - " if not 'sf' in ss[phase]:\n", - " inout = {'sf':{}}\n", - " ss[phase].update(inout)\n", - " \n", - " sitef = line[j].split(\"=\")\n", - " lhs = re.sub(r'\\(|\\)', '', sitef[0]).strip()\n", - " rhs = re.sub(r'([-+]\\s*)?(\\d+)([a-zA-Z]{1,3})', r'\\g<1>\\g<2>*\\g<3>', sitef[1], flags=re.IGNORECASE).strip()\n", - " \n", - " inout = {lhs:rhs.lower()}\n", - " ss[phase]['sf'].update(inout)\n", - " \n", - " # compositional variables\n", - " for j in range(sg+1,sf-1):\n", - " if len(line[j]) > 0:\n", - " if not 'cv' in ss[phase]:\n", - " inout = {'cv':{}}\n", - " ss[phase].update(inout)\n", - " \n", - " cv = line[j].split(\"=\")\n", - " lhs = re.sub(r'\\([^)]*\\)', '', cv[0]).strip()\n", - " inout = {lhs.lower():cv[1].strip()}\n", - " ss[phase]['cv'].update(inout)\n", - " \n", - " # proportions \n", - " for j in range(pr+1,im-1):\n", - " if len(line[j]) > 0:\n", - " if not 'p' in ss[phase]:\n", - " inout = {'p':{}}\n", - " ss[phase].update(inout)\n", - " \n", - " prop = line[j].split(\"=\")\n", - " rhs = result = re.sub(r'([-+]\\s*)?(\\d+)([a-zA-Z]{1,3})', r'\\g<1>\\g<2>*\\g<3>', prop[1], flags=re.IGNORECASE).strip()\n", - " \n", - " inout = {prop[0].strip():rhs.lower()}\n", - " ss[phase]['p'].update(inout) \n", - " \n", - " # range \n", - " if not 'range' in ss[phase]:\n", - " inout = {'range':{}}\n", - " ss[phase].update(inout)\n", - " \n", - " inout = {'lb':[0]*(len(ss[phase]['p'])-1)}\n", - " ss[phase]['range'].update(inout)\n", - " inout = {'ub':[1]*(len(ss[phase]['p'])-1)}\n", - " ss[phase]['range'].update(inout) \n", - " \n", - " cvid = 0;\n", - " for j in range(sg+1,sf-1):\n", - " if len(line[j]) > 0:\n", - "\n", - " cv = line[j].split(\"=\")\n", - " \n", - " lb = range_number = re.search(r\"range\\s+([-+]?\\d*\\.\\d+|[-+]?\\d+)\\s*<\", str(cv)).group(1)\n", - " ub = number_after_gt = re.search(r\">\\s*([-+]?\\d*\\.\\d+|[-+]?\\d+)\", str(cv)).group(1)\n", - " ss[phase]['range']['lb'][cvid] = float(lb);\n", - " ss[phase]['range']['ub'][cvid] = float(ub);\n", - " cvid += 1;\n", - "# print(float(lb),ub)\n", - " \n", - " \n", - " # ideal mixing \n", - " for j in range(im+1,ni-1):\n", - " if len(line[j]) > 0:\n", - " if not 'idm' in ss[phase]:\n", - " inout = {'idm':{}}\n", - " ss[phase].update(inout)\n", - " \n", - " idm = line[j].split(\"=\")\n", - " lhs = re.sub(r'\\(|\\)', '', idm[0]).strip()\n", - " rhs = re.sub(r\"\\(([^\\(\\)\\+\\-\\*/]+)\\)\", lambda match: match.group(1), idm[1]).strip()\n", - "\n", - " inout = {lhs:rhs}\n", - " ss[phase]['idm'].update(inout) \n", - " \n", - " \n", - " if mk == tmp_ss[i+1]-1: #then not composite make definition\n", - " if not 'make' in ss[phase]:\n", - " inout = {'make':{}}\n", - " ss[phase].update(inout)\n", - " \n", - " for x in ss[phase]['p'].items():\n", - " inout = {x[0]:x[0]}\n", - " ss[phase]['make'].update(inout) \n", - " else:\n", - " if not 'make' in ss[phase]:\n", - " inout = {'make':{}}\n", - " ss[phase].update(inout)\n", - " \n", - " \n", - " for x in ss[phase]['p'].items():\n", - " inout = {x[0]:x[0]}\n", - " \n", - " for j in range(mk+1,tmp_ss[i+1]-1):\n", - " if len(line[j]) > 0:\n", - " make = line[j].split(\"=\")\n", - " if x[0] == make[0].strip():\n", - " rhs = re.sub(r'\\([^)]*\\)', '', make[1]).strip()\n", - " rhs2 = re.sub(r'\\b(\\w+)-(\\w+)\\b', r'\\1_\\2', rhs)\n", - " rhs3 = re.sub(r'(\\d+)\\s+([a-zA-Z]+)', r'\\1*\\2', rhs2)\n", - " inout = {x[0]:rhs3}\n", - " \n", - " ss[phase]['make'].update(inout) \n", - " \n", - " if 'v' in ss[phase]:\n", - " inout = {'symmetry':0}\n", - " else:\n", - " inout = {'symmetry':1}\n", - " ss[phase].update(inout) \n", - " \n", - " # turn into float for C\n", - " for j,b in enumerate(ss[phase]['W']):\n", - " tmp = sympify(b)\n", - " for a in preorder_traversal(tmp):\n", - " if isinstance(a, Rational):\n", - " tmp = tmp.subs(a, float(a))\n", - " ss[phase]['W'][j] = str(tmp)\n", - "\n", - " if 'v' in ss[phase]:\n", - " for j,b in enumerate(ss[phase]['v']):\n", - " tmp = sympify(b)\n", - " for a in preorder_traversal(tmp):\n", - " if isinstance(a, Rational):\n", - " tmp = tmp.subs(a, float(a))\n", - " ss[phase]['v'][j] = str(tmp)" - ] - }, - { - "cell_type": "code", - "execution_count": 25, - "id": "3b80d46d", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "saved to file : toMAGEMin_collect_fct_ig.txt ...\n" - ] - } - ], - "source": [ - "op = ''\n", - "ph = ''\n", - "op = toMAGEMin_fct_collect(ss,db,op)\n", - "name = 'collect_fct'\n", - "save2file(db,ph,name,op)" - ] - }, - { - "cell_type": "code", - "execution_count": 26, - "id": "a73188c5", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "saved to file : toMAGEMin_mem_size_ig.txt ...\n" - ] - } - ], - "source": [ - "### PRINT ALL MEM SIZE ###\n", - "op = ''\n", - "for ph in ss:\n", - " op = toMAGEMin_mem_size(ss,db,ph,op)\n", - "\n", - "name = 'mem_size'\n", - "save2file(db,ph,name,op)\n" - ] - }, - { - "cell_type": "code", - "execution_count": 27, - "id": "6da10c16", - "metadata": { - "code_folding": [] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "liq_G23Hw\n", - "fl_G23H\n", - "fsp_H21\n", - "spn_T21\n", - "g_G23\n", - "ol_H18\n", - "opx_G23\n", - "cpx_G23\n", - "ilm_W23\n", - "hb_G16\n", - "bi_G23\n", - "ep_H11\n", - "cd_H18\n", - "saved to file : toMAGEMin_make_ig.txt ...\n" - ] - } - ], - "source": [ - "### PRINT ALL MAKE ###\n", - "op = ''\n", - "for ph in ss:\n", - " print(ph)\n", - " op = toMAGEMin_make(ss,db,ph,op)\n", - "\n", - "name = 'make'\n", - "save2file(db,ph,name,op)" - ] - }, - { - "cell_type": "code", - "execution_count": 28, - "id": "7e069956", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "saved to file : toMAGEMin_dpdx_ig.txt ...\n" - ] - } - ], - "source": [ - "### PRINT ALL DPDX ###\n", - "op = ''\n", - "for ph in ss:\n", - " dp_dx = get_dpdx(ss,ph)\n", - " op = toMAGEMin_dpdx(ss,db,ph,dp_dx,op)\n", - "# print(op)\n", - "\n", - "name = 'dpdx'\n", - "save2file(db,ph,name,op)" - ] - }, - { - "cell_type": "code", - "execution_count": 30, - "id": "d0c5c5ed", - "metadata": { - "code_folding": [] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "saved to file : toMAGEMin_obj_ig.txt ...\n" - ] - } - ], - "source": [ - "### PRINT ALL OBJ ###\n", - "op = ''\n", - "for ph in ss:\n", - " idm = get_idm(ss,ph)\n", - " dsf_dx,sf = get_dsf_dx(ss,ph)\n", - " op = toMAGEMin_obj(ss,db,ph,sf,idm,op)\n", - "# print(op)\n", - "\n", - "name = 'obj'\n", - "save2file(db,ph,name,op)" - ] - }, - { - "cell_type": "code", - "execution_count": 31, - "id": "756352ef", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "saved to file : toMAGEMin_obj_ig.txt ...\n" - ] - } - ], - "source": [ - "### PRINT ALL INEQUALITY CONSTRAINTS ###\n", - "op = ''\n", - "for ph in ss:\n", - " dsf_dx,sf = get_dsf_dx(ss,ph)\n", - " op = toMAGEMin_ineq(ss,db,ph,dsf_dx,sf,op)\n", - "# print(op)\n", - "\n", - "# name = 'ineq'\n", - "save2file(db,ph,name,op)" - ] - }, - { - "cell_type": "code", - "execution_count": 32, - "id": "c518592d", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "saved to file : toMAGEMin_p_ig.txt ...\n" - ] - } - ], - "source": [ - "### PRINT ALL ENDMEMBER FRACTIONS ###\n", - "op = ''\n", - "for ph in ss:\n", - " p = get_p(ss,ph)\n", - " op = toMAGEMin_p(ss,db,ph,p,op)\n", - "# print(op)\n", - "\n", - "name = 'p'\n", - "save2file(db,ph,name,op)" - ] - }, - { - "cell_type": "code", - "execution_count": 69, - "id": "ae6ee177", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Database : [ ig ]\n", - "Solution phase : [ hb_G16 ]\n", - "Dims : [ 10 ]\n", - "step length : [ 0.33 ]\n", - "number of subdivisions : [0, 4, 4, 4, 4, 4, 4, 4, 4, 7, 7]\n" - ] - }, - { - "ename": "KeyboardInterrupt", - "evalue": "", - "output_type": "error", - "traceback": [ - "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[1;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)", - "Input \u001b[1;32mIn [69]\u001b[0m, in \u001b[0;36m\u001b[1;34m()\u001b[0m\n\u001b[0;32m 18\u001b[0m sf \u001b[38;5;241m=\u001b[39m [\u001b[38;5;241m0\u001b[39m]\u001b[38;5;241m*\u001b[39m\u001b[38;5;28mlen\u001b[39m(ss[ph][\u001b[38;5;124m'\u001b[39m\u001b[38;5;124msf\u001b[39m\u001b[38;5;124m'\u001b[39m])\n\u001b[0;32m 19\u001b[0m exec(pc)\n\u001b[1;32m---> 21\u001b[0m op \u001b[38;5;241m=\u001b[39m \u001b[43mtoMAGEMin_gen_PC\u001b[49m\u001b[43m(\u001b[49m\u001b[43mss\u001b[49m\u001b[43m,\u001b[49m\u001b[43mdb\u001b[49m\u001b[43m,\u001b[49m\u001b[43mph\u001b[49m\u001b[43m,\u001b[49m\u001b[43mstp\u001b[49m\u001b[43m,\u001b[49m\u001b[43msf\u001b[49m\u001b[43m,\u001b[49m\u001b[43mop\u001b[49m\u001b[43m)\u001b[49m\n\u001b[0;32m 22\u001b[0m name \u001b[38;5;241m=\u001b[39m \u001b[38;5;124m'\u001b[39m\u001b[38;5;124mPC_list_\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;241m+\u001b[39mph\n\u001b[0;32m 23\u001b[0m save2file(db,ph,name,op)\n", - "Input \u001b[1;32mIn [28]\u001b[0m, in \u001b[0;36mtoMAGEMin_gen_PC\u001b[1;34m(ss, db, ph, stp, sf, op)\u001b[0m\n\u001b[0;32m 669\u001b[0m xcv \u001b[38;5;241m+\u001b[39m\u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray(min_arr[\u001b[38;5;241m1\u001b[39m:d\u001b[38;5;241m+\u001b[39m\u001b[38;5;241m1\u001b[39m], dtype\u001b[38;5;241m=\u001b[39mnp\u001b[38;5;241m.\u001b[39mfloat32)\n\u001b[0;32m 670\u001b[0m \u001b[38;5;66;03m# sf_ok = eval_sf(x,sf2)\u001b[39;00m\n\u001b[1;32m--> 671\u001b[0m sf_ok \u001b[38;5;241m=\u001b[39m \u001b[43mpc_gen\u001b[49m\u001b[43m(\u001b[49m\u001b[43mxcv\u001b[49m\u001b[43m,\u001b[49m\u001b[43msf\u001b[49m\u001b[43m)\u001b[49m\n\u001b[0;32m 673\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m sf_ok \u001b[38;5;241m==\u001b[39m \u001b[38;5;241m1\u001b[39m:\n\u001b[0;32m 674\u001b[0m xeos_list\u001b[38;5;241m.\u001b[39mappend(xcv)\n", - "File \u001b[1;32m:35\u001b[0m, in \u001b[0;36mpc_gen\u001b[1;34m(xcv, sf)\u001b[0m\n", - "\u001b[1;31mKeyboardInterrupt\u001b[0m: " - ] - } - ], - "source": [ - "### PRINT ALL PSEUDOCOMPOUNDS ###\n", - "op = ''\n", - "stp = 0.33\n", - "# for ph in ss:\n", - "# dsf_dx,sf = get_dsf_dx(ss,ph)\n", - "# op = toMAGEMin_gen_PC(ss,db,ph,stp,sf,op)\n", - "# # print(op)\n", - "\n", - "# name = 'PC_list'\n", - "# save2file(db,ph,name,op)\n", - "\n", - "# ph = 'liq_G23Hw'\n", - "\n", - "# Here a function to check site-fraction is generated on the fly for performance reasons\n", - "# del pc_gen\n", - "ph = 'hb_G16'\n", - "pc = get_pc_gen(db,ph)\n", - "sf = [0]*len(ss[ph]['sf'])\n", - "exec(pc)\n", - "\n", - "op = toMAGEMin_gen_PC(ss,db,ph,stp,sf,op)\n", - "name = 'PC_list_'+ph\n", - "save2file(db,ph,name,op)\n" - ] - }, - { - "cell_type": "code", - "execution_count": 16, - "id": "b15d4d7b", - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "{'pq': '1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - wat + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*wat)',\n", - " 'psl': 'sl + 3/4*yct*sl + (-yct)',\n", - " 'pwo': 'wo + 3/4*yct*wo + (-yct)',\n", - " 'pjd': 'jd + 3/4*yct*jd',\n", - " 'phm': 'hm + 3/4*yct*hm',\n", - " 'pek': 'ek + 3/4*yct*ek',\n", - " 'pti': 'ti + 3/4*yct*ti',\n", - " 'pkj': 'kj + 3/4*yct*kj',\n", - " 'pct': 'yct',\n", - " 'pol': 'fo + fa + 3/4*yct*(fo + fa)',\n", - " 'sumT': '1 - wat + (-3/4*yct)*wat',\n", - " 'mgM': '4*fo*(1 + 3/4*yct)',\n", - " 'feM': '4*fa*(1 + 3/4*yct)',\n", - " 'CaM': 'wo*(1 + 3/4*yct) + (-yct)',\n", - " 'AlM': 'sl*(1 + 3/4*yct) + (-yct)',\n", - " 'sumM': '(4*fo + 4*fa + sl + wo)*(1 + 3/4*yct) + (-2*yct)',\n", - " 'xh': 'wat*(1 + 3/4*yct)',\n", - " 'xv': '1 - wat + (-3/4*yct)*wat'}" - ] - }, - "execution_count": 16, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "ss['liq_G23Hw']['sf']" - ] - }, - { - "cell_type": "code", - "execution_count": 18, - "id": "e8beae86", - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "dict_keys(['wo', 'sl', 'fo', 'fa', 'jd', 'hm', 'ek', 'ti', 'kj', 'yct', 'wat'])" - ] - }, - "execution_count": 18, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "ss['liq_G23Hw']['cv'].keys()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "e2e118f7", - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.12" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/python/XEOS_SIMPLEX_SS_GENERATOR.ipynb b/python/XEOS_SIMPLEX_SS_GENERATOR.ipynb deleted file mode 100755 index dec6f366..00000000 --- a/python/XEOS_SIMPLEX_SS_GENERATOR.ipynb +++ /dev/null @@ -1,1053 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# code to generate discrete solution model points\n", - "# and to save a list \"C function\" of compositional variables points \n", - "\n", - "# last update 25.01.22, NR\n", - "\n", - "# Igneous dataset Holland et al., 2018\n", - "# update tc634 + pl4T (Holland et al., 2020)\n", - "\n", - "import numpy as np" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": { - "code_folding": [ - 2, - 19, - 38, - 55, - 73, - 92, - 112, - 139, - 167, - 191, - 211, - 240, - 272, - 306, - 346, - 388, - 423, - 437, - 455, - 464, - 476, - 488, - 500, - 510, - 519, - 528, - 537, - 552, - 570, - 586 - ] - }, - "outputs": [], - "source": [ - "# list of solution models\n", - "# site fractions ok?\n", - "def pli(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " ca = x[0];\n", - " k = x[1];\n", - "\n", - " sf[0] = 1 - k - ca\n", - " sf[1] = ca\n", - " sf[2] = k\n", - "\n", - " for i in range(0,3):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def pl4T(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " ca = x[0];\n", - " k = x[1];\n", - "\n", - " sf[0] = -1.0*ca - 1.0*k + 1.0;\n", - " sf[1] = ca;\n", - " sf[2] = k;\n", - " sf[3] = 0.25*ca + 0.25;\n", - " sf[4] = 0.75 - 0.25*ca;\n", - "\n", - " for i in range(0,5):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ksp(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " na = x[0];\n", - " ca = x[1];\n", - "\n", - " sf[0] = 1 - ca - na\n", - " sf[1] = na\n", - " sf[2] = ca\n", - "\n", - " for i in range(0,3):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ep(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " f = x[0];\n", - " Q = x[1];\n", - "\n", - " sf[0] = f - Q\n", - " sf[1] = 1 - f + Q\n", - " sf[2] = f + Q\n", - " sf[3] = 1 - f - Q\n", - "\n", - " for i in range(0,4):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def cd(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " h = x[1];\n", - "\n", - " sf[0] = x1\n", - " sf[1] = 1 - x1\n", - " sf[2] = h\n", - " sf[3] = 1 - h\n", - " \n", - " \n", - " for i in range(0,4):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ol(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " c = x[1];\n", - " Q = x[2];\n", - "\n", - " sf[0] = 1 + Q - x1\n", - " sf[1] = -Q + x1\n", - " sf[2] = 1 - c - Q - x1 + c*x1\n", - " sf[3] = Q + x1 + (-c)*x1\n", - " sf[4] = c\n", - " \n", - " for i in range(0,5):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def mu(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " f = x[2];\n", - " n = x[3];\n", - " c = x[4];\n", - "\n", - " sf[0] = 1. - c - n\n", - " sf[1] = n\n", - " sf[2] = c\n", - " sf[3] = 1. - x1 - y + x1*y\n", - " sf[4] = x1 + (-x1)*y\n", - " sf[5] = y\n", - " sf[6] = 1. - f\n", - " sf[7] = f\n", - " sf[8] = 1. - 1./2.*c - 1./2.*y\n", - " sf[9] = 1./2.*c + 1./2.*y \n", - " \n", - " for i in range(0,10):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def bi(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " f = x[2];\n", - " t = x[3];\n", - " Q = x[4];\n", - "\n", - " sf[0] = 1 - f - t - x1 - y - 2/3*Q + f*x1 + t*x1 + x1*y\n", - " sf[1] = x1 + 2/3*Q + (-f)*x1 + (-t)*x1 + (-x1)*y\n", - " sf[2] = f\n", - " sf[3] = t\n", - " sf[4] = y\n", - " sf[5] = 1 + 1/3*Q - x1\n", - " sf[6] = -1/3*Q + x1\n", - " sf[7] = 1/2 - 1/2*f - 1/2*y\n", - " sf[8] = 1/2 + 1/2*f + 1/2*y\n", - " sf[9] = 1 - t\n", - " sf[10] = t\n", - " \n", - " for i in range(0,11):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def g(x):\n", - "\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " c = x[1];\n", - " f = x[2];\n", - " cr = x[3];\n", - " t = x[4];\n", - "\n", - " sf[0] = 1 - c - x1 + c*x1\n", - " sf[1] = x1 + (-c)*x1\n", - " sf[2] = c\n", - " sf[3] = 1 - cr - f - 2*t\n", - " sf[4] = cr\n", - " sf[5] = f\n", - " sf[6] = t\n", - " \n", - " for i in range(0,7):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ilm(x):\n", - "\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " Q = x[1];\n", - "\n", - " sf[0] = 1/2*x1 + 1/2*Q\n", - " sf[1] = 1/2*x1 - 1/2*Q\n", - " sf[2] = 1 - x1\n", - " sf[3] = 1/2*x1 - 1/2*Q\n", - " sf[4] = 1/2*x1 + 1/2*Q\n", - " sf[5] = 1 - x1\n", - " \n", - " for i in range(0,6):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def spn(x):\n", - "# p = [0.,0.,0.,0.,0.,0.,0.,0.];\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " y = x[1];\n", - " c = x[2];\n", - " t = x[3];\n", - " Q1 = x[4];\n", - " Q2 = x[5];\n", - " Q3 = x[6];\n", - "\n", - " sf[0] = 2./3.*Q1 - 1./3.*t*x1 + 1./3.*t - 1./3.*x1 + 1./3.;\n", - " sf[1] = 2./3.*Q2 + 1./3.*t*x1 + 1./3.*x1;\n", - " sf[2] = -2./3.*Q1 - 2./3.*Q2 - 2./3.*Q3 + 2./3.*c*y + 2./3.*t*y - 1./3.*t - 2./3.*y + 2./3.;\n", - " sf[3] = 2./3.*Q3 - 2./3.*c*y - 2./3.*t*y + 2./3.*y;\n", - " sf[4] = -1./3.*Q1 - 1./3.*t*x1 + 1./3.*t - 1./3.*x1 + 1./3.;\n", - " sf[5] = -1./3.*Q2 + 1./3.*t*x1 + 1./3.*x1;\n", - " sf[6] = 1./3.*Q1 + 1./3.*Q2 + 1./3.*Q3 + 2./3.*c*y -c + 2./3.*t*y - 5./6.*t - 2./3.*y + 2./3.;\n", - " sf[7] = -1./3.*Q3 - 2./3.*c*y - 2./3.*t*y + 2./3.*y;\n", - " sf[8] = c;\n", - " sf[9] = 0.5*t;\n", - " \n", - " for i in range(0,10):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def opx(x):\n", - " \n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " y = x[1];\n", - " c = x[2];\n", - " Q = x[3];\n", - " f = x[4];\n", - " t = x[5];\n", - " cr = x[6];\n", - " j = x[7]; \n", - "\n", - " sf[0] = 1 - j - Q + t - x1 - y + j*Q + (-Q)*t + j*x1 + (-t)*x1 + Q*y + x1*y\n", - " sf[1] = Q + x1 + (-j)*Q + Q*t + (-j)*x1 + t*x1 + (-Q)*y + (-x1)*y\n", - " sf[2] = -cr - f + j + y - 2*t\n", - " sf[3] = f\n", - " sf[4] = cr\n", - " sf[5] = t\n", - " sf[6] = 1 - c - j + Q - x1 + (-j)*Q + Q*t + c*x1 + j*x1 + (-Q)*y\n", - " sf[7] = -Q + x1 + j*Q + (-Q)*t + (-c)*x1 + (-j)*x1 + Q*y\n", - " sf[8] = c\n", - " sf[9] = j\n", - " sf[10] = 1 - 1/2*y\n", - " sf[11] = 1/2*y\n", - " \n", - " for i in range(0,12):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def cpx(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " o = x[2];\n", - " n = x[3];\n", - " Q = x[4];\n", - " f = x[5];\n", - " cr = x[6];\n", - " t = x[7]; \n", - " k = x[8]; \n", - " \n", - " sf[0] = 1 - k - n - Q + t - x1 - y + k*Q + n*Q + (-Q)*t + k*x1 + n*x1 + (-t)*x1 + Q*y + x1*y\n", - " sf[1] = Q + x1 + (-k)*Q + (-n)*Q + Q*t + (-k)*x1 + (-n)*x1 + t*x1 + (-Q)*y + (-x1)*y\n", - " sf[2] = -cr - f + k + n + y - 2*t\n", - " sf[3] = f\n", - " sf[4] = cr\n", - " sf[5] = t\n", - " sf[6] = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x1 + (-Q)*y\n", - " sf[7] = -Q + k*Q + n*Q + (-Q)*t + o*x1 + Q*y\n", - " sf[8] = 1 - k - n - o\n", - " sf[9] = n\n", - " sf[10] = k\n", - " sf[11] = 1 - 1/2*y\n", - " sf[12] = 1/2*y\n", - " \n", - " for i in range(0,13):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def hb(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " z = x[2];\n", - " a = x[3];\n", - " k = x[4];\n", - " c = x[5];\n", - " f = x[6];\n", - " t = x[7]; \n", - " Q1 = x[8]; \n", - " Q2 = x[9]; \n", - " \n", - " sf[0] = 1 - a\n", - " sf[1] = a + (-a)*k\n", - " sf[2] = a*k\n", - " sf[3] = 1 + Q1 - x1\n", - " sf[4] = -Q1 + x1\n", - " sf[5] = 1 - f + Q2 - t - x1 - y + (-f)*Q2 + (-Q2)*t + f*x1 + t*x1 + (-Q2)*y + x1*y\n", - " sf[6] = -Q2 + x1 + f*Q2 + Q2*t + (-f)*x1 + (-t)*x1 + Q2*y + (-x1)*y\n", - " sf[7] = y\n", - " sf[8] = f\n", - " sf[9] = t\n", - " sf[10] = c\n", - " sf[11] = 1 - c - Q2 - x1 - z - 3/2*Q1 + f*Q2 + Q2 *t + c*x1 + Q2*y + x1*z\n", - " sf[12] = Q2 + x1 + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x1 + (-Q2)*y + (-x1)*z\n", - " sf[13] = z\n", - " sf[14] = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a\n", - " sf[15] = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a\n", - " sf[16] = 1 - t\n", - " sf[17] = t\n", - " \n", - " for i in range(0,18):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def liq(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " wo = x[0];\n", - " sl = x[1];\n", - " fo = x[2];\n", - " fa = x[3];\n", - " jd = x[4];\n", - " hm = x[5];\n", - " ek = x[6];\n", - " ti = x[7]; \n", - " kj = x[8]; \n", - " yct = x[9]; \n", - " h2o = x[10]; \n", - " \n", - " sf[0] = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)\n", - " sf[1] = sl + 3/4*yct*sl + (-yct)\n", - " sf[2] = wo + 3/4*yct*wo + (-yct)\n", - " sf[3] = jd + 3/4*yct*jd\n", - " sf[4] = hm + 3/4*yct*hm\n", - " sf[5] = ek + 3/4*yct*ek\n", - " sf[6] = ti + 3/4*yct*ti\n", - " sf[7] = kj + 3/4*yct*kj\n", - " sf[8] = yct\n", - " sf[9] = fo + fa + 3/4*yct*(fo + fa)\n", - " sf[10] = 1 - h2o + (-3/4*yct)*h2o\n", - " sf[11] = 4*fo\n", - " sf[12] = 4*fa\n", - " sf[13] = wo\n", - " sf[14] = sl\n", - " sf[15] = 4*fo + 4*fa + sl + wo\n", - " sf[16] = h2o\n", - " sf[17] = 1 - h2o\n", - " \n", - " \n", - " for i in range(0,18):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def fl(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " wo = x[0];\n", - " sl = x[1];\n", - " fo = x[2];\n", - " fa = x[3];\n", - " jd = x[4];\n", - " hm = x[5];\n", - " ek = x[6];\n", - " ti = x[7]; \n", - " kj = x[8]; \n", - " h2o = x[9]; \n", - " \n", - " sf[0] = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o\n", - " sf[1] = sl\n", - " sf[2] = wo\n", - " sf[3] = fo\n", - " sf[4] = fa\n", - " sf[5] = jd\n", - " sf[6] = hm\n", - " sf[7] = ek\n", - " sf[8] = ti\n", - " sf[9] = kj\n", - " sf[10] = h2o\n", - " sf[11] = 1 - h2o\n", - " \n", - " for i in range(0,12):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "# bounds and infos\n", - "def spn_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 7;\n", - " stp = 0.199;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [-1,1],\n", - " [-1,1],\n", - " [-1,1]];\n", - "\n", - " return (d,stp,range_,sf)\n", - "\n", - "def fl_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 11;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ilm_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.0499;\n", - " range_ = [[0,1],\n", - " [-1,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def g_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def bi_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.124;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def mu_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,0.25]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ol_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.];\n", - " d = 3;\n", - " stp = 0.098;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def pl4T_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.0249;\n", - " range_ = [[0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ep_ini(eps):\n", - " sf = [0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.049;\n", - " range_ = [[0,1],\n", - " [0,0.5]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def cd_ini(eps):\n", - " sf = [0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.098;\n", - " range_ = [[0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def opx_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 8;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,2],\n", - " [0,1],\n", - " [-1,1],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def liq_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 11;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,0.2],\n", - " [0,0.2],\n", - " [0,0.2],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def cpx_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 9;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,2],\n", - " [0,1],\n", - " [0,1],\n", - " [-0,5,0.5],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,1.0]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def hb_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 10;\n", - " stp = 0.249;\n", - " range_ = [[0,.75],\n", - " [0,.75],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,.75],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [-0.5,0.5],\n", - " [-0.5,0.5]];\n", - "\n", - " return (d,stp,range_,sf)\n" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": { - "code_folding": [] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "number of subdivisions: [0, 11, 11, 11]\n" - ] - } - ], - "source": [ - "# choose you solution model here\n", - "ss = \"ol\"\n", - "\n", - "# you should have the need to change the following section\n", - "ini_name = ss+'_ini'+'(shift)';\n", - "run_name = ss+'(x)';\n", - "out_name = 'MAGEMin_'+ss+\"_PC.txt\"\n", - "shift = 0.001;\n", - "\n", - "# d,stp,range_,sf = hb_ini(shift)\n", - "d,stp,range_,sf = eval(ini_name)\n", - "\n", - "# generalized nested loop\n", - "xeos_list = [];\n", - "min_val = 0;\n", - "ip = [min_val]*(d+1);\n", - "nstep = [min_val]*(d+1);\n", - "min_arr = [min_val]*(d+1);\n", - "max_arr = [min_val]*(d+1);\n", - "\n", - "for i in range(0,d):\n", - " nstep[i+1] = int((range_[i][1] -range_[i][0])/stp)+1;\n", - " min_arr[i+1] = range_[i][0];\n", - " max_arr[i+1] = nstep[i+1];\n", - "\n", - "print(\"number of subdivisions:\",nstep) \n", - " \n", - "xeos_list = [];\n", - "p = d\n", - "while ip[0] == min_val:\n", - " \n", - " x = np.array(ip[1:d+1], dtype=np.float32)*stp+shift\n", - " x += np.array(min_arr[1:d+1], dtype=np.float32)\n", - " sf_ok = eval(run_name)\n", - "\n", - " if sf_ok == 1:\n", - " xeos_list.append(x)\n", - "\n", - " ip[p] += 1;\n", - " while ip[p] == max_arr[p]:\n", - " ip[p] = min_val;\n", - " p -= 1;\n", - " ip[p] += 1;\n", - " if (ip[p] != nstep[p]):\n", - " p = d" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "struct ss_pc ig_ol_pc_xeos[220] = {\n", - "{{0.099000,0.001000,0.001000}},\n", - "{{0.099000,0.099000,0.001000}},\n", - "{{0.099000,0.197000,0.001000}},\n", - "{{0.099000,0.295000,0.001000}},\n", - "{{0.099000,0.393000,0.001000}},\n", - "{{0.099000,0.491000,0.001000}},\n", - "{{0.099000,0.589000,0.001000}},\n", - "{{0.099000,0.687000,0.001000}},\n", - "{{0.099000,0.785000,0.001000}},\n", - "{{0.099000,0.883000,0.001000}},\n", - "{{0.099000,0.981000,0.001000}},\n", - "{{0.197000,0.001000,0.001000}},\n", - "{{0.197000,0.001000,0.099000}},\n", - "{{0.197000,0.099000,0.001000}},\n", - "{{0.197000,0.099000,0.099000}},\n", - "{{0.197000,0.197000,0.001000}},\n", - "{{0.197000,0.197000,0.099000}},\n", - "{{0.197000,0.295000,0.001000}},\n", - "{{0.197000,0.295000,0.099000}},\n", - "{{0.197000,0.393000,0.001000}},\n", - "{{0.197000,0.393000,0.099000}},\n", - "{{0.197000,0.491000,0.001000}},\n", - "{{0.197000,0.491000,0.099000}},\n", - "{{0.197000,0.589000,0.001000}},\n", - "{{0.197000,0.589000,0.099000}},\n", - "{{0.197000,0.687000,0.001000}},\n", - "{{0.197000,0.687000,0.099000}},\n", - "{{0.197000,0.785000,0.001000}},\n", - "{{0.197000,0.785000,0.099000}},\n", - "{{0.197000,0.883000,0.001000}},\n", - "{{0.197000,0.981000,0.001000}},\n", - "{{0.295000,0.001000,0.001000}},\n", - "{{0.295000,0.001000,0.099000}},\n", - "{{0.295000,0.001000,0.197000}},\n", - "{{0.295000,0.099000,0.001000}},\n", - "{{0.295000,0.099000,0.099000}},\n", - "{{0.295000,0.099000,0.197000}},\n", - "{{0.295000,0.197000,0.001000}},\n", - "{{0.295000,0.197000,0.099000}},\n", - "{{0.295000,0.197000,0.197000}},\n", - "{{0.295000,0.295000,0.001000}},\n", - "{{0.295000,0.295000,0.099000}},\n", - "{{0.295000,0.295000,0.197000}},\n", - "{{0.295000,0.393000,0.001000}},\n", - "{{0.295000,0.393000,0.099000}},\n", - 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"{{0.687000,0.687000,0.001000}},\n", - "{{0.687000,0.785000,0.001000}},\n", - "{{0.687000,0.883000,0.001000}},\n", - "{{0.687000,0.981000,0.001000}},\n", - "{{0.785000,0.001000,0.001000}},\n", - "{{0.785000,0.001000,0.099000}},\n", - "{{0.785000,0.001000,0.197000}},\n", - "{{0.785000,0.099000,0.001000}},\n", - "{{0.785000,0.099000,0.099000}},\n", - "{{0.785000,0.197000,0.001000}},\n", - "{{0.785000,0.197000,0.099000}},\n", - "{{0.785000,0.295000,0.001000}},\n", - "{{0.785000,0.295000,0.099000}},\n", - "{{0.785000,0.393000,0.001000}},\n", - "{{0.785000,0.393000,0.099000}},\n", - "{{0.785000,0.491000,0.001000}},\n", - "{{0.785000,0.491000,0.099000}},\n", - "{{0.785000,0.589000,0.001000}},\n", - "{{0.785000,0.687000,0.001000}},\n", - "{{0.785000,0.785000,0.001000}},\n", - "{{0.785000,0.883000,0.001000}},\n", - "{{0.785000,0.981000,0.001000}},\n", - "{{0.883000,0.001000,0.001000}},\n", - "{{0.883000,0.001000,0.099000}},\n", - "{{0.883000,0.099000,0.001000}},\n", - "{{0.883000,0.099000,0.099000}},\n", - "{{0.883000,0.197000,0.001000}},\n", - "{{0.883000,0.295000,0.001000}},\n", - "{{0.883000,0.393000,0.001000}},\n", - "{{0.883000,0.491000,0.001000}},\n", - "{{0.883000,0.589000,0.001000}},\n", - "{{0.883000,0.687000,0.001000}},\n", - "{{0.883000,0.785000,0.001000}},\n", - "{{0.883000,0.883000,0.001000}},\n", - "{{0.883000,0.981000,0.001000}},\n", - "{{0.981000,0.001000,0.001000}},\n", - "{{0.981000,0.099000,0.001000}},\n", - "{{0.981000,0.197000,0.001000}},\n", - "{{0.981000,0.295000,0.001000}},\n", - "{{0.981000,0.393000,0.001000}},\n", - "{{0.981000,0.491000,0.001000}},\n", - "{{0.981000,0.589000,0.001000}},\n", - "{{0.981000,0.687000,0.001000}},\n", - "{{0.981000,0.785000,0.001000}},\n", - "{{0.981000,0.883000,0.001000}}};\n", - "\n" - ] - } - ], - "source": [ - "db = 'ig'\n", - "text_file = open(out_name, \"w\")\n", - "out = np.array(xeos_list)\n", - "npc = len(out);\n", - "nxeos = d;\n", - "pp = 'struct ss_pc '+db+'_'+ss+'_pc_xeos['+str(len(out))+'] = {\\n';\n", - "for i in range(0,npc):\n", - " pp += '{{'\n", - " for j in range(0,nxeos):\n", - " pp += str('%1.6f' %out[i][j])\n", - " if j < nxeos-1:\n", - " pp += (',')\n", - " else:\n", - " if i < npc-1:\n", - " pp += '}},'\n", - " else:\n", - " pp += '}}};'\n", - " pp += '\\n'\n", - " \n", - "print(pp) \n", - "\n", - "n = text_file.write(pp)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/database_Igneous_H2018/tc-ds633.txt b/python/database_Igneous_H2018/tc-ds633.txt deleted file mode 100755 index 940ff137..00000000 --- a/python/database_Igneous_H2018/tc-ds633.txt +++ /dev/null @@ -1,1156 +0,0 @@ - fo 2 5 2.0000 1 1.0000 10 4.0000 0 - -2172.50 0.09510 4.3660 - 0.2333 0.000001494 -603.8 -1.8697 - 0.0000285 1285.00 3.84 -0.00300 0 - fa 2 4 2.0000 1 1.0000 10 4.0000 0 - -1477.51 0.15100 4.6310 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000282 1256.00 4.68 -0.00370 0 - teph 2 6 2.0000 1 1.0000 10 4.0000 0 - -1733.91 0.15590 4.8990 - 0.2196 0.000000000 -1292.7 -1.3083 - 0.0000286 1256.00 4.68 -0.00370 0 - lrn 2 7 2.0000 1 1.0000 10 4.0000 0 - -2306.94 0.12760 5.1600 - 0.2475 -0.000003206 0.0 -2.0519 - 0.0000290 985.00 4.07 -0.00410 1 1710 0.01003 0.0500 - mont 1 7 1.0000 5 1.0000 1 1.0000 10 4.0000 0 - -2251.23 0.10950 5.1480 - 0.2507 -0.000010433 -797.2 -1.9961 - 0.0000287 1134.00 3.87 -0.00340 0 - chum 8 5 9.0000 1 4.0000 10 18.0000 11 2.0000 0 - -9613.22 0.44050 19.8010 - 1.0710 -0.000016533 -7899.6 -7.3739 - 0.0000320 1199.00 4.58 -0.00380 0 - chdr 5 5 5.0000 1 2.0000 10 10.0000 11 2.0000 0 - -5254.76 0.26000 11.0840 - 0.6250 -0.000001088 -2259.9 -4.9107 - 0.0000182 1161.00 4.80 -0.00410 0 - mwd 2 5 2.0000 1 1.0000 10 4.0000 0 - -2138.06 0.09390 4.0510 - 0.2087 0.000003942 -1709.5 -1.3028 - 0.0000237 1726.00 3.84 -0.00220 0 - fwd 2 4 2.0000 1 1.0000 10 4.0000 0 - -1467.69 0.14600 4.3210 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000273 1690.00 4.35 -0.00260 0 - mrw 2 5 2.0000 1 1.0000 10 4.0000 0 - -2126.80 0.09000 3.9490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1781.00 4.35 -0.00240 0 - frw 2 4 2.0000 1 1.0000 10 4.0000 0 - -1471.51 0.14000 4.2030 - 0.1668 0.000042610 -1705.4 -0.5414 - 0.0000222 1977.00 4.92 -0.00250 0 - mpv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1442.17 0.06260 2.4450 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2510.00 4.14 -0.00160 0 - fpv 1 4 1.0000 1 1.0000 10 3.0000 0 - -1082.69 0.09500 2.5340 - 0.1332 0.000010830 -3661.4 -0.3147 - 0.0000187 2810.00 4.14 -0.00160 0 - apv 2 3 2.0000 10 3.0000 0 - -1619.68 0.05180 2.5400 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2030.00 4.00 -0.00200 0 - npv 2 8 0.5000 3 0.5000 1 1.0000 10 3.0000 0 - -1365.00 0.06300 2.3340 - 0.1350 0.000008460 -1850.3 -0.6008 - 0.0000180 2030.00 4.00 -0.00200 0 - ppv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1418.48 0.06040 2.4420 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2312.00 4.00 -0.00160 0 - cpv 1 7 1.0000 1 1.0000 10 3.0000 0 - -1533.57 0.07450 2.7450 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000200 2360.00 3.90 -0.00160 0 - mak 1 5 1.0000 1 1.0000 10 3.0000 0 - -1489.55 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - fak 1 4 1.0000 1 1.0000 10 3.0000 0 - -1142.11 0.09150 2.7600 - 0.1003 0.000013328 -4364.9 0.4198 - 0.0000212 2180.00 4.55 -0.00220 0 - maj 3 5 4.0000 1 4.0000 10 12.0000 0 - -6041.72 0.26020 11.4570 - 0.7136 -0.000000997 -1158.2 -6.6223 - 0.0000183 1600.00 4.56 -0.00280 0 - nagt 3 8 1.0000 3 1.0000 5 2.0000 1 4.0000 10 12.0000 0 - -5985.00 0.26060 11.0900 - 0.6208 0.000011200 -3755.9 -4.4213 - 0.0000210 1700.00 4.00 -0.00230 0 - py 3 5 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6284.74 0.26700 11.3130 - 0.6335 0.000000000 -5196.1 -4.3152 - 0.0000237 1743.00 4.05 -0.00230 0 - alm 3 4 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5267.06 0.33700 11.5250 - 0.7162 -0.000012410 -3160.8 -5.8635 - 0.0000212 1900.00 2.98 -0.00160 0 - spss 3 6 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5692.41 0.33530 11.7920 - 0.6469 0.000000000 -4525.8 -4.4528 - 0.0000227 1740.00 6.68 -0.00380 0 - gr 3 7 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6642.91 0.25500 12.5350 - 0.6260 0.000000000 -5779.2 -4.0029 - 0.0000220 1720.00 5.53 -0.00320 0 - andr 3 7 3.0000 4 2.0000 1 3.0000 10 12.0000 0 - -5768.87 0.31640 13.2040 - 0.6386 0.000000000 -4955.1 -3.9892 - 0.0000286 1588.00 5.68 -0.00360 0 - ski 3 4 5.0000 1 3.0000 10 12.0000 0 - -4330.84 0.40340 12.1440 - 0.6899 0.000000000 -2948.6 -5.0303 - 0.0000285 1574.00 6.70 -0.00430 0 - knor 3 5 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -5701.18 0.30200 11.7380 - 0.6130 0.000003606 -4178.0 -3.7294 - 0.0000237 1534.00 4.34 -0.00280 0 - uv 3 7 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -6057.59 0.32090 13.0770 - 0.6051 0.000003606 -4760.6 -3.4171 - 0.0000220 1620.00 4.70 -0.00290 0 - osma 2 9 1.0000 5 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14896.02 0.75500 37.8930 - 1.5407 -0.000011359 -10339.0 -11.6990 - 0.0000047 1290.00 4.10 -0.00310 0 - osmm 3 9 1.0000 5 3.0000 3 3.0000 1 11.0000 10 30.0000 0 - -14786.24 0.74000 38.4400 - 1.5255 -0.000010267 -10538.0 -11.3370 - 0.0000047 1290.00 4.10 -0.00310 0 - osfa 1 9 1.0000 4 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14215.31 0.78000 38.4500 - 1.5586 -0.000011359 -9476.5 -11.8450 - 0.0000049 1290.00 4.10 -0.00310 0 - vsv 1 7 19.0000 5 2.0000 3 11.0000 1 18.0000 10 78.0000 11 9.0000 0 - -42345.13 1.89000 85.2000 - 4.4880 -0.000057952 -22269.3 -33.4780 - 0.0000275 1255.00 4.80 -0.00380 0 - and 1 3 2.0000 1 1.0000 10 5.0000 0 - -2588.60 0.09270 5.1530 - 0.2773 -0.000006588 -1914.1 -2.2656 - 0.0000181 1442.00 6.89 -0.00480 0 - ky 1 3 2.0000 1 1.0000 10 5.0000 0 - -2592.90 0.08350 4.4140 - 0.2794 -0.000007124 -2055.6 -2.2894 - 0.0000192 1601.00 4.05 -0.00250 0 - sill 1 3 2.0000 1 1.0000 10 5.0000 0 - -2585.69 0.09540 4.9860 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000112 1640.00 5.06 -0.00310 2 4.75 0.0100 4.75 0.0100 1 0.25 - smul 1 3 2.0000 1 1.0000 10 5.0000 0 - -2569.21 0.10150 4.9870 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000136 1740.00 4.00 -0.00230 0 - amul 2 3 2.5000 1 0.5000 10 4.7500 0 - -2485.66 0.11300 5.0830 - 0.2448 0.000000968 -2533.3 -1.6416 - 0.0000136 1740.00 4.00 -0.00230 0 - tpz 1 3 2.0000 1 1.0000 10 6.0000 11 2.0000 0 - -2900.64 0.10050 5.3390 - 0.3877 -0.000007120 -857.2 -3.7442 - 0.0000157 1315.00 4.06 -0.00310 0 - mst 4 5 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -25122.97 0.91000 44.2600 - 2.8205 -0.000059366 -13774.0 -24.1260 - 0.0000181 1684.00 4.05 -0.00240 0 - fst 4 4 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -23755.13 1.01000 44.8800 - 2.8800 -0.000056595 -10642.0 -25.3730 - 0.0000183 1800.00 4.76 -0.00260 0 - mnst 4 6 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -24242.69 1.03400 45.4600 - 2.8733 -0.000089064 -12688.0 -24.7490 - 0.0000209 1800.00 4.76 -0.00260 0 - mctd 1 5 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3549.21 0.14600 6.8750 - 0.4174 -0.000003771 -2920.6 -3.4178 - 0.0000263 1456.00 4.06 -0.00280 0 - fctd 1 4 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3208.50 0.16700 6.9800 - 0.4161 -0.000003477 -2835.9 -3.3603 - 0.0000280 1456.00 4.06 -0.00280 0 - mnctd 1 6 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3335.51 0.16600 7.1750 - 0.4644 -0.000012654 -1147.2 -4.3410 - 0.0000260 1456.00 4.06 -0.00280 0 - merw 1 7 3.0000 5 1.0000 1 2.0000 10 8.0000 0 - -4545.69 0.25310 9.8470 - 0.4175 0.000008117 -2923.0 -2.3203 - 0.0000319 1200.00 4.07 -0.00340 0 - spu 5 7 5.0000 1 2.0000 12 1.0000 10 11.0000 0 - -5846.80 0.33200 14.6970 - 0.6141 -0.000003508 -2493.1 -4.1680 - 0.0000340 950.00 4.09 -0.00430 0 - zo 1 7 2.0000 3 3.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6896.15 0.29800 13.5750 - 0.6620 0.000010416 -6006.4 -4.2607 - 0.0000312 1044.00 4.00 -0.00380 0 - cz 1 7 2.0000 3 3.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6895.40 0.30100 13.6300 - 0.6309 0.000013693 -6645.8 -3.7311 - 0.0000233 1197.00 4.07 -0.00340 0 - ep 2 7 2.0000 3 2.0000 4 1.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6473.65 0.31500 13.9200 - 0.6133 0.000022070 -7160.0 -2.9877 - 0.0000234 1340.00 4.00 -0.00300 0 - fep 2 7 2.0000 3 1.0000 4 2.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6028.29 0.32900 14.2100 - 0.5847 0.000030447 -7674.2 -2.2443 - 0.0000231 1513.00 4.00 -0.00260 0 - pmt 2 7 2.0000 3 2.0000 6 1.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6542.60 0.34000 13.8200 - 0.5698 0.000027790 -5442.9 -2.8126 - 0.0000238 1197.00 4.07 -0.00340 0 - law 1 7 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4868.55 0.22900 10.1320 - 0.6878 0.000001566 375.9 -7.1792 - 0.0000265 1229.00 5.45 -0.00440 0 - mpm 4 7 4.0000 3 5.0000 5 1.0000 1 6.0000 10 28.0000 11 7.0000 0 - -14386.65 0.62900 29.5500 - 1.7208 -0.000024928 -5998.7 -14.6203 - 0.0000248 1615.00 4.05 -0.00250 0 - fpm 4 7 4.0000 3 5.0000 4 1.0000 1 6.0000 10 28.0000 11 7.0000 0 - -14034.03 0.65700 29.6800 - 1.7372 -0.000024582 -5161.1 -14.9630 - 0.0000249 1615.00 4.05 -0.00250 0 - jgd 4 7 4.0000 4 6.0000 1 6.0000 10 28.0000 11 7.0000 0 - -11808.71 0.83000 31.0800 - 1.7954 -0.000037986 -4455.7 -14.8880 - 0.0000249 1615.00 4.05 -0.00250 0 - geh 1 7 2.0000 3 2.0000 1 1.0000 10 7.0000 0 - -3992.18 0.19850 9.0240 - 0.4057 -0.000007099 -1188.3 -3.1744 - 0.0000223 1080.00 4.08 -0.00380 2 7.51 0.0900 7.50 0.0900 1 0.80 - ak 1 7 2.0000 5 1.0000 1 2.0000 10 7.0000 0 - -3865.58 0.21250 9.2540 - 0.3854 0.000003209 -247.5 -2.8899 - 0.0000257 1420.00 4.06 -0.00290 0 - rnk 3 7 3.0000 1 2.0000 10 7.0000 0 - -3943.84 0.21000 9.6510 - 0.3723 -0.000002893 -2462.4 -2.1813 - 0.0000328 950.00 4.09 -0.00430 0 - ty 5 7 5.0000 1 2.0000 12 2.0000 10 13.0000 0 - -6368.13 0.39000 17.0390 - 0.7417 -0.000005345 -1434.6 -5.8785 - 0.0000342 950.00 4.09 -0.00430 0 - crd 1 5 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -9163.18 0.40410 23.3220 - 0.9061 0.000000000 -7902.0 -6.2934 - 0.0000068 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - hcrd 1 5 2.0000 3 4.0000 1 5.0000 10 19.0000 11 2.0000 0 - -9448.27 0.48300 23.3220 - 0.9553 0.000000000 -8352.6 -6.3012 - 0.0000067 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - fcrd 2 4 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -8444.07 0.46100 23.7100 - 0.9240 0.000000000 -7039.4 -6.4396 - 0.0000067 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - mncrd 1 6 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -8692.15 0.47300 24.0270 - 0.8865 0.000000000 -8840.0 -5.5904 - 0.0000069 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - phA 7 5 7.0000 1 2.0000 10 14.0000 11 6.0000 0 - -7129.61 0.35050 15.4220 - 0.9620 -0.000011521 -4517.8 -7.7247 - 0.0000355 1450.00 4.06 -0.00280 0 - phD 1 5 1.0000 1 2.0000 10 6.0000 11 2.0000 0 - -2670.16 0.11120 5.1030 - 0.2946 0.000007944 -5008.7 -1.3355 - 0.0000379 1650.00 5.00 -0.00300 0 - phE 1 5 2.4000 1 1.2000 10 6.0000 11 2.4000 0 - -2931.15 0.16900 6.4350 - 0.3974 -0.000003533 -1344.4 -3.2902 - 0.0000379 930.00 5.00 -0.00540 0 - shB 10 5 10.0000 1 3.0000 10 18.0000 11 4.0000 0 - -9477.32 0.39600 18.6150 - 1.0777 0.000000642 -7407.4 -7.4287 - 0.0000356 1320.00 5.30 -0.00391 0 - sph 1 7 1.0000 2 1.0000 1 1.0000 10 5.0000 0 - -2601.45 0.12400 5.5650 - 0.2279 0.000002924 -3539.5 -0.8943 - 0.0000158 1017.00 9.85 -0.00970 1 485 0.00040 0.0050 - cstn 1 7 1.0000 1 2.0000 10 5.0000 0 - -2482.91 0.09950 4.8180 - 0.2056 0.000006034 -5517.7 -0.3526 - 0.0000158 1782.00 4.00 -0.00220 0 - zrc 2 16 1.0000 1 1.0000 10 4.0000 0 - -2035.14 0.08303 3.9260 - 0.2320 -0.000014405 0.0 -2.2382 - 0.0000125 2301.00 4.04 -0.00180 0 - zrt 2 16 1.0000 2 1.0000 10 4.0000 0 - -1998.02 0.09800 4.4200 - 0.2146 -0.000008226 190.3 -1.8204 - 0.0000125 2301.00 4.04 -0.00180 0 - tcn 2 2 1.0000 1 1.0000 10 4.0000 0 - -1766.36 0.07700 3.4930 - 0.2086 -0.000003669 113.0 -1.9069 - 0.0000125 2301.00 4.04 -0.00180 0 - en 1 5 2.0000 1 2.0000 10 6.0000 0 - -3089.96 0.13250 6.2620 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000227 1059.00 8.65 -0.00820 0 - pren 1 5 2.0000 1 2.0000 10 6.0000 0 - -3084.30 0.13700 6.4760 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000230 1059.00 8.65 -0.00820 0 - cen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3090.85 0.13200 6.2640 - 0.3060 -0.000003793 -3041.7 -1.8521 - 0.0000211 1059.00 8.65 -0.00820 0 - hen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3082.46 0.13170 6.0990 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000226 1500.00 5.50 -0.00360 0 - hfs 1 4 2.0000 1 2.0000 10 6.0000 0 - -2380.55 0.18900 6.4050 - 0.3987 -0.000006579 1290.1 -4.0580 - 0.0000237 1500.00 5.50 -0.00360 0 - fs 2 4 2.0000 1 2.0000 10 6.0000 0 - -2388.50 0.18990 6.5920 - 0.3987 -0.000006579 1290.1 -4.0580 - 0.0000326 1010.00 4.08 -0.00400 0 - mgts 1 5 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3200.66 0.12850 6.0500 - 0.3714 -0.000004082 -398.4 -3.5471 - 0.0000217 1028.00 8.55 -0.00830 0 - di 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3201.78 0.14290 6.6190 - 0.3145 0.000000041 -2745.9 -2.0201 - 0.0000273 1192.00 5.19 -0.00440 0 - hed 2 7 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2841.97 0.17500 6.7950 - 0.3402 0.000000812 -1047.8 -2.6467 - 0.0000238 1192.00 3.97 -0.00330 0 - jd 1 8 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3025.37 0.13350 6.0400 - 0.3194 0.000003616 -1173.9 -2.4695 - 0.0000210 1281.00 3.81 -0.00300 0 - kjd 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -2932.70 0.14124 6.4790 - 0.3162 0.000006905 -905.3 -2.4890 - 0.0000273 1450.00 5.00 -0.00340 0 - acm 1 8 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2583.27 0.17060 6.4590 - 0.3071 0.000016758 -1685.5 -2.1258 - 0.0000211 1060.00 4.08 -0.00380 0 - kos 1 8 1.0000 19 1.0000 1 2.0000 10 6.0000 0 - -2744.89 0.14965 6.3090 - 0.3092 0.000005419 -664.6 -2.1766 - 0.0000194 1308.00 3.00 -0.00230 0 - cats 1 7 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3310.05 0.13500 6.3560 - 0.3476 -0.000006974 -1781.6 -2.7575 - 0.0000208 1192.00 5.19 -0.00440 2 3.80 0.0100 3.80 0.0100 1 0.25 - caes 1 7 0.5000 3 1.0000 1 2.0000 10 6.0000 0 - -3001.96 0.12700 6.0500 - 0.3620 -0.000016944 -175.9 -3.5657 - 0.0000231 1192.00 5.19 -0.00440 0 - rhod 1 6 1.0000 1 1.0000 10 3.0000 0 - -1322.35 0.10050 3.4940 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000281 840.00 4.00 -0.00480 0 - pxmn 1 6 1.0000 1 1.0000 10 3.0000 0 - -1323.13 0.09930 3.4720 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000280 840.00 4.00 -0.00480 0 - wo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1633.76 0.08250 3.9930 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000254 795.00 4.10 -0.00520 0 - pswo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1627.96 0.08780 4.0080 - 0.1578 0.000000000 -967.3 -1.0754 - 0.0000285 1100.00 4.08 -0.00370 0 - wal 1 7 1.0000 1 1.0000 10 3.0000 0 - -1625.60 0.08450 3.7633 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000320 860.00 4.00 -0.00470 0 - tr 2 7 2.0000 5 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12304.30 0.55300 27.2700 - 1.2602 0.000003830 -11455.0 -8.2376 - 0.0000261 762.00 4.10 -0.00540 0 - fact 5 7 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10503.60 0.71000 28.4200 - 1.2900 0.000029992 -8447.5 -8.9470 - 0.0000288 760.00 4.10 -0.00540 0 - ts 2 7 2.0000 5 3.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12554.64 0.53300 26.8000 - 1.2448 0.000024348 -11965.0 -8.1121 - 0.0000266 760.00 4.10 -0.00540 0 - parg 4 8 1.0000 7 2.0000 5 4.0000 3 3.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12664.76 0.63500 27.1900 - 1.2802 0.000022997 -12359.5 -8.0658 - 0.0000280 912.00 4.09 -0.00450 0 - gl 2 8 2.0000 5 3.0000 3 2.0000 1 8.0000 10 24.0000 11 2.0000 0 - -11955.92 0.53000 25.9800 - 1.7175 -0.000121070 7075.0 -19.2720 - 0.0000158 883.00 4.09 -0.00460 0 - fgl 3 8 2.0000 3 2.0000 4 3.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10879.52 0.62400 26.5900 - 1.7629 -0.000118992 9423.7 -20.2071 - 0.0000183 890.00 4.09 -0.00460 0 - nyb 5 8 3.0000 5 3.0000 3 3.0000 1 7.0000 10 24.0000 11 2.0000 0 - -12165.45 0.62200 26.3140 - 1.7452 -0.000112162 6425.5 -19.1630 - 0.0000220 910.00 4.09 -0.00450 0 - rieb 2 8 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10024.10 0.69500 27.4900 - 1.7873 -0.000124882 9627.1 -20.2755 - 0.0000181 890.00 4.09 -0.00460 0 - anth 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12065.90 0.53700 26.5400 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - fanth 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9623.75 0.72500 27.8700 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 700.00 4.11 -0.00590 0 - cumm 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12063.75 0.53800 26.3300 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - grun 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9606.39 0.73500 27.8400 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 648.00 4.12 -0.00640 0 - ged 5 5 5.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12306.61 0.53500 25.9560 - 1.3077 0.000023642 -9307.4 -9.7990 - 0.0000241 700.00 4.11 -0.00590 0 - spr4 4 5 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -11020.35 0.42550 19.9000 - 1.1331 -0.000007596 -8816.6 -8.1806 - 0.0000205 2500.00 4.04 -0.00160 0 - spr5 4 5 3.0000 3 10.0000 1 1.0000 10 20.0000 0 - -11135.05 0.41950 19.7500 - 1.1034 0.000001015 -10957.0 -7.4092 - 0.0000206 2500.00 4.04 -0.00160 0 - fspr 4 4 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -9658.04 0.48500 19.9230 - 1.1329 -0.000007348 -10420.2 -7.0366 - 0.0000196 2500.00 4.04 -0.00170 0 - mcar 1 5 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4770.85 0.22150 10.5900 - 0.6830 -0.000014054 291.0 -6.9764 - 0.0000243 525.00 4.14 -0.00790 0 - fcar 1 4 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4411.49 0.25110 10.6950 - 0.6866 -0.000012415 186.0 -6.8840 - 0.0000221 525.00 4.14 -0.00790 0 - deer 12 4 18.0000 1 12.0000 10 50.0000 11 10.0000 0 - -18339.50 1.65000 55.7400 - 3.1644 -0.000027883 -5039.1 -26.7210 - 0.0000275 630.00 4.12 -0.00650 0 - mu_x 2 9 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5976.51 0.29200 14.0830 - 0.7564 -0.000019840 -2170.0 -6.9792 - 0.0000307 490.00 4.15 -0.00850 0 - cel 1 9 1.0000 5 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5834.86 0.29000 13.9570 - 0.7412 -0.000018748 -2368.8 -6.6169 - 0.0000307 700.00 4.11 -0.00590 0 - fcel 1 9 1.0000 4 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5468.63 0.33000 14.0700 - 0.7563 -0.000019147 -1586.1 -6.9287 - 0.0000318 700.00 4.11 -0.00590 0 - pa 1 8 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5942.66 0.27700 13.2110 - 0.8030 -0.000031580 217.0 -8.1510 - 0.0000370 515.00 6.51 -0.01260 0 - ma 1 7 1.0000 3 4.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6241.92 0.26500 12.9640 - 0.7444 -0.000016800 -2074.4 -6.7832 - 0.0000233 1000.00 4.08 -0.00410 0 - phl 2 9 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6214.61 0.32600 14.9640 - 0.7703 -0.000036939 -2328.9 -6.5316 - 0.0000380 513.00 7.33 -0.01430 0 - ann 3 9 1.0000 4 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5143.59 0.42000 15.4320 - 0.8157 -0.000034861 19.8 -7.4667 - 0.0000380 513.00 7.33 -0.01430 0 - mnbi 2 9 1.0000 6 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5475.46 0.43300 15.2640 - 0.8099 -0.000059213 -1514.4 -6.9987 - 0.0000380 530.00 7.33 -0.01430 0 - east 2 9 1.0000 5 2.0000 3 3.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6330.12 0.31800 14.7380 - 0.7855 -0.000038031 -2130.3 -6.8937 - 0.0000380 530.00 7.33 -0.01430 0 - naph 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6164.67 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - tan 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5899.79 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - clin 2 5 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8908.95 0.43700 21.1400 - 1.1708 -0.000001508 -3825.8 -10.3150 - 0.0000204 870.00 4.09 -0.00470 0 - ames 2 5 4.0000 3 4.0000 1 2.0000 10 18.0000 11 8.0000 0 - -9040.33 0.41200 20.7100 - 1.1860 -0.000002599 -3627.2 -10.6770 - 0.0000200 870.00 4.09 -0.00470 0 - afchl 2 5 6.0000 1 4.0000 10 18.0000 11 8.0000 0 - -8727.58 0.43900 21.5700 - 1.1550 -0.000000417 -4024.4 -9.9529 - 0.0000204 870.00 4.09 -0.00470 0 - daph 3 4 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7117.95 0.58400 21.6200 - 1.1920 -0.000005940 -4826.4 -9.7683 - 0.0000227 870.00 4.09 -0.00470 0 - mnchl 2 6 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7699.12 0.59500 22.5900 - 1.1365 -0.000005243 -5548.1 -8.9115 - 0.0000223 870.00 4.09 -0.00470 0 - sud 2 5 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8626.15 0.39500 20.3000 - 1.4361 -0.000048749 -2748.5 -13.7640 - 0.0000199 870.00 4.09 -0.00470 0 - fsud 2 4 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7899.96 0.45600 20.4000 - 1.4663 -0.000047365 -1182.8 -14.3880 - 0.0000208 870.00 4.09 -0.00470 0 - prl 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5640.52 0.23900 12.8040 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - ta 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5896.74 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4798.85 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6000.93 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01440 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.65 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - nta 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6163.46 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4818.98 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5865.93 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4121.93 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00640 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.07 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00370 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.49 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00370 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4360.80 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00640 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4368.98 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00450 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.31 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00630 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12552.15 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01430 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14288.21 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01430 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71400.99 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00940 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.29 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01090 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.29 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01090 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.41 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.76 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.60 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00480 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.70 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00470 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4272.09 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00440 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3792.02 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00220 0 - q 1 1 1.0000 10 2.0000 0 - -910.71 0.04143 2.2690 - 0.0929 -0.000000642 -714.9 -0.7161 - 0.0000000 730.00 6.00 -0.00820 1 847 0.00495 0.1188 - trd 1 1 1.0000 10 2.0000 0 - -907.10 0.04410 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02910 0 - crst 1 1 1.0000 10 2.0000 0 - -904.26 0.05086 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02720 0 - coe 1 1 1.0000 10 2.0000 0 - -906.99 0.03960 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00430 0 - stv 1 1 1.0000 10 2.0000 0 - -876.72 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00150 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.86 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00890 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2092.03 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00890 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.31 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00890 0 - macf 1 5 1.0000 3 2.0000 10 4.0000 0 - -2246.37 0.08000 3.6140 - 0.2000 0.000006252 -2996.4 -0.8884 - 0.0000193 2120.00 4.00 -0.00170 0 - mscf 2 5 2.0000 1 1.0000 10 4.0000 0 - -2061.42 0.08750 3.6490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1850.00 4.00 -0.00170 0 - fscf 2 4 2.0000 1 1.0000 10 4.0000 0 - -1402.50 0.14340 3.9140 - 0.1811 0.000018526 -2767.2 -0.5271 - 0.0000201 1850.00 4.00 -0.00170 0 - nacf 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -1965.65 0.11000 3.6310 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000210 1850.00 4.60 -0.00250 0 - cacf 1 7 1.0000 3 2.0000 10 4.0000 0 - -2325.60 0.08760 3.9760 - 0.1919 0.000009563 -3211.3 -0.6402 - 0.0000193 1900.00 4.00 -0.00210 0 - manal 1 5 3.0000 3 6.0000 10 12.0000 0 - -6796.63 0.25000 11.1660 - 0.6000 0.000018756 -8989.2 -2.6652 - 0.0000193 1840.00 4.00 -0.00220 0 - nanal 2 8 1.0000 5 2.0000 3 5.0000 1 1.0000 10 12.0000 0 - -6610.27 0.28000 11.3220 - 0.6727 0.000000106 -5992.8 -4.5399 - 0.0000201 1840.00 4.00 -0.00220 0 - msnal 1 5 6.0000 1 3.0000 10 12.0000 0 - -6172.38 0.27250 11.0610 - 0.6399 0.000008070 -4231.2 -4.4877 - 0.0000210 1850.00 4.00 -0.00220 0 - fsnal 1 4 6.0000 1 3.0000 10 12.0000 0 - -4146.00 0.44020 11.8560 - 0.5433 0.000055578 -8301.6 -1.5813 - 0.0000210 1850.00 4.00 -0.00220 0 - canal 1 7 1.0000 5 2.0000 3 6.0000 10 12.0000 0 - -6840.00 0.25760 11.1590 - 0.5919 0.000022067 -9204.1 -2.4170 - 0.0000193 1770.00 4.00 -0.00220 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13407.37 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00890 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2123.21 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00390 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.43 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01270 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.60 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000181 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.35 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00480 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.59 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00480 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10545.09 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.63 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00480 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.05 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01040 0 - lime 1 7 1.0000 10 1.0000 0 - -634.58 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00340 0 - ru 1 2 1.0000 10 2.0000 0 - -944.16 0.05050 1.8820 - 0.0904 0.000002900 0.0 -0.6238 - 0.0000224 2220.00 4.24 -0.00190 0 - per 1 5 1.0000 10 1.0000 0 - -601.60 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00240 0 - fper 1 4 1.0000 10 1.0000 0 - -262.16 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00320 0 - wu 1 4 1.0000 10 1.0000 0 - -262.43 0.06300 1.2060 - 0.0674 0.000003758 315.7 -0.3817 - 0.0000322 1520.00 4.00 -0.00320 0 - mang 1 6 1.0000 10 1.0000 0 - -385.57 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00270 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.22 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00170 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1468.36 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - hem 2 4 2.0000 10 3.0000 0 - -825.42 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00180 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1128.17 0.08300 2.8980 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2450.00 3.60 -0.00150 0 - bix 2 6 2.0000 10 3.0000 0 - -959.00 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00180 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.47 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00200 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.50 0.10550 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00490 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.39 0.07360 3.0860 - 0.1155 0.000014938 -2637.7 0.0455 - 0.0000215 1700.00 8.30 -0.00490 0 - ilm_x 1 4 1.0000 2 1.0000 10 3.0000 0 - -1232.32 0.10750 3.1690 - 0.1389 0.000005081 -1288.8 -0.4637 - 0.0000240 1700.00 8.30 -0.00490 1 1900 0.01200 0.0200 - bdy 1 16 1.0000 10 2.0000 0 - -1100.32 0.05040 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyT 1 16 1.0000 10 2.0000 0 - -1096.01 0.05340 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyC 1 16 1.0000 10 2.0000 0 - -1085.96 0.05720 2.4950 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - ten 1 18 1.0000 10 1.0000 0 - -156.10 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00200 0 - cup 1 18 2.0000 10 1.0000 0 - -170.60 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00430 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2300.18 0.08063 3.9780 - 0.2005 0.000006252 -2996.4 -0.8884 - 0.0000193 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1949.47 0.11390 4.0750 - 0.1849 0.000014170 -3674.8 -0.4040 - 0.0000206 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - mt 2 4 3.0000 10 4.0000 0 - -1114.20 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00220 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.21 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00220 1 665 0.01700 0.0000 - qnd 2 5 2.0000 2 1.0000 10 4.0000 0 - -2157.15 0.11100 4.5290 - 0.1617 0.000032860 -2382.2 -0.2786 - 0.0000263 1470.00 4.00 -0.00272 0 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1494.18 0.17100 4.6820 - 0.1295 0.000048696 -3739.0 0.6902 - 0.0000386 1470.00 4.00 -0.00272 2 1.00 0.0000 0.90 0.0000 1 0.50 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1764.24 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000260 1922.00 4.04 -0.00210 0 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.62 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01550 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.81 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00180 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.67 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00160 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.79 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00550 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.69 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00960 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.91 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00530 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.12 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00340 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.28 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00410 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.27 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00400 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.34 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00430 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.50 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02940 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.30 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02100 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.64 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00290 0 - trot 1 4 1.0000 17 1.0000 0 - -99.03 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.77 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.17 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00630 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -96.02 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00630 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.40 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00770 0 - iron 1 4 1.0000 0 - -0.00 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00310 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.00 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00220 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - -0.00 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00260 0 - gph 1 12 1.0000 0 - 0.00 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.89 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.00 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04800 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.81 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.51 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.53 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.81 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.00 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.00 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.54 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.30 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.41 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08300 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.99 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07200 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.19 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02780 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.33 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02780 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1632.15 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - eskL 1 19 2.0000 10 3.0000 0 - -1062.18 0.06330 3.7090 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - hemL 2 4 2.0000 10 3.0000 0 - -875.13 -0.03320 3.2208 - 0.2290 0.000000000 0.0 0.0000 - 0.0001953 230.00 4.00 -0.01740 -0.04600 0 - qL 1 1 1.0000 10 2.0000 0 - -921.08 0.01630 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -281.65 0.06660 1.3355 - 0.0650 0.000000000 0.0 0.0000 - 0.0006260 42.28 4.00 -0.09460 -0.01060 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.25 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02780 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1462.82 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03590 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.57 0.02250 3.9850 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 325.00 9.38 -0.03080 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.31 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03300 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.79 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03230 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.51 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02890 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.92 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03040 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.34 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03930 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3925.41 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08150 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2117.04 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02950 -0.00800 0 - lcL 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3068.56 0.10200 8.5900 - 0.2870 0.000000000 0.0 0.0000 - 0.0000670 175.00 7.00 -0.03940 -0.00000 0 - ruL 1 2 1.0000 10 2.0000 0 - -944.30 0.00100 1.7032 - 0.1118 0.000000000 0.0 0.0000 - 0.0002901 149.00 8.00 -0.03400 -0.03500 0 - bdyL 1 16 1.0000 10 2.0000 0 - -1031.88 0.04890 1.8300 - 0.0900 0.000000000 0.0 0.0000 - 0.0002000 149.00 8.00 -0.03400 -0.03000 0 - H+ 1 11 1.0000 14 -1.0000 0 - 0.00 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.08 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.02 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.30 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.17 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.30 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.96 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.42 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.23 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.23 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.85 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.78 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.62 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.13 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.03 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.88 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.06 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.28 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.08 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.48 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.34 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - -887.82 0.04635 1.8320 - 0.0000 0.000177500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0283 - HS- 1 11 1.0000 17 1.0000 14 1.0000 0 - -16.11 0.06820 2.0650 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0920 - HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 - -626.22 0.13975 3.3300 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0058 - SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 - -909.60 0.01883 1.3880 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.2680 - HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 - -889.10 0.12552 3.5200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0220 diff --git a/python/database_Igneous_H2018/tc-ds634.txt b/python/database_Igneous_H2018/tc-ds634.txt deleted file mode 100755 index 092b205b..00000000 --- a/python/database_Igneous_H2018/tc-ds634.txt +++ /dev/null @@ -1,1164 +0,0 @@ - fo 2 5 2.0000 1 1.0000 10 4.0000 0 - -2172.45 0.09510 4.3660 - 0.2333 0.000001494 -603.8 -1.8697 - 0.0000285 1285.00 3.84 -0.00300 0 - fa 2 4 2.0000 1 1.0000 10 4.0000 0 - -1477.52 0.15100 4.6310 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000282 1256.00 4.68 -0.00370 0 - teph 2 6 2.0000 1 1.0000 10 4.0000 0 - -1733.86 0.15590 4.8990 - 0.2196 0.000000000 -1292.7 -1.3083 - 0.0000286 1256.00 4.68 -0.00370 0 - lrn 2 7 2.0000 1 1.0000 10 4.0000 0 - -2306.86 0.12760 5.1600 - 0.2475 -0.000003206 0.0 -2.0519 - 0.0000290 985.00 4.07 -0.00410 1 1710 0.01003 0.0500 - mont 1 7 1.0000 5 1.0000 1 1.0000 10 4.0000 0 - -2251.16 0.10950 5.1480 - 0.2507 -0.000010433 -797.2 -1.9961 - 0.0000287 1134.00 3.87 -0.00340 0 - chum 8 5 9.0000 1 4.0000 10 18.0000 11 2.0000 0 - -9613.02 0.44050 19.8010 - 1.0710 -0.000016533 -7899.6 -7.3739 - 0.0000320 1199.00 4.58 -0.00380 0 - chdr 5 5 5.0000 1 2.0000 10 10.0000 11 2.0000 0 - -5254.66 0.26000 11.0840 - 0.6250 -0.000001088 -2259.9 -4.9107 - 0.0000182 1161.00 4.80 -0.00410 0 - mwd 2 5 2.0000 1 1.0000 10 4.0000 0 - -2138.03 0.09390 4.0510 - 0.2087 0.000003942 -1709.5 -1.3028 - 0.0000237 1726.00 3.84 -0.00220 0 - fwd 2 4 2.0000 1 1.0000 10 4.0000 0 - -1467.69 0.14600 4.3210 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000273 1690.00 4.35 -0.00260 0 - mrw 2 5 2.0000 1 1.0000 10 4.0000 0 - -2126.78 0.09000 3.9490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1781.00 4.35 -0.00240 0 - frw 2 4 2.0000 1 1.0000 10 4.0000 0 - -1471.52 0.14000 4.2030 - 0.1668 0.000042610 -1705.4 -0.5414 - 0.0000222 1977.00 4.92 -0.00250 0 - mpv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1442.17 0.06260 2.4450 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2510.00 4.14 -0.00160 0 - fpv 1 4 1.0000 1 1.0000 10 3.0000 0 - -1082.71 0.09500 2.5340 - 0.1332 0.000010830 -3661.4 -0.3147 - 0.0000187 2810.00 4.14 -0.00160 0 - apv 2 3 2.0000 10 3.0000 0 - -1619.61 0.05180 2.5400 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2030.00 4.00 -0.00200 0 - npv 2 8 0.5000 3 0.5000 1 1.0000 10 3.0000 0 - -1365.00 0.06300 2.3340 - 0.1350 0.000008460 -1850.3 -0.6008 - 0.0000180 2030.00 4.00 -0.00200 0 - ppv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1418.49 0.06040 2.4420 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2312.00 4.00 -0.00160 0 - cpv 1 7 1.0000 1 1.0000 10 3.0000 0 - -1533.53 0.07450 2.7450 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000200 2360.00 3.90 -0.00160 0 - mak 1 5 1.0000 1 1.0000 10 3.0000 0 - -1489.55 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - fak 1 4 1.0000 1 1.0000 10 3.0000 0 - -1142.11 0.09150 2.7600 - 0.1003 0.000013328 -4364.9 0.4198 - 0.0000212 2180.00 4.55 -0.00220 0 - maj 3 5 4.0000 1 4.0000 10 12.0000 0 - -6041.73 0.26020 11.4570 - 0.7136 -0.000000997 -1158.2 -6.6223 - 0.0000183 1600.00 4.56 -0.00280 0 - nagt 3 8 1.0000 3 1.0000 5 2.0000 1 4.0000 10 12.0000 0 - -5985.00 0.26060 11.0900 - 0.6208 0.000011200 -3755.9 -4.4213 - 0.0000210 1700.00 4.00 -0.00230 0 - py 3 5 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6284.62 0.26700 11.3130 - 0.6335 0.000000000 -5196.1 -4.3152 - 0.0000237 1743.00 4.05 -0.00230 0 - alm 3 4 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5267.57 0.33670 11.5250 - 0.7162 -0.000012410 -3160.8 -5.8635 - 0.0000212 1900.00 2.98 -0.00160 0 - spss 3 6 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5692.30 0.33530 11.7920 - 0.6469 0.000000000 -4525.8 -4.4528 - 0.0000227 1740.00 6.68 -0.00380 0 - gr 3 7 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6642.90 0.25500 12.5350 - 0.6260 0.000000000 -5779.2 -4.0029 - 0.0000220 1720.00 5.53 -0.00320 0 - andr 3 7 3.0000 4 2.0000 1 3.0000 10 12.0000 0 - -5768.85 0.31640 13.2040 - 0.6386 0.000000000 -4955.1 -3.9892 - 0.0000286 1588.00 5.68 -0.00360 0 - ski 3 4 5.0000 1 3.0000 10 12.0000 0 - -4331.14 0.40340 12.1440 - 0.6899 0.000000000 -2948.6 -5.0303 - 0.0000285 1574.00 6.70 -0.00430 0 - knor 3 5 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -5701.11 0.30200 11.7380 - 0.6130 0.000003606 -4178.0 -3.7294 - 0.0000237 1534.00 4.34 -0.00280 0 - uv 3 7 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -6057.52 0.32090 13.0770 - 0.6051 0.000003606 -4760.6 -3.4171 - 0.0000220 1620.00 4.70 -0.00290 0 - osma 2 9 1.0000 5 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14896.00 0.75500 37.8930 - 1.5407 -0.000011359 -10339.0 -11.6990 - 0.0000047 1290.00 4.10 -0.00310 0 - osmm 3 9 1.0000 5 3.0000 3 3.0000 1 11.0000 10 30.0000 0 - -14786.28 0.74000 38.4400 - 1.5255 -0.000010267 -10538.0 -11.3370 - 0.0000047 1290.00 4.10 -0.00310 0 - osfa 1 9 1.0000 4 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14215.33 0.78000 38.4500 - 1.5586 -0.000011359 -9476.5 -11.8450 - 0.0000049 1290.00 4.10 -0.00310 0 - vsv 1 7 19.0000 5 2.0000 3 11.0000 1 18.0000 10 78.0000 11 9.0000 0 - -42345.18 1.89000 85.2000 - 4.4880 -0.000057952 -22269.3 -33.4780 - 0.0000275 1255.00 4.80 -0.00380 0 - and 1 3 2.0000 1 1.0000 10 5.0000 0 - -2588.56 0.09270 5.1530 - 0.2773 -0.000006588 -1914.1 -2.2656 - 0.0000181 1442.00 6.89 -0.00480 0 - ky 1 3 2.0000 1 1.0000 10 5.0000 0 - -2592.86 0.08350 4.4140 - 0.2794 -0.000007124 -2055.6 -2.2894 - 0.0000192 1601.00 4.05 -0.00250 0 - sill 1 3 2.0000 1 1.0000 10 5.0000 0 - -2585.66 0.09540 4.9860 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000112 1640.00 5.06 -0.00310 2 4.75 0.0100 4.75 0.0100 1 0.25 - smul 1 3 2.0000 1 1.0000 10 5.0000 0 - -2569.21 0.10150 4.9870 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000136 1740.00 4.00 -0.00230 0 - amul 2 3 2.5000 1 0.5000 10 4.7500 0 - -2485.87 0.11300 5.0830 - 0.2448 0.000000968 -2533.3 -1.6416 - 0.0000136 1740.00 4.00 -0.00230 0 - tpz 1 3 2.0000 1 1.0000 10 6.0000 11 2.0000 0 - -2898.70 0.10050 5.3390 - 0.3517 -0.000011200 -3908.0 -2.5118 - 0.0000157 1315.00 4.06 -0.00310 0 - mst 4 5 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -25122.57 0.91000 44.2600 - 2.8205 -0.000059366 -13774.0 -24.1260 - 0.0000181 1684.00 4.05 -0.00240 0 - fst 4 4 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -23755.28 1.01000 44.8800 - 2.8800 -0.000056595 -10642.0 -25.3730 - 0.0000183 1800.00 4.76 -0.00260 0 - mnst 4 6 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -24242.30 1.03400 45.4600 - 2.8733 -0.000089064 -12688.0 -24.7490 - 0.0000209 1800.00 4.76 -0.00260 0 - mctd 1 5 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3549.14 0.14600 6.8750 - 0.4174 -0.000003771 -2920.6 -3.4178 - 0.0000263 1456.00 4.06 -0.00280 0 - fctd 1 4 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3208.54 0.16700 6.9800 - 0.4161 -0.000003477 -2835.9 -3.3603 - 0.0000280 1456.00 4.06 -0.00280 0 - mnctd 1 6 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3335.44 0.16600 7.1750 - 0.4644 -0.000012654 -1147.2 -4.3410 - 0.0000260 1456.00 4.06 -0.00280 0 - merw 1 7 3.0000 5 1.0000 1 2.0000 10 8.0000 0 - -4545.54 0.25310 9.8470 - 0.4175 0.000008117 -2923.0 -2.3203 - 0.0000319 1200.00 4.07 -0.00340 0 - spu 5 7 5.0000 1 2.0000 12 1.0000 10 11.0000 0 - -5846.59 0.33200 14.6970 - 0.6141 -0.000003508 -2493.1 -4.1680 - 0.0000340 950.00 4.09 -0.00430 0 - zo 1 7 2.0000 3 3.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6896.17 0.29800 13.5750 - 0.6620 0.000010416 -6006.4 -4.2607 - 0.0000312 1044.00 4.00 -0.00380 0 - cz 1 7 2.0000 3 3.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6895.41 0.30100 13.6300 - 0.6309 0.000013693 -6645.8 -3.7311 - 0.0000233 1197.00 4.07 -0.00340 0 - ep 2 7 2.0000 3 2.0000 4 1.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6473.67 0.31500 13.9200 - 0.6133 0.000022070 -7160.0 -2.9877 - 0.0000234 1340.00 4.00 -0.00300 0 - fep 2 7 2.0000 3 1.0000 4 2.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6028.04 0.32900 14.2100 - 0.5847 0.000030447 -7674.2 -2.2443 - 0.0000231 1513.00 4.00 -0.00260 0 - pmt 2 7 2.0000 3 2.0000 6 1.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6542.56 0.34000 13.8200 - 0.5698 0.000027790 -5442.9 -2.8126 - 0.0000238 1197.00 4.07 -0.00340 0 - law 1 7 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4868.57 0.22900 10.1320 - 0.6878 0.000001566 375.9 -7.1792 - 0.0000265 1229.00 5.45 -0.00440 0 - mpm 4 7 4.0000 3 5.0000 5 1.0000 1 6.0000 10 28.0000 11 7.0000 0 - -14386.61 0.62900 29.5500 - 1.7208 -0.000024928 -5998.7 -14.6203 - 0.0000248 1615.00 4.05 -0.00250 0 - fpm 4 7 4.0000 3 5.0000 4 1.0000 1 6.0000 10 28.0000 11 7.0000 0 - -14034.11 0.65700 29.6800 - 1.7372 -0.000024582 -5161.1 -14.9630 - 0.0000249 1615.00 4.05 -0.00250 0 - jgd 4 7 4.0000 4 6.0000 1 6.0000 10 28.0000 11 7.0000 0 - -11808.84 0.83000 31.0800 - 1.7954 -0.000037986 -4455.7 -14.8880 - 0.0000249 1615.00 4.05 -0.00250 0 - geh 1 7 2.0000 3 2.0000 1 1.0000 10 7.0000 0 - -3992.13 0.19850 9.0240 - 0.4057 -0.000007099 -1188.3 -3.1744 - 0.0000223 1080.00 4.08 -0.00380 2 7.51 0.0900 7.50 0.0900 1 0.80 - ak 1 7 2.0000 5 1.0000 1 2.0000 10 7.0000 0 - -3865.49 0.21250 9.2540 - 0.3854 0.000003209 -247.5 -2.8899 - 0.0000257 1420.00 4.06 -0.00290 0 - rnk 3 7 3.0000 1 2.0000 10 7.0000 0 - -3943.74 0.21000 9.6510 - 0.3723 -0.000002893 -2462.4 -2.1813 - 0.0000328 950.00 4.09 -0.00430 0 - ty 5 7 5.0000 1 2.0000 12 2.0000 10 13.0000 0 - 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-2670.13 0.11120 5.1030 - 0.2946 0.000007944 -5008.7 -1.3355 - 0.0000379 1650.00 5.00 -0.00300 0 - phE 1 5 2.4000 1 1.2000 10 6.0000 11 2.4000 0 - -2931.12 0.16900 6.4350 - 0.3974 -0.000003533 -1344.4 -3.2902 - 0.0000379 930.00 5.00 -0.00540 0 - shB 10 5 10.0000 1 3.0000 10 18.0000 11 4.0000 0 - -9477.28 0.39600 18.6150 - 1.0777 0.000000642 -7407.4 -7.4287 - 0.0000356 1320.00 5.30 -0.00391 0 - sph 1 7 1.0000 2 1.0000 1 1.0000 10 5.0000 0 - -2596.81 0.12920 5.5650 - 0.2279 0.000002924 -3539.5 -0.8943 - 0.0000158 1017.00 9.85 -0.00970 1 485 0.00040 0.0050 - cstn 1 7 1.0000 1 2.0000 10 5.0000 0 - -2482.85 0.09950 4.8180 - 0.2056 0.000006034 -5517.7 -0.3526 - 0.0000158 1782.00 4.00 -0.00220 0 - zrc 2 16 1.0000 1 1.0000 10 4.0000 0 - -2035.16 0.08303 3.9260 - 0.2320 -0.000014405 0.0 -2.2382 - 0.0000125 2301.00 4.04 -0.00180 0 - zrt 2 16 1.0000 2 1.0000 10 4.0000 0 - -1993.60 0.10280 4.4200 - 0.2146 -0.000008226 190.3 -1.8204 - 0.0000125 2301.00 4.04 -0.00180 0 - tcn 2 2 1.0000 1 1.0000 10 4.0000 0 - -1763.15 0.08100 3.4930 - 0.2086 -0.000003669 113.0 -1.9069 - 0.0000125 2301.00 4.04 -0.00180 0 - en 1 5 2.0000 1 2.0000 10 6.0000 0 - -3089.93 0.13250 6.2620 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000227 1059.00 8.65 -0.00820 0 - pren 1 5 2.0000 1 2.0000 10 6.0000 0 - -3084.26 0.13700 6.4760 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000230 1059.00 8.65 -0.00820 0 - cen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3090.81 0.13200 6.2640 - 0.3060 -0.000003793 -3041.7 -1.8521 - 0.0000211 1059.00 8.65 -0.00820 0 - hen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3082.43 0.13170 6.0990 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000226 1500.00 5.50 -0.00360 0 - hfs 1 4 2.0000 1 2.0000 10 6.0000 0 - -2380.57 0.18900 6.4050 - 0.3987 -0.000006579 1290.1 -4.0580 - 0.0000237 1500.00 5.50 -0.00360 0 - fs 2 4 2.0000 1 2.0000 10 6.0000 0 - -2388.52 0.18990 6.5920 - 0.3987 -0.000006579 1290.1 -4.0580 - 0.0000326 1010.00 4.08 -0.00400 0 - mgts 1 5 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3200.57 0.12850 6.0500 - 0.3714 -0.000004082 -398.4 -3.5471 - 0.0000217 1028.00 8.55 -0.00830 0 - di 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3201.76 0.14290 6.6190 - 0.3145 0.000000041 -2745.9 -2.0201 - 0.0000273 1192.00 5.19 -0.00440 0 - hed 2 7 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2841.97 0.17500 6.7950 - 0.3402 0.000000812 -1047.8 -2.6467 - 0.0000238 1192.00 3.97 -0.00330 0 - jd 1 8 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3025.36 0.13350 6.0400 - 0.3194 0.000003616 -1173.9 -2.4695 - 0.0000210 1281.00 3.81 -0.00300 0 - kjd 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -2932.70 0.14124 6.4790 - 0.3162 0.000006905 -905.3 -2.4890 - 0.0000273 1450.00 5.00 -0.00340 0 - acm 1 8 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2583.31 0.17060 6.4590 - 0.3071 0.000016758 -1685.5 -2.1258 - 0.0000211 1060.00 4.08 -0.00380 0 - kos 1 8 1.0000 19 1.0000 1 2.0000 10 6.0000 0 - -2744.89 0.14965 6.3090 - 0.3092 0.000005419 -664.6 -2.1766 - 0.0000194 1308.00 3.00 -0.00230 0 - cats 1 7 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3310.02 0.13500 6.3560 - 0.3476 -0.000006974 -1781.6 -2.7575 - 0.0000208 1192.00 5.19 -0.00440 2 3.80 0.0100 3.80 0.0100 1 0.25 - caes 1 7 0.5000 3 1.0000 1 2.0000 10 6.0000 0 - -2997.68 0.12360 6.0500 - 0.3582 -0.000010213 -880.5 -3.3522 - 0.0000231 1192.00 5.19 -0.00440 0 - rhod 1 6 1.0000 1 1.0000 10 3.0000 0 - -1322.28 0.10050 3.4940 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000281 840.00 4.00 -0.00480 0 - pxmn 1 6 1.0000 1 1.0000 10 3.0000 0 - -1323.07 0.09930 3.4720 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000280 840.00 4.00 -0.00480 0 - wo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1633.74 0.08250 3.9930 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000254 795.00 4.10 -0.00520 0 - pswo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1627.94 0.08780 4.0080 - 0.1578 0.000000000 -967.3 -1.0754 - 0.0000285 1100.00 4.08 -0.00370 0 - wal 1 7 1.0000 1 1.0000 10 3.0000 0 - -1625.57 0.08450 3.7633 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000320 860.00 4.00 -0.00470 0 - tr 2 7 2.0000 5 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12304.22 0.55300 27.2700 - 1.2602 0.000003830 -11455.0 -8.2376 - 0.0000261 762.00 4.10 -0.00540 0 - fact 5 7 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10503.50 0.71000 28.4200 - 1.2900 0.000029992 -8447.5 -8.9470 - 0.0000288 760.00 4.10 -0.00540 0 - ts 2 7 2.0000 5 3.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12553.86 0.53300 26.7390 - 1.2448 0.000024348 -11965.0 -8.1121 - 0.0000266 760.00 4.10 -0.00540 0 - parg 4 8 1.0000 7 2.0000 5 4.0000 3 3.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12664.63 0.63500 27.1900 - 1.2802 0.000022997 -12359.5 -8.0658 - 0.0000280 912.00 4.09 -0.00450 0 - gl 2 8 2.0000 5 3.0000 3 2.0000 1 8.0000 10 24.0000 11 2.0000 0 - -11955.86 0.53000 25.9800 - 1.7175 -0.000121070 7075.0 -19.2720 - 0.0000158 883.00 4.09 -0.00460 0 - fgl 3 8 2.0000 3 2.0000 4 3.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10879.51 0.62400 26.5900 - 1.7629 -0.000118992 9423.7 -20.2071 - 0.0000183 890.00 4.09 -0.00460 0 - nyb 5 8 3.0000 5 3.0000 3 3.0000 1 7.0000 10 24.0000 11 2.0000 0 - -12165.33 0.62200 26.3140 - 1.7452 -0.000112162 6425.5 -19.1630 - 0.0000220 910.00 4.09 -0.00450 0 - rieb 2 8 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10024.05 0.69500 27.4900 - 1.7873 -0.000124882 9627.1 -20.2755 - 0.0000181 890.00 4.09 -0.00460 0 - anth 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12065.79 0.53700 26.5400 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - fanth 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9623.83 0.72500 27.8700 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 700.00 4.11 -0.00590 0 - cumm 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12063.64 0.53800 26.3300 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - grun 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9606.39 0.73500 27.8400 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 648.00 4.12 -0.00640 0 - ged 5 5 5.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12306.55 0.53500 25.9560 - 1.3077 0.000023642 -9307.4 -9.7990 - 0.0000241 700.00 4.11 -0.00590 0 - spr4 4 5 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -11019.89 0.42550 19.9000 - 1.1331 -0.000007596 -8816.6 -8.1806 - 0.0000205 2500.00 4.04 -0.00160 0 - spr5 4 5 3.0000 3 10.0000 1 1.0000 10 20.0000 0 - -11134.52 0.41950 19.7500 - 1.1034 0.000001015 -10957.0 -7.4092 - 0.0000206 2500.00 4.04 -0.00160 0 - fspr 4 4 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -9657.66 0.48500 19.9230 - 1.1329 -0.000007348 -10420.2 -7.0366 - 0.0000196 2500.00 4.04 -0.00170 0 - mcar 1 5 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4770.91 0.22150 10.5900 - 0.6830 -0.000014054 291.0 -6.9764 - 0.0000243 525.00 4.14 -0.00790 0 - fcar 1 4 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4411.67 0.25110 10.6950 - 0.6866 -0.000012415 186.0 -6.8840 - 0.0000221 525.00 4.14 -0.00790 0 - deer 12 4 18.0000 1 12.0000 10 50.0000 11 10.0000 0 - -18339.78 1.65000 55.7400 - 3.1644 -0.000027883 -5039.1 -26.7210 - 0.0000275 630.00 4.12 -0.00650 0 - mu 2 9 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5976.52 0.29200 14.0830 - 0.7564 -0.000019840 -2170.0 -6.9792 - 0.0000307 490.00 4.15 -0.00850 0 - cel 1 9 1.0000 5 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5834.98 0.29000 13.9570 - 0.7412 -0.000018748 -2368.8 -6.6169 - 0.0000307 700.00 4.11 -0.00590 0 - fcel 1 9 1.0000 4 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5468.88 0.33000 14.0700 - 0.7563 -0.000019147 -1586.1 -6.9287 - 0.0000318 700.00 4.11 -0.00590 0 - pa 1 8 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5942.65 0.27700 13.2110 - 0.8030 -0.000031580 217.0 -8.1510 - 0.0000370 515.00 6.51 -0.01260 0 - ma 1 7 1.0000 3 4.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6241.92 0.26500 12.9640 - 0.7444 -0.000016800 -2074.4 -6.7832 - 0.0000233 1000.00 4.08 -0.00410 0 - phl 2 9 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6214.56 0.32600 14.9640 - 0.7703 -0.000036939 -2328.9 -6.5316 - 0.0000380 513.00 7.33 -0.01430 0 - ann 3 9 1.0000 4 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5141.04 0.42000 15.4320 - 0.8157 -0.000034861 19.8 -7.4667 - 0.0000380 513.00 7.33 -0.01430 0 - fbi 3 9 1.0000 4 1.0000 5 2.0000 3 2.0000 1 2.0000 10 12.0000 11 2.0000 0 - -5896.08 0.34870 15.0725 - 0.7918 -0.000038031 -1718.3 -6.8869 - 0.0000380 513.00 7.33 -0.01430 0 - obi 2 9 1.0000 5 2.0000 4 1.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5862.62 0.35733 15.1200 - 0.7854 -0.000036246 -1546.0 -6.8433 - 0.0000380 513.00 7.33 -0.01430 0 - mnbi 2 9 1.0000 6 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5475.44 0.43300 15.2640 - 0.8099 -0.000059213 -1514.4 -6.9987 - 0.0000380 530.00 7.33 -0.01430 0 - east 2 9 1.0000 5 2.0000 3 3.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6329.98 0.31800 14.7380 - 0.7855 -0.000038031 -2130.3 -6.8937 - 0.0000380 530.00 7.33 -0.01430 0 - naph 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6164.58 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - tan 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5899.75 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - clin 2 5 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8908.79 0.43700 21.1400 - 1.1708 -0.000001508 -3825.8 -10.3150 - 0.0000204 870.00 4.09 -0.00470 0 - ames 2 5 4.0000 3 4.0000 1 2.0000 10 18.0000 11 8.0000 0 - -9039.76 0.41200 20.7100 - 1.1860 -0.000002599 -3627.2 -10.6770 - 0.0000200 870.00 4.09 -0.00470 0 - afchl 2 5 6.0000 1 4.0000 10 18.0000 11 8.0000 0 - -8727.82 0.43900 21.5700 - 1.1550 -0.000000417 -4024.4 -9.9529 - 0.0000204 870.00 4.09 -0.00470 0 - daph 3 4 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7118.39 0.58400 21.6200 - 1.1920 -0.000005940 -4826.4 -9.7683 - 0.0000227 870.00 4.09 -0.00470 0 - mnchl 2 6 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7698.97 0.59500 22.5900 - 1.1365 -0.000005243 -5548.1 -8.9115 - 0.0000223 870.00 4.09 -0.00470 0 - sud 2 5 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8626.32 0.39500 20.3000 - 1.4361 -0.000048749 -2748.5 -13.7640 - 0.0000199 870.00 4.09 -0.00470 0 - fsud 2 4 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7900.37 0.45600 20.4000 - 1.4663 -0.000047365 -1182.8 -14.3880 - 0.0000208 870.00 4.09 -0.00470 0 - prl 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5640.64 0.23900 12.8040 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - ta 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5896.70 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4799.14 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6000.79 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01440 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.53 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - nta 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6163.41 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4818.89 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5865.70 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4122.08 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00640 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.04 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00370 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.47 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00370 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4360.72 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00640 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4368.91 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00450 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.37 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00630 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12550.93 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01430 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14286.40 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01430 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71399.94 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00940 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.30 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01090 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.30 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01090 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.42 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.77 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.63 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00480 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.71 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00470 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4272.00 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00440 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3792.04 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00220 0 - q 1 1 1.0000 10 2.0000 0 - -910.65 0.04143 2.2690 - 0.0928 -0.000000642 -714.9 -0.7161 - 0.0000000 584.00 8.96 -0.01530 1 847 0.00535 0.1267 - trd 1 1 1.0000 10 2.0000 0 - -907.01 0.04420 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02910 0 - crst 1 1 1.0000 10 2.0000 0 - -904.17 0.05096 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02720 0 - coe 1 1 1.0000 10 2.0000 0 - -907.00 0.03970 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00430 0 - stv 1 1 1.0000 10 2.0000 0 - -876.77 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00150 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.85 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00890 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2092.02 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00890 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.30 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00890 0 - macf 1 5 1.0000 3 2.0000 10 4.0000 0 - -2246.34 0.08000 3.6140 - 0.2000 0.000006252 -2996.4 -0.8884 - 0.0000193 2120.00 4.00 -0.00170 0 - mscf 2 5 2.0000 1 1.0000 10 4.0000 0 - -2061.50 0.08750 3.6490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1850.00 4.00 -0.00170 0 - fscf 2 4 2.0000 1 1.0000 10 4.0000 0 - -1402.50 0.14340 3.9140 - 0.1811 0.000018526 -2767.2 -0.5271 - 0.0000201 1850.00 4.00 -0.00170 0 - nacf 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -1965.62 0.11000 3.6310 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000210 1850.00 4.60 -0.00250 0 - cacf 1 7 1.0000 3 2.0000 10 4.0000 0 - -2325.60 0.08760 3.9760 - 0.1919 0.000009563 -3211.3 -0.6402 - 0.0000193 1900.00 4.00 -0.00210 0 - manal 1 5 3.0000 3 6.0000 10 12.0000 0 - -6796.63 0.25000 11.1660 - 0.6000 0.000018756 -8989.2 -2.6652 - 0.0000193 1840.00 4.00 -0.00220 0 - nanal 2 8 1.0000 5 2.0000 3 5.0000 1 1.0000 10 12.0000 0 - -6610.27 0.28000 11.3220 - 0.6727 0.000000106 -5992.8 -4.5399 - 0.0000201 1840.00 4.00 -0.00220 0 - msnal 1 5 6.0000 1 3.0000 10 12.0000 0 - -6172.38 0.27250 11.0610 - 0.6399 0.000008070 -4231.2 -4.4877 - 0.0000210 1850.00 4.00 -0.00220 0 - fsnal 1 4 6.0000 1 3.0000 10 12.0000 0 - -4146.00 0.44020 11.8560 - 0.5433 0.000055578 -8301.6 -1.5813 - 0.0000210 1850.00 4.00 -0.00220 0 - canal 1 7 1.0000 5 2.0000 3 6.0000 10 12.0000 0 - -6840.00 0.25760 11.1590 - 0.5919 0.000022067 -9204.1 -2.4170 - 0.0000193 1770.00 4.00 -0.00220 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13407.31 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00890 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2123.13 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00390 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.40 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01270 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.62 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000182 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.26 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00480 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.50 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00480 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10544.82 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.37 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00480 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.11 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01040 0 - lime 1 7 1.0000 10 1.0000 0 - -634.57 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00340 0 - ru 1 2 1.0000 10 2.0000 0 - -943.77 0.05060 1.8820 - 0.0809 0.000001658 -1243.9 -0.2111 - 0.0000224 2220.00 4.24 -0.00190 0 - per 1 5 1.0000 10 1.0000 0 - -601.60 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00240 0 - fper 1 4 1.0000 10 1.0000 0 - -262.15 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00320 0 - wu 1 4 1.0000 10 1.0000 0 - -262.44 0.06300 1.2060 - 0.0674 0.000003758 315.7 -0.3817 - 0.0000322 1520.00 4.00 -0.00320 0 - mang 1 6 1.0000 10 1.0000 0 - -385.58 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00270 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.19 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00170 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1468.45 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - hem 2 4 2.0000 10 3.0000 0 - -825.43 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00180 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1128.17 0.08300 2.8980 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2450.00 3.60 -0.00150 0 - bix 2 6 2.0000 10 3.0000 0 - -959.00 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00180 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.47 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00200 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.38 0.10650 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00490 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.98 0.07460 3.0860 - 0.1361 0.000001656 -2533.0 -0.2839 - 0.0000215 1700.00 8.30 -0.00490 2 8.31 0.0000 8.30 0.0000 1 0.50 - ilm 1 4 1.0000 2 1.0000 10 3.0000 0 - -1232.29 0.10750 3.1690 - 0.1253 0.000009938 -2458.1 -0.0259 - 0.0000240 1700.00 8.30 -0.00490 2 7.06 0.0000 7.05 0.0000 1 0.50 - bdy 1 16 1.0000 10 2.0000 0 - -1100.31 0.05040 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyT 1 16 1.0000 10 2.0000 0 - -1096.01 0.05340 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyC 1 16 1.0000 10 2.0000 0 - -1085.95 0.05720 2.4950 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - ten 1 18 1.0000 10 1.0000 0 - -156.10 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00200 0 - cup 1 18 2.0000 10 1.0000 0 - -170.60 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00430 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2300.08 0.08063 3.9780 - 0.2005 0.000006252 -2996.4 -0.8884 - 0.0000193 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1949.49 0.11390 4.0750 - 0.1849 0.000014170 -3674.8 -0.4040 - 0.0000206 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - mt 2 4 3.0000 10 4.0000 0 - -1114.22 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00220 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.21 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00220 1 665 0.01700 0.0000 - qnd 2 5 2.0000 2 1.0000 10 4.0000 0 - -2157.83 0.11170 4.5290 - 0.1617 0.000032860 -2382.2 -0.2786 - 0.0000263 1750.00 3.50 -0.00200 0 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1495.67 0.17100 4.6820 - 0.1295 0.000048696 -3739.0 0.6902 - 0.0000386 1470.00 4.00 -0.00272 2 1.00 0.0000 0.90 0.0000 1 0.50 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1764.17 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000260 1922.00 4.04 -0.00210 0 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.63 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01550 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.74 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00180 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.68 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00160 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.74 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00550 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.64 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00960 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.88 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00530 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.14 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00340 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.28 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00410 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.20 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00400 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.31 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00430 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.50 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02940 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.30 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02100 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.64 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00290 0 - trot 1 4 1.0000 17 1.0000 0 - -99.03 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.77 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.17 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00630 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -96.02 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00630 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.40 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00770 0 - iron 1 4 1.0000 0 - -0.00 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00310 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.00 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00220 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - 0.00 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00260 0 - gph 1 12 1.0000 0 - 0.00 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.89 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.00 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04800 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.81 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.51 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.53 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.81 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.00 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.00 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.54 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.30 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.41 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08300 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.99 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07200 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.20 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02780 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.33 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02780 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1632.15 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - eskL 1 19 2.0000 10 3.0000 0 - -1062.19 0.06330 3.7090 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - hemL 2 4 2.0000 10 3.0000 0 - -875.14 -0.03320 3.2208 - 0.2290 0.000000000 0.0 0.0000 - 0.0001953 230.00 4.00 -0.01740 -0.04600 0 - qL 1 1 1.0000 10 2.0000 0 - -921.01 0.01640 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -281.64 0.06660 1.3355 - 0.0650 0.000000000 0.0 0.0000 - 0.0006260 42.28 4.00 -0.09460 -0.01060 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.20 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02780 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1462.82 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03590 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.55 0.02250 3.9850 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 325.00 9.38 -0.03080 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.28 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03300 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.77 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03230 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.50 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02890 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.95 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03040 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.38 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03930 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3925.42 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08150 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2117.03 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02950 -0.00800 0 - lcL 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3068.53 0.10200 8.5900 - 0.2870 0.000000000 0.0 0.0000 - 0.0000670 175.00 7.00 -0.03940 -0.00000 0 - ruL 1 2 1.0000 10 2.0000 0 - -948.48 0.00100 1.7032 - 0.1118 0.000000000 0.0 0.0000 - 0.0002901 149.00 8.00 -0.03400 -0.03500 0 - bdyL 1 16 1.0000 10 2.0000 0 - -1031.87 0.04890 1.8300 - 0.0900 0.000000000 0.0 0.0000 - 0.0002000 149.00 8.00 -0.03400 -0.03000 0 - H+ 1 11 1.0000 14 -1.0000 0 - 0.00 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.08 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.02 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.30 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.17 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.30 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.96 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.42 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.23 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.23 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.85 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.78 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.62 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.13 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.03 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.88 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.06 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.28 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.08 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.48 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.34 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - -887.76 0.04635 1.8320 - 0.0000 0.000177500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0283 - HS- 1 11 1.0000 17 1.0000 14 1.0000 0 - -16.11 0.06820 2.0650 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0920 - HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 - -626.22 0.13975 3.3300 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0058 - SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 - -909.60 0.01883 1.3880 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.2680 - HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 - -889.10 0.12552 3.5200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0220 diff --git a/python/database_Igneous_H2018/tc-ig50NCKFMASHTOCr.txt b/python/database_Igneous_H2018/tc-ig50NCKFMASHTOCr.txt deleted file mode 100755 index 7be5b7f4..00000000 --- a/python/database_Igneous_H2018/tc-ig50NCKFMASHTOCr.txt +++ /dev/null @@ -1,2301 +0,0 @@ -header -% ==================================================================== -% IGNEOUS SET in NCKFMASHTOCr -% -% checked and uploaded 13-12-2019 by ecrg -% (see 0_version_notes.txt) -% -% use with tc-ds633.txt -% tc350 and upwards -% -% File history: -% - first provided as tc-KNCFMASTOCr.txt via -% Tim Holland's website, June 2018 -% - updated Apr2019 to correct minor inconsistencies -% between system files -% - reformatted Dec 2019 by ecrg: -% - tc350-compatibility -% - Cbar1 and Ibar plag are now named plc, pli, for -% consistency among files; users can use samecoding -% script to rename preferred one as pl. -% -% phases: liq fl pli plc ol ksp mu bi g ep cd opx cpx spn hb ilm -% ==================================================================== -header - -liq 12 1 - -verbatim -% ================================================================= -% Silicate melt (hydrous): KNCFMASHTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. -% Journal of Petrology 59, 881-900. DOI: 10.1093/petrology/egy048. -% -% E-m Formula Mixing sites -% M F A V -% Al Ca Mg_4 Fe_4 AlSi_2 AlSi Si Si_2 Si_4 Cr Ti Fe3 CaAl_2Si Na K v_2 H_2 -% q4L Si4O8 0 0 0 0 1 0 0 0 0 1 0 -% sl1L Al2SiO5 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 -% wo1L CaSiO3 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 -% fo2L Mg4Si2O8 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 -% fa2L Fe4Si2O8 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 -% jdL NaAlSi2O6 1 0 0 0 0 0 0 0 0 1 0 1 0 -% hmL FeO1.5 0 0 0 0 0 0 0 1 0 1 0 -% ekL CrO1.5 0 0 0 0 0 1 0 0 0 1 0 -% tiL TiO2 0 0 0 0 0 0 1 0 0 1 0 -% kjL KAlSi2O6 1 0 0 0 0 0 0 0 0 0 1 1 0 -% ctL CaAl2SiO6 0 0 0 0 0 0 0 0 1 1 0 - modifies speciation -% h2o1L H2O 0 1 -% -% wo -> CaSiO3 / denom -% sl -> Al2SiO5 / denom -% fo -> Mg2SiO4 / denom -% fa -> Fe2SiO4 / denom -% jd -> NaAlSi2O6 / denom -% hm -> Fe2O3 / denom -% ek -> Cr2O3 / denom -% ti -> TiO2 / denom -% kj -> KAlSi2O6 / denom -% h2o -> H2O / denom -% yctL -> CaAl2SiO6 / (denom + CaAl2SiO6) - speciation variable -% -% where denom = Si4O8 + Al2SiO5 + CaSiO3 + Mg4Si2O8 + Fe4Si2O8 + -% NaAlSi2O6 + FeO1.5 + CrO1.5 + TiO2 + KAlSi2O6 + H2O -% (defined on dataset end-members) -% -------------------------------------------------- -verbatim - - wo(L) 0.2 - sl(L) 0.2 - fo(L) 0.1 - fa(L) 0.1 - jd(L) 0.05 - hm(L) 0.001 - ek(L) 0.001 - ti(L) 0.001 - kj(L) 0.001 - yct(L) 0.001 isQ % isQ = this is an order variable - h2o(L) 0.001 - - -%------------------------------------------------------------------- - -p(q4L) 2 1 1 10 -1 wo -1 sl -1 jd -1 fa -1 fo -1 hm -1 ek -1 ti -1 kj -1 h2o - 2 0 1 1/4 yct 4 10 -3 ek -3 fa -3 fo -3 hm -3 jd -3 kj -3 sl -3 ti -3 wo -3 h2o -p(sl1L) 3 1 0 1 1 sl - 2 0 1 3/4 yct 0 1 1 sl - 1 0 1 -1 yct -p(wo1L) 3 1 0 1 1 wo - 2 0 1 3/4 yct 0 1 1 wo - 1 0 1 -1 yct -p(fo2L) 2 1 0 1 1 fo - 2 0 1 3/4 yct 0 1 1 fo -p(fa2L) 2 1 0 1 1 fa - 2 0 1 3/4 yct 0 1 1 fa -p(jdL) 2 1 0 1 1 jd - 2 0 1 3/4 yct 0 1 1 jd -p(hmL) 2 1 0 1 1 hm - 2 0 1 3/4 yct 0 1 1 hm -p(ekL) 2 1 0 1 1 ek - 2 0 1 3/4 yct 0 1 1 ek -p(tiL) 2 1 0 1 1 ti - 2 0 1 3/4 yct 0 1 1 ti -p(kjL) 2 1 0 1 1 kj - 2 0 1 3/4 yct 0 1 1 kj -p(ctL) 1 1 0 1 1 yct -p(h2o1L) 2 1 0 1 1 h2o - 2 0 1 3/4 yct 0 1 1 h2o - -% -------------------------------------------------- - asf - - W(q4L,sl1L) 9.5 0 -0.10 - W(q4L,wo1L) -10.3 0 0 - W(q4L,fo2L) -26.5 0 -3.12 - W(q4L,fa2L) -12.0 0 -0.55 - W(q4L,jdL) -15.1 0 -0.13 - W(q4L,hmL) 20 0 0 - W(q4L,ekL) 0 0 0 - W(q4L,tiL) 24.6 0 0 - W(q4L,kjL) -17.8 0 -0.05 - W(q4L,ctL) -14.6 0 0 - W(q4L,h2o1L) 17.8 0 -0.61 - - W(sl1L,wo1L) -26.5 0 0.85 - W(sl1L,fo2L) 2.2 0 0 - W(sl1L,fa2L) 2.5 0 0 - W(sl1L,jdL) 16.8 0 0 - W(sl1L,hmL) -5 0 0 - W(sl1L,ekL) 0 0 0 - W(sl1L,tiL) 15.2 0 -0.04 - W(sl1L,kjL) 7.0 0 0 - W(sl1L,ctL) 4.0 0 0 - W(sl1L,h2o1L) 23.7 0 -0.94 - - W(wo1L,fo2L) 25.5 0 0.11 - W(wo1L,fa2L) 14.0 0 0 - W(wo1L,jdL) -1.2 0 0 - W(wo1L,hmL) 0 0 0 - W(wo1L,ekL) 0 0 0 - W(wo1L,tiL) 18.0 0 0 - W(wo1L,kjL) -1.1 0 0 - W(wo1L,ctL) 9.5 0 0 - W(wo1L,h2o1L) 40.3 0 -0.86 - - W(fo2L,fa2L) 18.0 0 0 - W(fo2L,jdL) 1.5 0 0 - W(fo2L,hmL) 0 0 0 - W(fo2L,ekL) 0 0 0 - W(fo2L,tiL) 7.5 0 0 - W(fo2L,kjL) 3.0 0 0 - W(fo2L,ctL) -5.6 0 0 - W(fo2L,h2o1L) 9.4 0 -1.58 - - W(fa2L,jdL) 7.5 0 -0.05 - W(fa2L,hmL) -30 0 0 - W(fa2L,ekL) 0 0 0 - W(fa2L,tiL) 6.7 0 0 - W(fa2L,kjL) 10.0 0 0 - W(fa2L,ctL) -6.5 0 0 - W(fa2L,h2o1L) 9.2 0 -1.58 - - W(jdL,hmL) 10 0 0 - W(jdL,ekL) 0 0 0 - W(jdL,tiL) 16.5 0 0.14 - W(jdL,kjL) -5.9 0 0 - W(jdL,ctL) 7.6 0 0 - W(jdL,h2o1L) -8.3 0 -0.06 - - W(hmL,ekL) 0 0 0 - W(hmL,tiL) 0 0 0 - W(hmL,kjL) 10 0 0 - W(hmL,ctL) 0 0 0 - W(hmL,h2o1L) 60.0 0 -0.66 - - W(ekL,tiL) 0 0 0 - W(ekL,kjL) 0 0 0 - W(ekL,ctL) 0 0 0 - W(ekL,h2o1L) 30.0 0 -0.66 - - W(tiL,kjL) 9.0 0 0 - W(tiL,ctL) 0 0 0 - W(tiL,h2o1L) 30.0 0 -0.60 - - W(kjL,ctL) -5.6 0 0 - W(kjL,h2o1L) -0.1 0 0.22 - - W(ctL,h2o1L) 17.3 0 0.05 - -q4L 100 0 0 -sl1L 120 0 0 -wo1L 140 0 0 -fo2L 240 0 0 -fa2L 100 0 0 -jdL 120 0 0 -hmL 100 0 0 -ekL 100 0 0 -tiL 100 0 0 -kjL 100 0 0 -ctL 100 0 0 -h2o1L 100 0 0 - -% -------------------------------------------------- - 18 -% macroscopic terms - pq 2 1 1 10 -1 wo -1 sl -1 jd -1 fa -1 fo -1 hm -1 ek -1 ti -1 kj -1 h2o - 2 0 1 1/4 yct 4 10 -3 ek -3 fa -3 fo -3 hm -3 jd -3 kj -3 sl -3 ti -3 wo -3 h2o - psl 3 1 0 1 1 sl - 2 0 1 3/4 yct 0 1 1 sl - 1 0 1 -1 yct - pwo 3 1 0 1 1 wo - 2 0 1 3/4 yct 0 1 1 wo - 1 0 1 -1 yct - pjd 2 1 0 1 1 jd - 2 0 1 3/4 yct 0 1 1 jd - phm 2 1 0 1 1 hm - 2 0 1 3/4 yct 0 1 1 hm - pek 2 1 0 1 1 ek - 2 0 1 3/4 yct 0 1 1 ek - pti 2 1 0 1 1 ti - 2 0 1 3/4 yct 0 1 1 ti - pkj 2 1 0 1 1 kj - 2 0 1 3/4 yct 0 1 1 kj - pct 1 1 0 1 1 yct - pol 2 1 0 2 1 fo 1 fa % prop 'ol' = fo + fa - 2 0 1 3/4 yct 0 2 1 fo 1 fa - - sumT 2 1 1 1 -1 h2o - 2 0 1 -3/4 yct 0 1 1 h2o - -% microscopic terms - mgM 1 1 0 1 4 fo - feM 1 1 0 1 4 fa - CaM 1 1 0 1 1 wo - AlM 1 1 0 1 1 sl - - sumM 1 1 0 4 4 fo 4 fa 1 sl 1 wo - - xh 1 1 0 1 1 h2o - xv 1 1 1 1 -1 h2o - - -% -------------------------------------------------- -% ideal mixing activities - - q4L 1 3 xv 2 sumT -1 pq 1 - make 1 qL 4 - delG(mod) 0.22 0 -0.059 - - sl1L 1 5 xv 2 sumT -1 psl 1 AlM 1 sumM -1 - make 1 silL 1 - delG(mod) 6.20 0 -0.318 - - wo1L 1 5 xv 2 sumT -1 pwo 1 CaM 1 sumM -1 - make 1 woL 1 - delG(mod) -0.45 0 -0.114 - - fo2L 1 5 xv 2 sumT -1 pol 1 mgM 4 sumM -4 - make 1 foL 2 - delG(mod) 8.67 0 -0.131 - - fa2L 1 5 xv 2 sumT -1 pol 1 feM 4 sumM -4 - make 1 faL 2 - delG(mod) 13.70 0 -0.055 - - jdL 1 3 xv 2 sumT -1 pjd 1 - make 2 abL 1 qL -1 - delG(make) 12.19 0 -0.089 - - hmL 1 3 xv 2 sumT -1 phm 1 - make 1 hemL 1/2 - delG(mod) 3.30 0 -0.032 - - ekL 1 3 xv 2 sumT -1 pek 1 - make 1 eskL 1/2 - delG(mod) 24.85 0 0.245 - - tiL 1 3 xv 2 sumT -1 pti 1 - make 1 ruL 1 - delG(mod) 5.58 0 -0.489 - - kjL 1 3 xv 2 sumT -1 pkj 1 - make 2 kspL 1 qL -1 - delG(make) 11.98 0 -0.210 - - ctL 1 3 xv 2 sumT -1 pct 1 - make 3 woL 1 silL 1 qL -1 - delG(make) -108.3 0.055 0.053 - - h2o1L 1 1 xh 2 - make 1 h2oL 1 - delG(mod) 3.20 -0.0039 0.00087 - - -% ==================================================================== - -fl 11 1 - -verbatim -% ================================================================= -% Aqueous fluid: KNCFMASTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology 59, 881-900. -% -% All end-members except H2O mix together on one "site" as simple -% molecular mixing units. H2O occupies a second mixing unit with -% its entropic contribution doubled. -% -% Compositional variables simply represent the proportions of -% corresponding mixing units. -% -% End-members other than H2O are constructed by modifying the -% properties of "melt end-members". However the model does not allow -% for complete solution between silicate melt and aqueous fluid. -% -------------------------------------------------- -verbatim - - wo(fl) 0.002 - sl(fl) 0.002 - fo(fl) 0.002 - fa(fl) 0.002 - jd(fl) 0.002 - hm(fl) 0.001 - ek(fl) 0.001 - ti(fl) 0.001 - kj(fl) 0.002 - h2o(fl) 0.95 - -%------------------------------------------------------------------- - -p(qfL) 1 1 1 10 -1 wo -1 sl -1 fo -1 fa -1 jd -1 hm -1 ek -1 ti -1 kj -1 h2o -p(slfL) 1 1 0 1 1 sl -p(wofL) 1 1 0 1 1 wo -p(fofL) 1 1 0 1 1 fo -p(fafL) 1 1 0 1 1 fa -p(jdfL) 1 1 0 1 1 jd -p(hmfL) 1 1 0 1 1 hm -p(ekfL) 1 1 0 1 1 ek -p(tifL) 1 1 0 1 1 ti -p(kjfL) 1 1 0 1 1 kj -p(H2O) 1 1 0 1 1 h2o - -% -------------------------------------------------- - sf - - W(qfL,slfL) 0 0 0 - W(qfL,wofL) 0 0 0 - W(qfL,fofL) 0 0 0 - W(qfL,fafL) 0 0 0 - W(qfL,jdfL) 0 0 0 - W(qfL,hmfL) 0 0 0 - W(qfL,ekfL) 0 0 0 - W(qfL,tifL) 0 0 0 - W(qfL,kjfL) 0 0 0 - W(qfL,H2O) 59.0 0 -0.82 - - W(slfL,wofL) 0 0 0 - W(slfL,fofL) 0 0 0 - W(slfL,fafL) 0 0 0 - W(slfL,jdfL) 0 0 0 - W(slfL,hmfL) 0 0 0 - W(slfL,ekfL) 0 0 0 - W(slfL,tifL) 0 0 0 - W(slfL,kjfL) 0 0 0 - W(slfL,H2O) 57.6 0 -0.80 - - W(wofL,fofL) 0 0 0 - W(wofL,fafL) 0 0 0 - W(wofL,jdfL) 0 0 0 - W(wofL,hmfL) 0 0 0 - W(wofL,ekfL) 0 0 0 - W(wofL,tifL) 0 0 0 - W(wofL,kjfL) 0 0 0 - W(wofL,H2O) 72.2 0 -0.67 - - W(fofL,fafL) 0 0 0 - W(fofL,jdfL) 0 0 0 - W(fofL,hmfL) 0 0 0 - W(fofL,ekfL) 0 0 0 - W(fofL,tifL) 0 0 0 - W(fofL,kjfL) 0 0 0 - W(fofL,H2O) 71.7 0 -1.10 - - W(fafL,jdfL) 0 0 0 - W(fafL,hmfL) 0 0 0 - W(fafL,ekfL) 0 0 0 - W(fafL,tifL) 0 0 0 - W(fafL,kjfL) 0 0 0 - W(fafL,H2O) 71.7 0 -1.10 - - W(jdfL,hmfL) 0 0 0 - W(jdfL,ekfL) 0 0 0 - W(jdfL,tifL) 0 0 0 - W(jdfL,kjfL) 0 0 0 - W(jdfL,H2O) 57.0 0 -0.79 - - W(hmfL,ekfL) 0 0 0 - W(hmfL,tifL) 0 0 0 - W(hmfL,kjfL) 0 0 0 - W(hmfL,H2O) 73.0 0 -0.66 - - W(ekfL,tifL) 0 0 0 - W(ekfL,kjfL) 0 0 0 - W(ekfL,H2O) 73.0 0 -0.66 - - W(tifL,kjfL) 0 0 0 - W(tifL,H2O) 75.0 0 -0.67 - - W(kjfL,H2O) 44.9 0 -1.19 - -% -------------------------------------------------- - 12 - - pq 1 1 1 10 -1 wo -1 sl -1 fo -1 fa -1 jd -1 hm -1 ek -1 ti -1 kj -1 h2o - - psl 1 1 0 1 1 sl - - pwo 1 1 0 1 1 wo - - pfo 1 1 0 1 1 fo - - pfa 1 1 0 1 1 fa - - pjd 1 1 0 1 1 jd - - phm 1 1 0 1 1 hm - - pek 1 1 0 1 1 ek - - pti 1 1 0 1 1 ti - - pkj 1 1 0 1 1 kj - - ph2o 1 1 0 1 1 h2o - - fac 1 1 1 1 -1 h2o - -% -------------------------------------------------- -% ideal mixing activities - - qfL 1 2 fac 1 pq 1 - make 1 qL 4 - delG(make) 2.10 0 -0.051 - - slfL 1 2 fac 1 psl 1 - make 1 silL 1 - delG(make) 6.72 0 -0.313 - - wofL 1 2 fac 1 pwo 1 - make 1 woL 1 - delG(make) 0.22 0 -0.120 - - fofL 1 2 fac 1 pfo 1 - make 1 foL 2 - delG(make) 8.59 0 -0.136 - - fafL 1 2 fac 1 pfa 1 - make 1 faL 2 - delG(make) 13.56 0 -0.052 - - jdfL 1 2 fac 1 pjd 1 - make 2 abL 1 qL -1 - delG(make) 12.32 0 -0.099 - - hmfL 1 2 fac 1 phm 1 - make 1 hemL 1/2 - delG(make) 4.05 0 -0.077 - - ekfL 1 2 fac 1 pek 1 - make 1 eskL 1/2 - delG(make) 24.75 0 0.245 - - tifL 1 2 fac 1 pti 1 - make 1 ruL 1 - delG(make) 5.60 0 -0.489 - - kjfL 1 2 fac 1 pkj 1 - make 2 kspL 1 qL -1 - delG(make) 12.88 0 -0.227 - - H2O 1 1 ph2o 2 - - -% ==================================================================== - -pli 3 1 - -verbatim -% ================================================================= -% ternary plagioclase: Ibar1 ASF - -% Holland, TJB & Powell, R (2003) Activity-composition relations for phases in -% petrological calculations: an asymmetric multicomponent formulation. Contributions -% to Mineralogy and Petrology, 145, 492-501. -% -% E-m Formula Mixing site -% K Na Ca -% san KAlSi3O8 1 0 0 -% abhI NaAlSi3O8 0 1 0 -% an CaAl2Si2O8 0 0 1 -% -% ca -> xCa -% k -> xK -% -------------------------------------------------- -verbatim - - ca(pli) 0.8 - k(pli) 0.03 - -% -------------------------------------------------- - - p(abhI) 1 1 1 2 -1 k -1 ca - p(an) 1 1 0 1 1 ca - p(san) 1 1 0 1 1 k - -% -------------------------------------------------- - - asf - W(abhI,an) 15 0 0 - W(abhI,san) 25.1 -0.0108 0.338 - W(an,san) 40 0 0 - - abhI 0.643 0 0 - an 1.0 0 0 - san 1.0 0 0 - -% -------------------------------------------------- - - 3 - xK 1 1 0 1 1 k - xNa 1 1 1 2 -1 k -1 ca - xCa 1 1 0 1 1 ca -% -------------------------------------------------- - - abhI 1 1 xNa 1 - make 1 abh 1 - delG(tran) 0.57 -0.00412 0 - - an 1 1 xCa 1 - % make 1 equilibrium an 1 - - san 1 1 xK 1 - % make 1 equilibrium san 1 - - -% ==================================================================== - -plc 3 1 - -verbatim -% ================================================================= -% ternary plagioclase: Cbar1 ASF -% -% Holland, TJB & Powell, R (2003) Activity-composition relations for phases in -% petrological calculations: an asymmetric multicomponent formulation. Contributions -% to Mineralogy and Petrology, 145, 492-501. -% -% E-m Formula Mixing site -% K Na Ca -% san KAlSi3O8 1 0 0 -% abh NaAlSi3O8 0 1 0 -% anC CaAl2Si2O8 0 0 1 -% -% ca -> xCa -% k -> xK -% -------------------------------------------------- -verbatim - - ca(plc) 0.2 - k(plc) 0.03 - -% -------------------------------------------------- - - p(abh) 1 1 1 2 -1 k -1 ca - p(anC) 1 1 0 1 1 ca - p(san) 1 1 0 1 1 k - -% -------------------------------------------------- - - asf - W(abh,anC) 3.1 0 0 - W(abh,san) 25.1 -0.0108 0.338 - W(anC,san) 40 0 0 - - abh 0.643 0 0 - anC 1.0 0 0 - san 1.0 0 0 - -% -------------------------------------------------- - - 3 - x(K) 1 1 0 1 1 k - x(Na) 1 1 1 2 -1 k -1 ca - x(Ca) 1 1 0 1 1 ca -% -------------------------------------------------- - - abh 1 1 x(Na) 1 - - anC 1 1 x(Ca) 1 - make 1 equilibrium an 1 - delG(tran) 7.03 -0.00466 0 - - san 1 1 x(K) 1 - - - -% ================================================================================== - -ol 4 1 - -verbatim -% ================================================================= -% olivine: CFMS -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% E-m Formula Mixing sites -% M1 M2 -% Mg Fe Mg Fe Ca -% mont CaMgSiO4 1 0 0 0 1 -% fa Fe2SiO4 0 1 0 1 0 -% fo Mg2SiO4 1 0 1 0 0 -% cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate -% -% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) -% c -> xCaM2 -% Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable -% -% -------------------------------------------------- -verbatim - - x(ol) 0.1 - c(ol) 0.002 - Q(ol) 0.01 -% ------------------------------------------------- - -p(mont) 1 1 0 1 1 c - -p(fa) 1 1 0 2 -1 Q 1 x - -p(fo) 2 1 1 3 -1 c -1 Q -1 x - 2 0 1 1 c 0 1 1 x - -p(cfm) 2 1 0 1 2 Q - 2 0 1 -1 c 0 1 1 x -% ------------------------------------------------- -sf -W(mont,fa) 24 0 0 -W(mont,fo) 38 0 0 -W(mont,cfm) 24 0 0 -W(fa,fo) 9 0 0 -W(fa,cfm) 4.5 0 0 -W(fo,cfm) 4.5 0 0 - -% ------------------------------------------------- -5 - -xMgM1 1 1 1 2 1 Q -1 x - -xFeM1 1 1 0 2 -1 Q 1 x - -xMgM2 2 1 1 3 -1 c -1 Q -1 x - 2 0 1 1 c 0 1 1 x - -xFeM2 2 1 0 2 1 Q 1 x - 2 0 1 -1 c 0 1 1 x - -xCaM2 1 1 0 1 1 c -% ------------------------------------------------- - -mont 1 2 xMgM1 1 xCaM2 1 - check 0 1 0 - -fa 1 2 xFeM1 1 xFeM2 1 - check 1 0 0 - -fo 1 2 xMgM1 1 xMgM2 1 - check 0 0 0 - -cfm 1 2 xMgM1 1 xFeM2 1 - check 1/2 0 1/2 - make 2 fa 1/2 fo 1/2 - delG(od) 0 0 0 - - - -% ==================================================================== - -ksp 3 1 - -verbatim -% ================================================================= -% ternary ksp (Cbar1 ASF): NCKAS -% -% Holland, TJB & Powell, R (2003) Activity-composition relations for phases in -% petrological calculations: an asymmetric multicomponent formulation. Contributions -% to Mineralogy and Petrology, 145, 492-501. -% -% coded by axe attack on 14 August 2013 -% -% E-m Formula Mixing site -% K Na Ca -% san KAlSi3O8 1 0 0 -% abh NaAlSi3O8 0 1 0 -% anC CaAl2Si2O8 0 0 1 -% -% na -> xNa -% ca -> xCa -% -------------------------------------------------- -verbatim - - na(ksp) 0.1 - ca(ksp) 0.004 -% ------------------------------------------------- - -p(san) 1 1 1 2 -1 ca -1 na - -p(abh) 1 1 0 1 1 na - -p(anC) 1 1 0 1 1 ca -% ------------------------------------------------- -asf -W(san,abh) 25.1 -0.0108 0.338 -W(san,anC) 40 0 0 -W(abh,anC) 3.1 0 0 - -a(san) 1 0 0 -a(abh) 0.643 0 0 -a(anC) 1 0 0 -% ------------------------------------------------- -3 - -xK 1 1 1 2 -1 ca -1 na - -xNa 1 1 0 1 1 na - -xCa 1 1 0 1 1 ca -% ------------------------------------------------- - -san 1 1 xK 1 - check 0 0 - -abh 1 1 xNa 1 - check 1 0 - -anC 1 1 xCa 1 - check 0 1 - make 1 equilibrium an 1 - delG(tran) 7.03 -0.00466 0 - - - -% ==================================================================== - -mu 6 1 - -verbatim -% ================================================================= -% muscovite: NCKFMASHO -% -% White, RW, Powell, R, Holland, TJB, Johnson, TE & -% Green, ECR (2014). New mineral activity-composition relations -% for thermodynamic calculations in metapelitic systems. -% Journal of Metamorphic Geology, 32, 261-286. -% -% coded by axe attack on 14 August 2013 -% -% -% E-m Formula Mixing sites -% A M2A M2B T1 -% K Na Ca Mg Fe Al Al Fe3 Si Al -% mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 -% cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 -% fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 -% pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 -% mam CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 -% fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 -% -% x -> xFeM2A/(xFeM2A + xMgM2A) -% y -> xAlM2A -% f -> xFe3M2B -% n -> xNaA -% c -> xCaA -% -------------------------------------------------- -verbatim - - x(mu) 0.25 - y(mu) 0.6 - f(mu) 0.17 - n(mu) 0.06 - c(mu) 0.004 -% ------------------------------------------------- - -p(mu) 1 1 0 4 -1 c -1 f -1 n 1 y - -p(cel) 2 1 1 2 -1 x -1 y - 2 0 1 1 x 0 1 1 y - -p(fcel) 2 1 0 1 1 x - 2 0 1 -1 x 0 1 1 y - -p(pa) 1 1 0 1 1 n - -p(mam) 1 1 0 1 1 c - -p(fmu) 1 1 0 1 1 f -% ------------------------------------------------- -asf -W(mu,cel) 0 0 0.2 -W(mu,fcel) 0 0 0.2 -W(mu,pa) 10.12 0.0034 0.353 -W(mu,mam) 35 0 0 -W(mu,fmu) 0 0 0 -W(cel,fcel) 0 0 0 -W(cel,pa) 45 0 0.25 -W(cel,mam) 50 0 0 -W(cel,fmu) 0 0 0 -W(fcel,pa) 45 0 0.25 -W(fcel,mam) 50 0 0 -W(fcel,fmu) 0 0 0 -W(pa,mam) 15 0 0 -W(pa,fmu) 30 0 0 -W(mam,fmu) 35 0 0 - -a(mu) 0.63 0 0 -a(cel) 0.63 0 0 -a(fcel) 0.63 0 0 -a(pa) 0.37 0 0 -a(mam) 0.63 0 0 -a(fmu) 0.63 0 0 -% ------------------------------------------------- -10 - -xKA 1 1 1 2 -1 c -1 n - -xNaA 1 1 0 1 1 n - -xCaA 1 1 0 1 1 c - -xMgM2A 2 1 1 2 -1 x -1 y - 2 0 1 1 x 0 1 1 y - -xFeM2A 2 1 0 1 1 x - 2 0 1 -1 x 0 1 1 y - -xAlM2A 1 1 0 1 1 y - -xAlM2B 1 1 1 1 -1 f - -xFe3M2B 1 1 0 1 1 f - -xSiT1 1 1 1 2 -1/2 c -1/2 y - -xAlT1 1 1 0 2 1/2 c 1/2 y -% ------------------------------------------------- - -mu 4 5 xKA 1 xAlM2A 1 xAlM2B 1 xSiT1 1 xAlT1 1 - check 0 1 0 0 0 - -cel 1 4 xKA 1 xMgM2A 1 xAlM2B 1 xSiT1 2 - check 0 0 0 0 0 - -fcel 1 4 xKA 1 xFeM2A 1 xAlM2B 1 xSiT1 2 - check 1 0 0 0 0 - -pa 4 5 xNaA 1 xAlM2A 1 xAlM2B 1 xSiT1 1 xAlT1 1 - check 0 1 0 1 0 - -mam 1 4 xCaA 1 xAlM2A 1 xAlM2B 1 xAlT1 2 - check 0 1 0 0 1 - make 1 ma 1 - delG(mod) 6.5 0 0 - -fmu 4 5 xKA 1 xAlM2A 1 xFe3M2B 1 xSiT1 1 xAlT1 1 - check 0 1 1 0 0 - make 3 andr 1/2 gr -1/2 mu 1 - delG(make) 25 0 0 - - - -% ==================================================================== - -bi 6 1 - -verbatim -% ================================================================= -% biotite: KFMASHTO -% -% Variant on the model of -% White, RW, Powell, R, Holland, TJB, Johnson, TE & -% Green, ECR (2014). New mineral activity-composition relations -% for thermodynamic calculations in metapelitic systems. -% Journal of Metamorphic Geology, 32, 261-286 -% (some changes to W and DQF values). -% -% -% E-m Formula Mixing sites -% M3 M12 T V -% Mg Fe Fe3 Ti Al Mg Fe Si Al OH O -% phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 -% annm KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 -% obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate -% east KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 -% tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 -% fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 -% -% -% x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) -% y -> xAlM3 -% f -> xFe3M3 -% t -> xTiM3 -% Q -> 3 (x - xFeM12) - order variable -% -------------------------------------------------- -verbatim - - x(bi) 0.35 - y(bi) 0.25 - f(bi) 0.04 - t(bi) 0.17 - Q(bi) 0.25 -% ------------------------------------------------- - -p(phl) 4 1 1 5 -1 f -1 t -1 x -1 y -2/3 Q - 2 0 1 1 f 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 1 x 0 1 1 y - -p(annm) 1 1 0 2 -1/3 Q 1 x - -p(obi) 4 1 0 1 1 Q - 2 0 1 -1 f 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 -1 x 0 1 1 y - -p(east) 1 1 0 1 1 y - -p(tbi) 1 1 0 1 1 t - -p(fbi) 1 1 0 1 1 f -% ------------------------------------------------- -sf -W(phl,annm) 12 0 0 -W(phl,obi) 4 0 0 -W(phl,east) 10 0 0 -W(phl,tbi) 30 0 0 -W(phl,fbi) 8 0 0 -W(annm,obi) 8 0 0 -W(annm,east) 5 0 0 % was 15 -W(annm,tbi) 32 0 0 -W(annm,fbi) 13.6 0 0 -W(obi,east) 7 0 0 -W(obi,tbi) 24 0 0 -W(obi,fbi) 5.6 0 0 -W(east,tbi) 40 0 0 -W(east,fbi) 1 0 0 -W(tbi,fbi) 40 0 0 - -% ------------------------------------------------- -11 - -xMgM3 4 1 1 5 -1 f -1 t -1 x -1 y -2/3 Q - 2 0 1 1 f 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 1 x 0 1 1 y - -xFeM3 4 1 0 2 1 x 2/3 Q - 2 0 1 -1 f 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 -1 x 0 1 1 y - -xFe3M3 1 1 0 1 1 f - -xTiM3 1 1 0 1 1 t - -xAlM3 1 1 0 1 1 y - -xMgM12 1 1 1 2 1/3 Q -1 x - -xFeM12 1 1 0 2 -1/3 Q 1 x - -xSiT 1 1 1/2 2 -1/2 f -1/2 y - -xAlT 1 1 1/2 2 1/2 f 1/2 y - -xOHV 1 1 1 1 -1 t - -xOV 1 1 0 1 1 t -% ------------------------------------------------- - -phl 4 5 xMgM3 1 xMgM12 2 xSiT 1 xAlT 1 xOHV 2 - check 0 0 0 0 0 - -annm 4 5 xFeM3 1 xFeM12 2 xSiT 1 xAlT 1 xOHV 2 - check 1 0 0 0 0 - make 1 ann 1 - delG(mod) -6 0 0 % was -3 - -obi 4 5 xFeM3 1 xMgM12 2 xSiT 1 xAlT 1 xOHV 2 - check 1/3 0 0 0 1 - make 2 ann 1/3 phl 2/3 - delG(od) -6.0 0 0 % was -2 - -east 1 4 xAlM3 1 xMgM12 2 xAlT 2 xOHV 2 - check 0 1 0 0 0 - -tbi 4 5 xTiM3 1 xMgM12 2 xSiT 1 xAlT 1 xOV 2 - check 0 0 0 1 0 - make 3 br -1 phl 1 ru 1 - delG(make) 55 0 0 - -fbi 1 4 xFe3M3 1 xMgM12 2 xAlT 2 xOHV 2 - check 0 0 1 0 0 - make 3 andr 1/2 east 1 gr -1/2 - delG(make) -3 0 0 - - - -% ==================================================================== - -g 6 1 - -verbatim -% ================================================================= -% garnet: CFMASTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% E-m Formula Mixing sites -% M1 M2 -% Mg Fe Ca Al Cr Fe3 Mg Ti -% py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 -% alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 -% gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 -% andr Ca3Fe2Si3O12 0 0 3 0 0 2 0 0 -% knom Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 -% tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 -% -% x -> xFeM1/(xFeM1 + xMgM1) -% c -> xCaM1 -% f -> xFe3M2 -% cr -> xCrM2 -% t -> xTiM2 -% -------------------------------------------------- -verbatim - - x(g) 0.3 - c(g) 0.2 - f(g) 0.01 - cr(g) 0.01 - t(g) 0.001 -% ------------------------------------------------- - -p(py) 2 1 1 4 -1 c -1 cr -1 x -4 t - 2 0 1 1 c 0 1 1 x - -p(alm) 2 1 0 1 1 x - 2 0 1 -1 c 0 1 1 x - -p(gr) 1 1 0 2 1 c -1 f - -p(andr) 1 1 0 1 1 f - -p(knom) 1 1 0 1 1 cr - -p(tig) 1 1 0 1 4 t -% ------------------------------------------------- -asf -W(py,alm) 4 0 0.1 -W(py,gr) 45.4 -0.010 0.04 -W(py,andr) 107 -0.010 -0.036 -W(py,knom) 2.0 0 0 -W(py,tig) 0 0 0 - -W(alm,gr) 17.0 -0.010 0.1 -W(alm,andr) 65 -0.010 0.039 -W(alm,knom) 6 0 0.01 -W(alm,tig) 0 0 0 - -W(gr,andr) 2 0 0 -W(gr,knom) 1 -0.010 0.180 -W(gr,tig) 0 0 0 - -W(andr,knom) 63 -0.010 0.10 -W(andr,tig) 0 0 0 - -W(knom,tig) 0 0 0 - -py 1 0 0 -alm 1 0 0 -gr 2.5 0 0 -andr 2.5 0 0 -knom 1 0 0 -tig 1 0 0 - -% ------------------------------------------------- -8 - -xMgM1 2 1 1 2 -1 c -1 x - 2 0 1 1 c 0 1 1 x - -xFeM1 2 1 0 1 1 x - 2 0 1 -1 c 0 1 1 x - -xCaM1 1 1 0 1 1 c - -xAlM2 1 1 1 3 -1 cr -1 f -2 t - -xCrM2 1 1 0 1 1 cr - -xFe3M2 1 1 0 1 1 f - -xMgM2 1 1 0 1 1 t - -xTiM2 1 1 0 1 1 t -% ------------------------------------------------- - -py 1 2 xMgM1 3 xAlM2 2 - check 0 0 0 0 0 - -alm 1 2 xFeM1 3 xAlM2 2 - check 1 0 0 0 0 - -gr 1 2 xCaM1 3 xAlM2 2 - check 0 1 0 0 0 - -andr 1 2 xCaM1 3 xFe3M2 2 - check 0 1 1 0 0 - -knom 1 2 xMgM1 3 xCrM2 2 - check 0 0 0 1 0 - make 1 knor 1 - delG(mod) 18.2 0 0 - -tig 8 4 xMgM1 3 xAlM2 1 xMgM2 1/2 xTiM2 1/2 - check 0 0 0 0 1/4 - make 4 py 1 per 1/2 ru 1/2 cor -1/2 - delG(make) 46.7 -0.0173 0 % config S - -% ======================================================================================== - -ep 3 1 - -verbatim -% ================================================================= -% epidote: CFASHO -% -% Holland, TJB & Powell, R (2011). An improved and -% extended internally consistent thermodynamic dataset -% for phases of petrological interest, involving a -% new equation of state for solids. -% Journal of Metamorphic Geology, 29, 333-383. -% -% E-m Formula Mixing sites -% M1 M3 -% Al Fe3 Al Fe3 -% cz Ca2Al3Si3O12(OH) 1 0 1 0 -% ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member -% fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 -% -% f -> (xFe3M1+xFe3M3)/2 -% Q -> f - xFe3M1 - order variable -% -------------------------------------------------- -verbatim - - f(ep) 0.1 - Q(ep) 0.2 range 0 0.5 - -p(cz) 1 1 1 2 -1 f -1 Q -p(ep) 1 1 0 1 2 Q -p(fep) 1 1 0 2 1 f -1 Q - -sf - W(cz,ep) 1 0 0 - W(cz,fep) 3 0 0 - W(ep,fep) 1 0 0 - - 4 - - xFeM1 1 1 0 2 1 f -1 Q - xAlM1 1 1 1 2 -1 f 1 Q - xFeM3 1 1 0 2 1 f 1 Q - xAlM3 1 1 1 2 -1 f -1 Q - - cz 1 2 xAlM1 1 xAlM3 1 - ep 1 2 xAlM1 1 xFeM3 1 - fep 1 2 xFeM1 1 xFeM3 1 - -% ==================================================================== - -cd 3 1 - -verbatim -% ================================================================= -% Cordierite: FMASH -% -% Reparameterised in -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% from -% White, RW, Powell, R, Holland, TJB, Johnson, TE & -% Green, ECR (2014). New mineral activity-composition relations -% for thermodynamic calculations in metapelitic systems. -% Journal of Metamorphic Geology, 32, 261-286. -% -% E-m Formula Mixing sites -% X H -% Fe Mg H2O v -% crd Mg2Al4Si5O18 0 2 0 1 -% fcrd Fe2Al4Si5O18 2 0 0 1 -% hcrd Mg2Al4Si5O17(OH)2 0 2 1 0 -% -% x -> xFeX/(xFeX + xMgX) -% h -> xH2OH -% -------------------------------------------------- -verbatim - - x(cd) 0.3 - h(cd) 0.7 -% ------------------------------------------------- - -p(crd) 1 1 1 2 -1 h -1 x - -p(fcrd) 1 1 0 1 1 x - -p(hcrd) 1 1 0 1 1 h -% ------------------------------------------------- -sf -W(crd,fcrd) 6 0 0 % was 8 -W(crd,hcrd) 0 0 0 -W(fcrd,hcrd) 0 0 0 % was 9 - -% ------------------------------------------------- -4 - -xFeX 1 1 0 1 1 x - -xMgX 1 1 1 1 -1 x - -xH2OH 1 1 0 1 1 h - -xvH 1 1 1 1 -1 h -% ------------------------------------------------- - -crd 1 2 xMgX 2 xvH 1 - check 0 0 - -fcrd 1 2 xFeX 2 xvH 1 - check 1 0 - -hcrd 1 2 xMgX 2 xH2OH 1 - check 0 1 - - - -% ==================================================================== - -opx 9 1 - -verbatim -% ================================================================= -% Orthopyroxene: NCFMASTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% E-m Formula Mixing sites -% M1 M2 T* -% Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al -% en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 -% fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 -% fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate -% odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 -% mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 -% cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 -% obuf Mg1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 -% mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 -% ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 -% *use 1/4 entropy of mixing from T-site -% -% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) -% y -> 2 xAlT -% c -> xCaM2 -% Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable -% f -> xFe3M1 -% t -> xTiM1 -% cr -> xCrM1 -% j -> xNaM2 -% -------------------------------------------------- -verbatim - - x(opx) 0.05 - y(opx) 0.006 - c(opx) 0.025 - Q(opx) 0.032 range -1 1 - f(opx) 0.001 - t(opx) 0.001 - cr(opx) 0.001 - j(opx) 0.001 -% ------------------------------------------------- - -p(en) 6 1 1 5 -1 c -1 j 1 Q -1 x -1 y - 2 0 1 -1 j 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 1 c 0 1 1 x - 2 0 1 1 j 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - -p(fs) 7 1 0 2 1 Q 1 x - 2 0 1 -1 j 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 j 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -p(fm) 7 1 0 1 -2 Q - 2 0 1 2 j 0 1 1 Q - 2 0 1 -2 Q 0 1 1 t - 2 0 1 -1 c 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 2 Q 0 1 1 y - 2 0 1 1 x 0 1 1 y - -p(odi) 1 1 0 1 1 c - -p(mgts) 1 1 0 4 -1 cr -1 f 1 y -2 t - -p(cren) 1 1 0 1 1 cr - -p(obuf) 1 1 0 1 2 t - -p(mess) 1 1 0 1 1 f - -p(ojd) 1 1 0 1 1 j -% ------------------------------------------------- -asf -W(en,fs) 7.0 0 0 -W(en,fm) 4 0 0 -W(en,odi) 32.2 0 0.12 -W(en,mgts) 12.5 0 -0.04 -W(en,cren) 8 0 0 -W(en,obuf) 0 0 0 -W(en,mess) 8 0 0 -W(en,ojd) 35 0 0 -W(fs,fm) 4 0 0 -W(fs,odi) 25.54 0 0.084 -W(fs,mgts) 11 0 -0.15 -W(fs,cren) 10 0 0 -W(fs,obuf) 0 0 0 -W(fs,mess) 10 0 0 -W(fs,ojd) 35 0 0 -W(fm,odi) 22.54 0 0.084 -W(fm,mgts) 15 0 -0.15 -W(fm,cren) 12 0 0 -W(fm,obuf) 0 0 0 -W(fm,mess) 12 0 0 -W(fm,ojd) 35 0 0 -W(odi,mgts) 75.5 0 -0.84 -W(odi,cren) 20 0 0 % 40 + x, x = -20 -W(odi,obuf) 0 0 0 -W(odi,mess) 20 0 0 % 40 + y, y = -20 -W(odi,ojd) 35 0 0 -W(mgts,cren) 2 0 0 -W(mgts,obuf) 0 0 0 -W(mgts,mess) 2 0 0 -W(mgts,ojd) 7 0 0 -W(cren,obuf) 0 0 0 -W(cren,mess) 2 0 0 -W(cren,ojd) -11 0 0 % 9 + x -W(obuf,mess) 0 0 0 -W(obuf,ojd) 4 0 0 -W(mess,ojd) -11 0 0 % 9 + y - -en 1.0 0 0 -fs 1.0 0 0 -fm 1.0 0 0 -odi 1.2 0 0 -mgts 1.0 0 0 -cren 1.0 0 0 -obuf 1.0 0 0 -mess 1.0 0 0 -ojd 1.2 0 0 - -% ------------------------------------------------- -12 - -xMgM1 7 1 1 5 -1 j -1 Q 1 t -1 x -1 y - 2 0 1 1 j 0 1 1 Q - 2 0 1 -1 Q 0 1 1 t - 2 0 1 1 j 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 1 Q 0 1 1 y - 2 0 1 1 x 0 1 1 y - -xFeM1 7 1 0 2 1 Q 1 x - 2 0 1 -1 j 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 j 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -xAlM1 1 1 0 5 -1 cr -1 f 1 j 1 y -2 t - -xFe3M1 1 1 0 1 1 f - -xCrM1 1 1 0 1 1 cr - -xTiM1 1 1 0 1 1 t - -xMgM2 6 1 1 4 -1 c -1 j 1 Q -1 x - 2 0 1 -1 j 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 1 c 0 1 1 x - 2 0 1 1 j 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - -xFeM2 6 1 0 2 -1 Q 1 x - 2 0 1 1 j 0 1 1 Q - 2 0 1 -1 Q 0 1 1 t - 2 0 1 -1 c 0 1 1 x - 2 0 1 -1 j 0 1 1 x - 2 0 1 1 Q 0 1 1 y - -xCaM2 1 1 0 1 1 c - -xNaM2 1 1 0 1 1 j - -xSiT 1 1 1 1 -1/2 y - -xAlT 1 1 0 1 1/2 y -% ------------------------------------------------- - -en 1 3 xMgM1 1 xMgM2 1 xSiT 1/2 - check 0 0 0 0 0 0 0 0 - -fs 1 3 xFeM1 1 xFeM2 1 xSiT 1/2 - check 1 0 0 0 0 0 0 0 - -fm 1 3 xMgM1 1 xFeM2 1 xSiT 1/2 - check 1/2 0 0 -1/2 0 0 0 0 - make 2 en 1/2 fs 1/2 - delG(od) -6.6 0 0 - -odi 1 3 xMgM1 1 xCaM2 1 xSiT 1/2 - check 0 0 1 0 0 0 0 0 - make 1 di 1 - delG(tran) -0.1 0.000211 0.005 - -mgts 1.4142 4 xAlM1 1 xMgM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 0 0 - -cren 1.4142 4 xCrM1 1 xMgM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 1 0 - make 3 mgts 1 kos 1 jd -1 - delG(make) -25.9 0.0155 0.05 - -obuf 2.8284 5 xMgM1 1/2 xTiM1 1/2 xMgM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 1/2 0 0 - make 4 mgts 1 per 1/2 ru 1/2 cor -1/2 - delG(make) 3.35 -0.0051 -0.0061 - -mess 1.4142 4 xFe3M1 1 xMgM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 1 0 0 0 - make 3 mgts 1 acm 1 jd -1 - delG(make) 4.80 0 -0.089 - -ojd 1 3 xAlM1 1 xNaM2 1 xSiT 1/2 - check 0 0 0 0 0 0 0 1 - make 1 jd 1 - delG(tran) 18.8 0 0 - - - -% ==================================================================== - -cpx 10 1 - -verbatim -% ================================================================= -% Clinopyroxene: KNCFMASTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% E-m Formula Mixing sites -% M1 M2 T* -% Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al -% di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 -% cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 -% cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 -% crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 -% cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 -% cbuf Ca1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 -% jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 -% cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 -% cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate -% kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 -% *use 1/4 entropy of mixing from T-site -% -% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) -% y -> 2 xAlT -% o -> xFeM2 + xMgM2 -% n -> xNaM2 -% Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable -% f -> xFe3M1 -% c -> xCrM1 -% t -> xTiM1 -% k -> xKM2 -% -------------------------------------------------- -verbatim - - x(cpx) 0.075 - y(cpx) 0.112 - o(cpx) 0.05 - n(cpx) 0.11 - Q(cpx) -0.0005 range -1 1 - f(cpx) 0.001 - cr(cpx) 0.001 - t(cpx) 0.001 - k(cpx) 0.001 -% ------------------------------------------------- - -p(di) 1 1 1 4 -1 k -1 n -1 o -1 y - -p(cfs) 9 1 0 2 1 Q 1 x - 2 0 1 -1 k 0 1 1 Q - 2 0 1 -1 n 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 k 0 1 1 x - 2 0 1 -1 n 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -p(cats) 1 1 0 4 -1 cr -1 f 1 y -2 t - -p(crdi) 1 1 0 1 1 cr - -p(cess) 1 1 0 1 1 f - -p(cbuf) 1 1 0 1 2 t - -p(jd) 1 1 0 1 1 n - -p(cen) 6 1 0 2 1 o 1 Q - 2 0 1 -1 k 0 1 1 Q - 2 0 1 -1 n 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 o 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - -p(cfm) 10 1 0 2 -1 x -2 Q - 2 0 1 2 k 0 1 1 Q - 2 0 1 2 n 0 1 1 Q - 2 0 1 -2 Q 0 1 1 t - 2 0 1 1 k 0 1 1 x - 2 0 1 1 n 0 1 1 x - 2 0 1 1 o 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 2 Q 0 1 1 y - 2 0 1 1 x 0 1 1 y - -p(kjd) 1 1 0 1 1 k -% ------------------------------------------------- -asf -W(di,cfs) 25.8 0 -0.03 -W(di,cats) 13.0 0 -0.06 -W(di,crdi) 8 0 0 -W(di,cess) 8 0 0 -W(di,cbuf) 0 0 0 -W(di,jd) 26 0 0 -W(di,cen) 29.8 0 -0.03 -W(di,cfm) 20.6 0 -0.03 -W(di,kjd) 26 0 0 - -W(cfs,cats) 25 0 -0.1 -W(cfs,crdi) 38.3 0 0 % 24 - x, x = -14.3 -W(cfs,cess) 43.3 0 0 % 24 - y, y = -19.3 -W(cfs,cbuf) 0 0 0 -W(cfs,jd) 24 0 0 -W(cfs,cen) 2.3 0 0 -W(cfs,cfm) 3.5 0 0 -W(cfs,kjd) 24 0 0 - -W(cats,crdi) 2 0 0 -W(cats,cess) 2 0 0 -W(cats,cbuf) 0 0 0 -W(cats,jd) 6 0 0 -W(cats,cen) 45.2 0 -0.35 -W(cats,cfm) 27 0 -0.1 -W(cats,kjd) 6 0 0 - -W(crdi,cess) 2 0 0 -W(crdi,cbuf) 0 0 0 -W(crdi,jd) 3 0 0 -W(crdi,cen) 52.3 0 0 % 38 - x -W(crdi,cfm) 40.3 0 0 % 26 - x -W(crdi,kjd) 3 0 0 - -W(cess,cbuf) 0 0 0 -W(cess,jd) 3 0 0 -W(cess,cen) 57.3 0 0 % 38 - y -W(cess,cfm) 45.3 0 0 % 26 - y -W(cess,kjd) 3 0 0 - -W(cbuf,jd) 0 0 0 -W(cbuf,cen) 0 0 0 -W(cbuf,cfm) 0 0 0 -W(cbuf,kjd) 0 0 0 - -W(jd,cen) 40 0 0 -W(jd,cfm) 40 0 0 -W(jd,kjd) 10 0 0 - -W(cen,cfm) 4 0 0 -W(cen,kjd) 40 0 0 - -W(cfm,kjd) 40 0 0 - - -di 1.2 0 0 -cfs 1.0 0 0 -cats 1.9 0 0 -crdi 1.9 0 0 -cess 1.9 0 0 -cbuf 1.9 0 0 -jd 1.2 0 0 -cen 1.0 0 0 -cfm 1.0 0 0 -kjd 1.2 0 0 -% ------------------------------------------------- -13 - -xMgM1 9 1 1 6 -1 k -1 n -1 Q 1 t -1 x -1 y - 2 0 1 1 k 0 1 1 Q - 2 0 1 1 n 0 1 1 Q - 2 0 1 -1 Q 0 1 1 t - 2 0 1 1 k 0 1 1 x - 2 0 1 1 n 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 1 Q 0 1 1 y - 2 0 1 1 x 0 1 1 y - -xFeM1 9 1 0 2 1 Q 1 x - 2 0 1 -1 k 0 1 1 Q - 2 0 1 -1 n 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 k 0 1 1 x - 2 0 1 -1 n 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -xAlM1 1 1 0 6 -1 cr -1 f 1 k 1 n 1 y -2 t - -xFe3M1 1 1 0 1 1 f - -xCrM1 1 1 0 1 1 cr - -xTiM1 1 1 0 1 1 t - -xMgM2 6 1 0 2 1 o 1 Q - 2 0 1 -1 k 0 1 1 Q - 2 0 1 -1 n 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 o 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - -xFeM2 6 1 0 1 -1 Q - 2 0 1 1 k 0 1 1 Q - 2 0 1 1 n 0 1 1 Q - 2 0 1 -1 Q 0 1 1 t - 2 0 1 1 o 0 1 1 x - 2 0 1 1 Q 0 1 1 y - -xCaM2 1 1 1 3 -1 k -1 n -1 o - -xNaM2 1 1 0 1 1 n - -xKM2 1 1 0 1 1 k - -xSiT 1 1 1 1 -1/2 y - -xAlT 1 1 0 1 1/2 y -% ------------------------------------------------- - -di 1 3 xMgM1 1 xCaM2 1 xSiT 1/2 - check 0 0 0 0 0 0 0 0 0 - -cfs 1 3 xFeM1 1 xFeM2 1 xSiT 1/2 - check 1 0 1 0 0 0 0 0 0 - make 1 fs 1 - delG(tran) 2.1 -0.002 0.045 - -cats 1.4142 4 xAlM1 1 xCaM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 0 0 0 - -crdi 1.4142 4 xCrM1 1 xCaM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 1 0 0 - make 3 disordered cats 1 kos 1 jd -1 - delG(make) -4.90 0 0 - -cess 1.4142 4 xFe3M1 1 xCaM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 1 0 0 0 - make 3 disordered cats 1 acm 1 jd -1 - delG(make) -3.45 0 0 - -cbuf 2.8284 5 xMgM1 1/2 xTiM1 1/2 xCaM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 0 1/2 0 - make 4 disordered cats 1 per 1/2 ru 1/2 cor -1/2 - delG(make) 1.75 -0.0012 -0.0050 - -jd 1 3 xAlM1 1 xNaM2 1 xSiT 1/2 - check 0 0 0 1 0 0 0 0 0 - -cen 1 3 xMgM1 1 xMgM2 1 xSiT 1/2 - check 0 0 1 0 0 0 0 0 0 - make 1 en 1 - delG(tran) 3.5 -0.002 0.048 - -cfm 1 3 xMgM1 1 xFeM2 1 xSiT 1/2 - check 1/2 0 1 0 -1/2 0 0 0 0 - make 2 en 1/2 fs 1/2 - delG(od) -1.6 -0.002 0.0465 - -kjd 1 3 xAlM1 1 xKM2 1 xSiT 1/2 - check 0 0 0 0 0 0 0 0 1 - make 3 jd 1 abh -1 equilibrium san 1 - delG(make) -3.75 0 1.189 - - - -% ================================================================================== - -spn 8 1 - -verbatim -% ================================================================= -% Spinel: FMATOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% coded by axe attack on 04 December 2015 -% -% E-m Formula Mixing sites -% T M -% Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti -% nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel -% isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel -% nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite -% ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite -% nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite -% imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite -% pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite -% qndm Mg2TiO4 1 0 0 0 1 0 0 0 0 1 - qandilite -% -% x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) -% y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) -% c -> xCrM -% t -> 2 xTiM -% Q1 -> -xMgM + xMgT - order variable -% Q2 -> -xFeM + xFeT - order variable -% Q3 -> -xFe3M + xFe3T - order variable -% -------------------------------------------------- -verbatim - - x(spn) 0.1 - y(spn) 0.05 - c(spn) 0.05 - t(spn) 0.05 - Q1(spn) 0.2 % - order variable - Q2(spn) 0.2 % - order variable - Q3(spn) 0.2 % - order variable -% ------------------------------------------------- - -p(nsp) 2 1 1/3 4 -1/3 x -1 c 2/3 Q1 -2/3 t - 2 0 1 -1/3 t 0 1 1 x - -p(isp) 2 1 2/3 3 -1/3 t -2/3 Q1 -2/3 x - 2 0 1 -2/3 t 0 1 1 x - -p(nhc) 4 1 0 4 1/3 x -1/3 y 2/3 Q2 2/3 Q3 - 2 0 1 1/3 t 0 1 1 x - 2 0 1 1/3 c 0 1 1 y - 2 0 1 1/3 t 0 1 1 y - -p(ihc) 4 1 0 4 -2/3 Q2 -2/3 Q3 2/3 x -2/3 y - 2 0 1 2/3 t 0 1 1 x - 2 0 1 2/3 c 0 1 1 y - 2 0 1 2/3 t 0 1 1 y - -p(nmt) 3 1 0 2 1/3 y -2/3 Q3 - 2 0 1 -1/3 c 0 1 1 y - 2 0 1 -1/3 t 0 1 1 y - -p(imt) 3 1 0 2 2/3 Q3 2/3 y - 2 0 1 -2/3 c 0 1 1 y - 2 0 1 -2/3 t 0 1 1 y - -p(pcr) 1 1 0 1 1 c - -p(qndm) 1 1 0 1 1 t -% ------------------------------------------------- -sf -W(nsp,isp) -8.2 0 0 -W(nsp,nhc) 3.5 0 0 -W(nsp,ihc) -13.0 0 0 -W(nsp,nmt) 43.2 0 0 -W(nsp,imt) 49.1 0 0 -W(nsp,pcr) -5.0 0 0 -W(nsp,qndm) 22.5 0 0 -W(isp,nhc) 4.4 0 0 -W(isp,ihc) -6.0 0 0 -W(isp,nmt) 36.8 0 0 -W(isp,imt) 20.0 0 0 -W(isp,pcr) 14.0 0 0 -W(isp,qndm) 21.5 0 0 -W(nhc,ihc) -8.2 0 0 -W(nhc,nmt) 18.1 0 0 -W(nhc,imt) 49.0 0 0 -W(nhc,pcr) -19.0 0 0 -W(nhc,qndm) 35.1 0 0 -W(ihc,nmt) -4.0 0 0 -W(ihc,imt) 7.6 0 0 -W(ihc,pcr) -11.0 0 0 -W(ihc,qndm) 9.0 0 0 -W(nmt,imt) 18.1 0 0 -W(nmt,pcr) 11.9 0 0 -W(nmt,qndm) 62.2 0 0 -W(imt,pcr) -6.4 0 0 -W(imt,qndm) 24.3 0 0 -W(pcr,qndm) 60.0 0 0 % = 33.8 + Wpcrusp - -% ------------------------------------------------- -10 - -xMgT 2 1 1/3 3 1/3 t -1/3 x 2/3 Q1 - 2 0 1 -1/3 t 0 1 1 x - -xFeT 2 1 0 2 1/3 x 2/3 Q2 - 2 0 1 1/3 t 0 1 1 x - -xAlT 3 1 2/3 5 -1/3 t -2/3 Q1 -2/3 Q2 -2/3 Q3 -2/3 y - 2 0 1 2/3 c 0 1 1 y - 2 0 1 2/3 t 0 1 1 y - -xFe3T 3 1 0 2 2/3 Q3 2/3 y - 2 0 1 -2/3 c 0 1 1 y - 2 0 1 -2/3 t 0 1 1 y - -xMgM 2 1 1/3 3 -1/3 Q1 1/3 t -1/3 x - 2 0 1 -1/3 t 0 1 1 x - -xFeM 2 1 0 2 -1/3 Q2 1/3 x - 2 0 1 1/3 t 0 1 1 x - -xAlM 3 1 2/3 6 1/3 Q1 1/3 Q2 1/3 Q3 -1 c -2/3 y -5/6 t - 2 0 1 2/3 c 0 1 1 y - 2 0 1 2/3 t 0 1 1 y - -xFe3M 3 1 0 2 -1/3 Q3 2/3 y - 2 0 1 -2/3 c 0 1 1 y - 2 0 1 -2/3 t 0 1 1 y - -xCrM 1 1 0 1 1 c - -xTiM 1 1 0 1 1/2 t -% ------------------------------------------------- - -nsp 1 2 xMgT 1 xAlM 1 - make 1 ordered sp 1 - delG(od) 0 0 0 - check 0 0 0 0 1 0 0 - -isp 2 3 xAlT 1 xMgM 1/2 xAlM 1/2 - make 1 ordered sp 1 - delG(od) 23.6 -0.00576303 0 - check 0 0 0 0 -1/2 0 0 - -nhc 1 2 xFeT 1 xAlM 1 - make 1 ordered herc 1 - delG(od) 0 0 0 - check 1 0 0 0 0 1 0 - -ihc 2 3 xAlT 1 xFeM 1/2 xAlM 1/2 - make 1 ordered herc 1 - delG(od) 23.6 -0.00576303 0 - check 1 0 0 0 0 -1/2 0 - -nmt 1 2 xFeT 1 xFe3M 1 - make 1 equilibrium mt 1 - delG(od) 0.0 0.00576303 0 - check 1 1 0 0 0 1 -1 - -imt 2 3 xFe3T 1 xFeM 1/2 xFe3M 1/2 - make 1 equilibrium mt 1 - delG(od) 0.3 0 0 % nmt + 0.3 kJ to get mt-wu-iron point at 1 bar - check 1 1 0 0 0 -1/2 1/2 - -pcr 1 2 xMgT 1 xCrM 1 - make 1 picr 1 - % delG 0 0 0 - check 0 0 1 0 1 0 0 - -qndm 2 3 xMgT 1 xMgM 1/2 xTiM 1/2 - check 0 0 0 1 1/2 0 0 - make 1 qnd 1 - delG(mod) -30 0 0 - -% ==================================================================== - -hb 11 1 - -verbatim -% ================================================================= -% clinoamphibole: NCKFMASHTO -% -% Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & -% Palin, RM (2016). Activity-composition relations for the calculation -% of partial melting equilibria in metabasic rocks. -% Journal of Metamorphic Geology, 34, 845-869. -% -% E-m Formula Mixing sites -% A M13 M2 M4 T1* V -% v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O -% tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite -% tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite -% prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite -% glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane -% cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite -% grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite -% a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered -% b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered -% mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite -% kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite -% tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite -% *use 1/4 entropy of mixing from T-site -% -% There is little information with which to estimate delH^formation for -% any of these end-members in the Holland & Powell dataset. The dataset -% value for the end-member tr is assumed to be correct, while the values -% for the other end-members are calibrated relative to this during a-x -% calibration. -% -% x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) -% y -> xAlM2 -% z -> xNaM4 -% a -> xKA + xNaA -% k -> xKA/(xKA + xNaA) -% c -> xCaM4 -% f -> xFe3M2 -% t -> xTiM2 -% Q1 -> x - xFeM13/(xFeM13 + xMgM13) - order variable -% Q2 -> x - xFeM2/(xFeM2 + xMgM2) - order variable -% -------------------------------------------------- -verbatim - - x(hb) 0.575 - y(hb) 0.65 - z(hb) 0.35 - a(hb) 0.40 - k(hb) 0.1 - c(hb) 0.65 - f(hb) 0.1 - t(hb) 0.10 - Q1(hb) 0.0276 range -1 1 % - Q2(hb) 0.275 range -1 1 % -% ------------------------------------------------- - -p(tr) 1 1 0 6 -1/2 a 1 c -1 f -1 t -1 y 1 z - -p(tsm) 1 1 0 4 -1/2 a 1 f 1 y -1 z - -p(prgm) 2 1 0 1 1 a - 2 0 1 -1 a 0 1 1 k - -p(glm) 1 1 0 2 -1 f 1 z - -p(cumm) 6 1 1 5 -1 c -1 Q2 -1 x -1 z -3/2 Q1 - 2 0 1 1 f 0 1 1 Q2 - 2 0 1 1 Q2 0 1 1 t - 2 0 1 1 c 0 1 1 x - 2 0 1 1 Q2 0 1 1 y - 2 0 1 1 x 0 1 1 z - -p(grnm) 9 1 0 3 1 x -2 Q2 -5/2 Q1 - 2 0 1 2 f 0 1 1 Q2 - 2 0 1 2 Q2 0 1 1 t - 2 0 1 1 c 0 1 1 x - 2 0 1 -1 f 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 2 Q2 0 1 1 y - 2 0 1 -1 x 0 1 1 y - 2 0 1 1 x 0 1 1 z - -p(a) 6 1 0 2 1 Q2 5/2 Q1 - 2 0 1 -1 f 0 1 1 Q2 - 2 0 1 -1 Q2 0 1 1 t - 2 0 1 -1 c 0 1 1 x - 2 0 1 -1 Q2 0 1 1 y - 2 0 1 -1 x 0 1 1 z - -p(b) 9 1 0 2 2 Q2 3/2 Q1 - 2 0 1 -2 f 0 1 1 Q2 - 2 0 1 -2 Q2 0 1 1 t - 2 0 1 -1 c 0 1 1 x - 2 0 1 1 f 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -2 Q2 0 1 1 y - 2 0 1 1 x 0 1 1 y - 2 0 1 -1 x 0 1 1 z - -p(mrb) 1 1 0 1 1 f - -p(kprg) 1 2 0 1 1 a 0 1 1 k - -p(tts) 1 1 0 1 1 t -% ------------------------------------------------- -asf -W(tr,tsm) 20 0 0 -W(tr,prgm) 25 0 0 -W(tr,glm) 65 0 0 -W(tr,cumm) 45 0 0 -W(tr,grnm) 75 0 0 -W(tr,a) 57 0 0 -W(tr,b) 63 0 0 -W(tr,mrb) 52 0 0 -W(tr,kprg) 30 0 0 -W(tr,tts) 85 0 0 -W(tsm,prgm) -40 0 0 -W(tsm,glm) 25 0 0 -W(tsm,cumm) 70 0 0 -W(tsm,grnm) 80 0 0 -W(tsm,a) 70 0 0 -W(tsm,b) 72.5 0 0 -W(tsm,mrb) 20 0 0 -W(tsm,kprg) -40 0 0 -W(tsm,tts) 35 0 0 -W(prgm,glm) 50 0 0 -W(prgm,cumm) 90 0 0 -W(prgm,grnm) 106.7 0 0 -W(prgm,a) 94.8 0 0 -W(prgm,b) 94.8 0 0 -W(prgm,mrb) 40 0 0 -W(prgm,kprg) 8 0 0 -W(prgm,tts) 15 0 0 -W(glm,cumm) 100 0 0 -W(glm,grnm) 113.5 0 0 -W(glm,a) 100 0 0 -W(glm,b) 111.2 0 0 -W(glm,mrb) 0 0 0 -W(glm,kprg) 54 0 0 -W(glm,tts) 75 0 0 -W(cumm,grnm) 33 0 0 -W(cumm,a) 18 0 0 -W(cumm,b) 23 0 0 -W(cumm,mrb) 80 0 0 -W(cumm,kprg) 87 0 0 -W(cumm,tts) 100 0 0 -W(grnm,a) 12 0 0 -W(grnm,b) 8 0 0 -W(grnm,mrb) 91 0 0 -W(grnm,kprg) 96 0 0 -W(grnm,tts) 65 0 0 -W(a,b) 20 0 0 -W(a,mrb) 80 0 0 -W(a,kprg) 94 0 0 -W(a,tts) 95 0 0 -W(b,mrb) 90 0 0 -W(b,kprg) 94 0 0 -W(b,tts) 95 0 0 -W(mrb,kprg) 50 0 0 -W(mrb,tts) 50 0 0 -W(kprg,tts) 35 0 0 - -a(tr) 1 0 0 -a(tsm) 1.5 0 0 -a(prgm) 1.7 0 0 -a(glm) 0.8 0 0 -a(cumm) 1 0 0 -a(grnm) 1 0 0 -a(a) 1 0 0 -a(b) 1 0 0 -a(mrb) 0.8 0 0 -a(kprg) 1.7 0 0 -a(tts) 1.5 0 0 -% ------------------------------------------------- -18 - -xvA 1 1 1 1 -1 a - -xNaA 2 1 0 1 1 a - 2 0 1 -1 a 0 1 1 k - -xKA 1 2 0 1 1 a 0 1 1 k - -xMgM13 1 1 1 2 1 Q1 -1 x - -xFeM13 1 1 0 2 -1 Q1 1 x - -xMgM2 7 1 1 5 -1 f 1 Q2 -1 t -1 x -1 y - 2 0 1 -1 f 0 1 1 Q2 - 2 0 1 -1 Q2 0 1 1 t - 2 0 1 1 f 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q2 0 1 1 y - 2 0 1 1 x 0 1 1 y - -xFeM2 7 1 0 2 -1 Q2 1 x - 2 0 1 1 f 0 1 1 Q2 - 2 0 1 1 Q2 0 1 1 t - 2 0 1 -1 f 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 1 Q2 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -xAlM2 1 1 0 1 1 y - -xFe3M2 1 1 0 1 1 f - -xTiM2 1 1 0 1 1 t - -xCaM4 1 1 0 1 1 c - -xMgM4 6 1 1 5 -1 c -1 Q2 -1 x -1 z -3/2 Q1 - 2 0 1 1 f 0 1 1 Q2 - 2 0 1 1 Q2 0 1 1 t - 2 0 1 1 c 0 1 1 x - 2 0 1 1 Q2 0 1 1 y - 2 0 1 1 x 0 1 1 z - -xFeM4 6 1 0 3 1 Q2 1 x 3/2 Q1 - 2 0 1 -1 f 0 1 1 Q2 - 2 0 1 -1 Q2 0 1 1 t - 2 0 1 -1 c 0 1 1 x - 2 0 1 -1 Q2 0 1 1 y - 2 0 1 -1 x 0 1 1 z - -xNaM4 1 1 0 1 1 z - -xSiT1 1 1 1 5 -1/2 f -1/2 t -1/2 y 1/2 z -1/4 a - -xAlT1 1 1 0 5 1/2 f 1/2 t 1/2 y -1/2 z 1/4 a - -xOHV 1 1 1 1 -1 t - -xOV 1 1 0 1 1 t -% ------------------------------------------------- - -tr 1 6 xvA 1 xMgM13 3 xMgM2 2 xCaM4 2 xSiT1 1 xOHV 2 - check 0 0 0 0 0 1 0 0 0 0 - -tsm 2 7 xvA 1 xMgM13 3 xAlM2 2 xCaM4 2 xSiT1 1/2 xAlT1 1/2 xOHV 2 - check 0 1 0 0 0 1 0 0 0 0 - make 1 ts 1 - delG(mod) 10 0 0 - -prgm 8 8 xNaA 1 xMgM13 3 xMgM2 1 xAlM2 1 xCaM4 2 xSiT1 1/2 xAlT1 1/2 xOHV 2 - check 0 1/2 0 1 0 1 0 0 0 0 - make 1 parg 1 - delG(mod) -10 0 0 - -glm 1 6 xvA 1 xMgM13 3 xAlM2 2 xNaM4 2 xSiT1 1 xOHV 2 - check 0 1 1 0 0 0 0 0 0 0 - make 1 gl 1 - delG(mod) -3 0 0 - -cumm 1 6 xvA 1 xMgM13 3 xMgM2 2 xMgM4 2 xSiT1 1 xOHV 2 - check 0 0 0 0 0 0 0 0 0 0 - -grnm 1 6 xvA 1 xFeM13 3 xFeM2 2 xFeM4 2 xSiT1 1 xOHV 2 - check 1 0 0 0 0 0 0 0 0 0 - make 1 grun 1 - delG(mod) -3 0 0 - -a 1 6 xvA 1 xMgM13 3 xFeM2 2 xFeM4 2 xSiT1 1 xOHV 2 - check 4/7 0 0 0 0 0 0 0 4/7 -3/7 - make 2 cumm 3/7 grun 4/7 - delG(od) -11.2 0 0 - -b 1 6 xvA 1 xFeM13 3 xMgM2 2 xFeM4 2 xSiT1 1 xOHV 2 - check 5/7 0 0 0 0 0 0 0 -2/7 5/7 - make 2 cumm 2/7 grun 5/7 - delG(od) -13.8 0 0 - -mrb 1 6 xvA 1 xMgM13 3 xFe3M2 2 xNaM4 2 xSiT1 1 xOHV 2 - check 0 0 1 0 0 0 1 0 0 0 - make 3 gl 1 gr -1 andr 1 - delG(make) 0 0 0 - -kprg 8 8 xKA 1 xMgM13 3 xMgM2 1 xAlM2 1 xCaM4 2 xSiT1 1/2 xAlT1 1/2 xOHV 2 - check 0 1/2 0 1 1 1 0 0 0 0 - make 3 mu 1 pa -1 parg 1 - delG(make) -7.06 0.020 0 - -tts 2 7 xvA 1 xMgM13 3 xTiM2 2 xCaM4 2 xSiT1 1/2 xAlT1 1/2 xOV 2 - check 0 0 0 0 0 1 0 1 0 0 - make 3 dsp -2 ru 2 ts 1 - delG(make) 95 0 0 - - - -% ==================================================================== - -ilm 3 1 - -verbatim -% ================================================================= -% Ilmenite: FTO -% -% White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and -% Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: -% mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. -% Journal of Metamorphic Geology, 18, 497-511. -% -% E-m Formula Mixing sites -% A B - Fe2 Ti Fe3 Fe2 Ti Fe3 -% oilm FeTiO3 1 0 0 0 1 0 - ordered ilm -% dilm FeTiO3 1/2 1/2 0 1/2 1/2 0 - disordered ilm -% dhem Fe2O3 0 0 1 0 0 1 - disordered hem -% -% x(ilm) = 1 - xFe3A -% Q(ilm) = x(Fe2,A) - x(Fe2,B) - order variable -% NOTE: Q(ilm) must have a range of -x to +x -% -------------------------------------------------- -verbatim - - x(ilm) 0.80 - Q(ilm) 0.55 range -0.99 0.99 - -% -------------------------------------------------- - - -% psub = {ph -> 1 - x, po -> Q, pd -> x - Q}; - - p(oilm) 1 1 0 1 1 Q - - p(dilm) 1 1 0 2 1 x -1 Q - - p(dhem) 1 1 1 1 -1 x - -% -------------------------------------------------- - - sf - - W(oilm,dilm) 15.6 0 0 - W(oilm,dhem) 26.6 0 0 - W(dilm,dhem) 11 0 0 - -% -------------------------------------------------- - 6 % site fractions - - xFe2A 1 1 0 2 1/2 x 1/2 Q - - xTiA 1 1 0 2 1/2 x -1/2 Q - - xFe3A 1 1 1 1 -1 x - - xFe2B 1 1 0 2 1/2 x -1/2 Q - - xTiB 1 1 0 2 1/2 x 1/2 Q - - xFe3B 1 1 1 1 -1 x - - -% -------------------------------------------------- - - oilm 1 2 xFe2A 1 xTiB 1 - make 1 disordered ilm 1 - delG(od) -13.6075 0.009426 0 % DQF - dH + R Log[4]; dH = 15.6 - check 1 1 - - dilm 4 4 xFe2A 1/2 xTiA 1/2 xFe2B 1/2 xTiB 1/2 - make 1 disordered ilm 1 - delG(od) 1.9928 -0.0021 0 % DQF = G(equil,Landau) - G(equil,SF) - check 1 0 - - dhem 1 2 xFe3A 1 xFe3B 1 - check 0 0 - make 1 disordered hem 1 - % DQF 0 0 0 - -% ==================================================================== -ky q ru mt sph sill san H2O an -* - diff --git a/python/deprecated/EM_extract_from_SS.ipynb b/python/deprecated/EM_extract_from_SS.ipynb deleted file mode 100755 index d96eb10d..00000000 --- a/python/deprecated/EM_extract_from_SS.ipynb +++ /dev/null @@ -1,276 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [], - "source": [ - "import matplotlib.pyplot as plt\n", - "import numpy as np\n", - "import math as math\n", - "from scipy.optimize import minimize\n", - "from sympy import *" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": { - "code_folding": [ - 10, - 29 - ] - }, - "outputs": [], - "source": [ - "#first clean up the end-member file, remove first and last lines of the file\n", - "path = './database_Igneous_H2018/tc-ds634.txt'\n", - "gem = open(path,'r')\n", - "\n", - "#declare endmember structure, name + thermodynamic data\n", - "em = {}\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "c=1;\n", - "for line in gem:\n", - " words = line.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " em[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - "pp = {}; \n", - "for name in em:\n", - " #Chemical composition\n", - " el_comp = np.zeros(19);\n", - " chem_comp = np.zeros(11);\n", - " \n", - " y = 1;\n", - " l = len(em[name][0])-1;\n", - "\n", - " while y < l:\n", - " el_comp[int(em[name][0][y])-1] = em[name][0][y+1];\n", - " y = y + 2;\n", - "\n", - " #Normalization of endmember composition\n", - " chem_comp = [el_comp[0], el_comp[2]/2, el_comp[6], el_comp[4], el_comp[3], el_comp[8]/2,el_comp[7]/2, el_comp[1],el_comp[9], el_comp[18]/2,el_comp[10]/2];\n", - "\n", - " if 2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10] != el_comp[8]:\n", - " chem_comp[8] = chem_comp[8] - (2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10]);\n", - " \n", - " pp[name] = chem_comp" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "[1, 2, 3, 19, 4, 5, 7, 8, 9, 10, 11]\n" - ] - } - ], - "source": [ - "pp = [] \n", - "for i in em:\n", - " pp.append(i) \n", - " \n", - "# Si 1\n", - "# Ti 2\n", - "# Al 3\n", - "# Cr 19\n", - "# Fe 4\n", - "# Mg 5\n", - "# Ca 7\n", - "# Na 8\n", - "# K 9\n", - "# O 10\n", - "# H 11\n", - "\n", - "ox = [1,2,3,19,4,5,7,8,9,10,11]\n", - "noDB = []\n", - "for i in em:\n", - "# print(em[i][0])\n", - " for x in range(1, len(em[i][0])-1, 2):\n", - " if em[i][0][x] not in ox:\n", - " noDB.append(i)\n", - " \n", - "print(ox)" - ] - }, - { - "cell_type": "code", - "execution_count": 9, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# open solid solution file\n", - "path = './database_Igneous_H2018/tc-ig50NCKFMASHTOCr.txt'\n", - "gss = open(path,'r')\n", - "ph_list = ['liq', 'fl', 'pli', 'plc', 'ol', 'ksp', 'mu', 'bi', 'g', 'ep', 'cd', 'opx', 'cpx', 'spn', 'hb', 'ilm','']\n", - "#declare solid-solution structure\n", - "ph_em = {};\n", - "\n", - "#read thermocalc solid solution file\n", - "ss = 0;\n", - "ls = 0\n", - "for line in gss:\n", - " words = line.split()\n", - " count = len(words)\n", - " \n", - " if count > 0:\n", - " if words[0] == ph_list[ss]:\n", - " nam = words[0];\n", - " ph_em[nam] = [];\n", - " ss += 1\n", - " ls = 0\n", - " \n", - " if words[0][0:2] == 'p(':\n", - " ph_em[nam].append(words[0][2:-1])\n", - " \n", - " if words[0] == 'make':\n", - " for i in words:\n", - " if i in pp:\n", - " ph_em[nam].append(i)\n", - "\n", - " ls += 1\n", - " \n", - " \n", - " if ss == len(ph_list):\n", - " break" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "['q4L', 'sl1L', 'wo1L', 'fo2L', 'fa2L', 'jdL', 'hmL', 'ekL', 'tiL', 'kjL', 'ctL', 'h2o1L', 'qL', 'silL', 'woL', 'foL', 'faL', 'abL', 'qL', 'hemL', 'eskL', 'ruL', 'kspL', 'qL', 'woL', 'silL', 'qL', 'h2oL', 'qfL', 'slfL', 'wofL', 'fofL', 'fafL', 'jdfL', 'hmfL', 'ekfL', 'tifL', 'kjfL', 'H2O', 'qL', 'silL', 'woL', 'foL', 'faL', 'abL', 'qL', 'hemL', 'eskL', 'ruL', 'kspL', 'qL', 'abhI', 'an', 'san', 'abh', 'abh', 'anC', 'san', 'an', 'mont', 'fa', 'fo', 'cfm', 'fa', 'fo', 'san', 'abh', 'anC', 'an', 'mu', 'cel', 'fcel', 'pa', 'mam', 'fmu', 'ma', 'andr', 'gr', 'mu', 'phl', 'annm', 'obi', 'east', 'tbi', 'fbi', 'ann', 'ann', 'phl', 'br', 'phl', 'ru', 'andr', 'east', 'gr', 'py', 'alm', 'gr', 'andr', 'knom', 'tig', 'knor', 'py', 'per', 'ru', 'cor', 'cz', 'ep', 'fep', 'crd', 'fcrd', 'hcrd', 'en', 'fs', 'fm', 'odi', 'mgts', 'cren', 'obuf', 'mess', 'ojd', 'en', 'fs', 'di', 'mgts', 'kos', 'jd', 'mgts', 'per', 'ru', 'cor', 'mgts', 'acm', 'jd', 'jd', 'di', 'cfs', 'cats', 'crdi', 'cess', 'cbuf', 'jd', 'cen', 'cfm', 'kjd', 'fs', 'cats', 'kos', 'jd', 'cats', 'acm', 'jd', 'cats', 'per', 'ru', 'cor', 'en', 'en', 'fs', 'jd', 'abh', 'san', 'nsp', 'isp', 'nhc', 'ihc', 'nmt', 'imt', 'pcr', 'qndm', 'sp', 'sp', 'herc', 'herc', 'mt', 'mt', 'picr', 'qnd', 'tr', 'tsm', 'prgm', 'glm', 'cumm', 'grnm', 'a', 'b', 'mrb', 'kprg', 'tts', 'ts', 'parg', 'gl', 'grun', 'cumm', 'grun', 'cumm', 'grun', 'gl', 'gr', 'andr', 'mu', 'pa', 'parg', 'dsp', 'ru', 'ts', 'oilm', 'dilm', 'dhem', 'ilm', 'ilm', 'hem']\n", - "211\n", - "\n" - ] - } - ], - "source": [ - "em_in_ss = []\n", - "for i in ph_em:\n", - " for j in ph_em[i]:\n", - " em_in_ss.append(j)\n", - " \n", - "print((em_in_ss))\n", - "print(len(em_in_ss))\n", - "print('')\n", - "# print(sorted(pp))" - ] - }, - { - "cell_type": "code", - "execution_count": 11, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "['H2O', 'lrn', 'chum', 'chdr', 'mwd', 'fwd', 'mrw', 'frw', 'mpv', 'fpv', 'apv', 'npv', 'ppv', 'cpv', 'mak', 'fak', 'maj', 'nagt', 'ski', 'uv', 'osma', 'osmm', 'osfa', 'vsv', 'and', 'ky', 'sill', 'smul', 'amul', 'tpz', 'mst', 'fst', 'mctd', 'fctd', 'merw', 'zo', 'law', 'mpm', 'fpm', 'jgd', 'geh', 'ak', 'rnk', 'phA', 'phD', 'phE', 'shB', 'sph', 'cstn', 'tcn', 'pren', 'hen', 'hfs', 'hed', 'caes', 'wo', 'pswo', 'wal', 'fact', 'fgl', 'nyb', 'rieb', 'anth', 'fanth', 'ged', 'spr4', 'spr5', 'fspr', 'mcar', 'fcar', 'deer', 'naph', 'tan', 'clin', 'ames', 'afchl', 'daph', 'sud', 'fsud', 'prl', 'ta', 'fta', 'tats', 'tap', 'nta', 'minn', 'minm', 'kao', 'pre', 'fpre', 'chr', 'liz', 'glt', 'fstp', 'mstp', 'atg', 'ab', 'mic', 'kcm', 'wa', 'hol', 'q', 'trd', 'crst', 'coe', 'stv', 'ne', 'cg', 'cgh', 'macf', 'mscf', 'fscf', 'nacf', 'cacf', 'manal', 'nanal', 'msnal', 'fsnal', 'canal', 'kls', 'lc', 'wrk', 'lmt', 'heu', 'stlb', 'anl', 'lime', 'fper', 'wu', 'mcor', 'esk', 'geik', 'mft', 'usp', 'gth', 'iron']\n", - "136\n" - ] - } - ], - "source": [ - "gas = ['O2', 'H2']\n", - "aqSp = ['AlOH3', 'KOH', 'aqSi']\n", - "liq = ['perL', 'limL', 'corL', 'enL', 'diL', 'anL', 'neL', 'lcL']\n", - "#i not in em_in_ss and\n", - "final_em = ['H2O']\n", - "for i in pp:\n", - " if i not in noDB and i not in gas and i not in aqSp and i not in liq and i not in em_in_ss:\n", - " final_em.append(i)\n", - " \n", - "print(final_em)\n", - "print(len(final_em))" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/deprecated/MAGEMin_ol_PC.txt b/python/deprecated/MAGEMin_ol_PC.txt deleted file mode 100644 index e69de29b..00000000 diff --git a/python/deprecated/MAGEMin_tc-ds634.txt b/python/deprecated/MAGEMin_tc-ds634.txt deleted file mode 100644 index ff8e7b03..00000000 --- a/python/deprecated/MAGEMin_tc-ds634.txt +++ /dev/null @@ -1,2331 +0,0 @@ -struct em_db arr_em_db[291] = { - { - "fo", - {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2172.45, 0.0951, 4.366}, - {0.2333, 1.494e-06, -603.8, -1.8697}, - {2.85e-05, 1285.0, 3.84, -0.003, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {810.0,0.00182,-140.0} - }, - { - "fa", - {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-1477.52, 0.151, 4.631}, - {0.2011, 1.733e-05, -1960.6, -0.9009}, - {2.82e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "teph", - {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 5.0}, - {-1733.86, 0.1559, 4.899}, - {0.2196, 0.0, -1292.7, -1.3083}, - {2.86e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "lrn", - {1.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2306.86, 0.1276, 5.16}, - {0.2475, -3.206e-06, 0.0, -2.0519}, - {2.9e-05, 985.0, 4.07, -0.0041, 1.0, 1710.0, 0.01003, 0.05, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "mont", - {1.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2251.16, 0.1095, 5.148}, - {0.2507, -1.0433e-05, -797.2, -1.9961}, - {2.87e-05, 1134.0, 3.87, -0.0034, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "chum", - {4.0, 0.0, 0.0, 9.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 33.0}, - {-9613.02, 0.4405, 19.801}, - {1.071, -1.6533e-05, -7899.6, -7.3739}, - {3.2e-05, 1199.0, 4.58, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {510.0,0.00062,-108.0} - }, - { - "chdr", - {2.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 19.0}, - {-5254.66, 0.26, 11.084}, - {0.625, -1.088e-06, -2259.9, -4.9107}, - {1.82e-05, 1161.0, 4.8, -0.0041, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "mwd", - {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2138.03, 0.0939, 4.051}, - {0.2087, 3.942e-06, -1709.5, -1.3028}, - {2.37e-05, 1726.0, 3.84, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "fwd", - {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-1467.69, 0.146, 4.321}, - {0.2011, 1.733e-05, -1960.6, -0.9009}, - {2.73e-05, 1690.0, 4.35, -0.0026, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "mrw", - {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-2126.78, 0.09, 3.949}, - {0.2133, 2.69e-06, -1410.4, -1.4959}, - {2.01e-05, 1781.0, 4.35, -0.0024, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "frw", - {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0}, - {-1471.52, 0.14, 4.203}, - {0.1668, 4.261e-05, -1705.4, -0.5414}, - {2.22e-05, 1977.0, 4.92, -0.0025, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "mpv", - {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1442.17, 0.0626, 2.445}, - {0.1493, 2.918e-06, -2983.0, -0.7991}, - {1.87e-05, 2510.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "fpv", - {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1082.71, 0.095, 2.534}, - {0.1332, 1.083e-05, -3661.4, -0.3147}, - {1.87e-05, 2810.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "apv", - {0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1619.61, 0.0518, 2.54}, - {0.1395, 5.89e-06, -2460.6, -0.5892}, - {1.8e-05, 2030.0, 4.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "npv", - {1.0, 0.25, 0.0, 0.0, 0.0, 0.0, 0.25, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1365.0, 0.063, 2.334}, - {0.135, 8.46e-06, -1850.3, -0.6008}, - {1.8e-05, 2030.0, 4.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "ppv", - {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1418.49, 0.0604, 2.442}, - {0.1493, 2.918e-06, -2983.0, -0.7991}, - {1.87e-05, 2312.0, 4.0, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "cpv", - {1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1533.53, 0.0745, 2.745}, - {0.1593, 0.0, -967.3, -1.0754}, - {2e-05, 2360.0, 3.9, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "mak", - {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1489.55, 0.0593, 2.635}, - {0.1478, 2.015e-06, -2395.0, -0.8018}, - {2.12e-05, 2110.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "fak", - {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0}, - {-1142.11, 0.0915, 2.76}, - {0.1003, 1.3328e-05, -4364.9, 0.4198}, - {2.12e-05, 2180.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "maj", - {4.0, 0.0, 0.0, 4.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-6041.73, 0.2602, 11.457}, - {0.7136, -9.97e-07, -1158.2, -6.6223}, - {1.83e-05, 1600.0, 4.56, -0.0028, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "nagt", - {4.0, 0.5, 0.0, 2.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-5985.0, 0.2606, 11.09}, - {0.6208, 1.12e-05, -3755.9, -4.4213}, - {2.1e-05, 1700.0, 4.0, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "py", - {3.0, 1.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-6284.62, 0.267, 11.313}, - {0.6335, 0.0, -5196.1, -4.3152}, - {2.37e-05, 1743.0, 4.05, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {926.9,0.00147,-87.0} - }, - { - "alm", - {3.0, 1.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-5267.57, 0.3367, 11.525}, - {0.7162, -1.241e-05, -3160.8, -5.8635}, - {2.12e-05, 1900.0, 2.98, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {955.4,0.0014,-109.0} - }, - { - "spss", - {3.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 17.0}, - {-5692.3, 0.3353, 11.792}, - {0.6469, 0.0, -4525.8, -4.4528}, - {2.27e-05, 1740.0, 6.68, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {955.4,0.0014,-109.0} - }, - { - "gr", - {3.0, 1.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0}, - {-6642.9, 0.255, 12.535}, - {0.626, 0.0, -5779.2, -4.0029}, - {2.2e-05, 1720.0, 5.53, -0.0032, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {1070.0,0.0016,-120.0} - }, - { - "andr", - {3.0, 0.0, 3.0, 0.0, 2.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 20.0}, - {-5768.85, 0.3164, 13.204}, - {0.6386, 0.0, -4955.1, -3.9892}, - {2.86e-05, 1588.0, 5.68, -0.0036, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {1070.0,0.0016,-120.0} - }, - { - "ski", - {3.0, 0.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 20.0}, - {-4331.14, 0.4034, 12.144}, - {0.6899, 0.0, -2948.6, -5.0303}, - {2.85e-05, 1574.0, 6.7, -0.0043, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "knor", - {3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 20.0}, - {-5701.11, 0.302, 11.738}, - {0.613, 3.606e-06, -4178.0, -3.7294}, - {2.37e-05, 1534.0, 4.34, -0.0028, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {850.0,0.0014,-134} - }, - { - "uv", - {3.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 20.0}, - {-6057.52, 0.3209, 13.077}, - {0.6051, 3.606e-06, -4760.6, -3.4171}, - {2.2e-05, 1620.0, 4.7, -0.0029, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "osma", - {10.0, 2.5, 0.0, 2.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0}, - {-14896.0, 0.755, 37.893}, - {1.5407, -1.1359e-05, -10339.0, -11.699}, - {4.7e-06, 1290.0, 4.1, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "osmm", - {11.0, 1.5, 0.0, 3.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0}, - 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{-1031.87, 0.0489, 1.83}, - {0.09, 0.0, 0.0, 0.0}, - {0.0002, 149.0, 8.0, -0.034, -0.03, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "H+", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0}, - {0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "Cl-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, - {-167.08, 0.05673, 1.779}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.1414, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "OH-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.5, 2.0}, - {-230.02, -0.01071, -0.418}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.1372, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "Na+", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0}, - {-240.3, 0.0584, -0.111}, - {0.0, 0.0001913, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0306, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "K+", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, -0.5, 0.0, 0.0, 1.0}, - {-252.17, 0.10104, 0.906}, - {0.0, 7.27e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0072, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "Ca++", - {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-543.3, -0.0565, -1.806}, - {0.0, -6.9e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.0463, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "Mg++", - {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-465.96, -0.1381, -2.155}, - {0.0, -4.62e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.0265, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "Fe++", - {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-90.42, -0.10711, -2.22}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.0339, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "Al+++", - {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.5, 0.0, 0.0, 1.0}, - {-527.23, -0.3163, -4.44}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.1427, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "CO3--", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 3.0}, - {-675.23, -0.05, -0.502}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.2908, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "AlOH3", - {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.5, 7.0}, - {-1251.85, 0.0536, 0.0}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.1015, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "AlOH4-", - {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 2.0, 9.0}, - {-1495.78, 0.1269, 0.0}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0965, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "KOH", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 1.0, 0.0, 0.5, 4.0}, - {-473.62, 0.10962, -0.8}, - {0.0, 9.45e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.0293, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "HCl", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0}, - {-162.13, 0.05673, 1.779}, - {0.0, 9.03e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.054, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "KCl", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, -0.5, 0.0, 0.0, 1.0}, - {-400.03, 0.18481, 4.409}, - {0.0, 5.43e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.038, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "NaCl", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0}, - {-399.88, 0.12609, 2.226}, - {0.0, 0.0001913, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "CaCl2", - {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-877.06, 0.046, 3.26}, - {0.0, 0.0001369, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0343, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "CaCl+", - {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-701.28, 0.02736, 0.574}, - {0.0, -6.9e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.04, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "MgCl2", - {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-796.08, -0.02243, 2.92}, - {0.0, 0.0002399, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0186, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "MgCl+", - {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-632.48, -0.08137, 0.126}, - {0.0, -4.62e-05, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.1126, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "FeCl2", - {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0}, - {-375.34, 0.10988, 2.7}, - {0.0, 0.0004503, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0124, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "aqSi", - {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0}, - {-887.76, 0.04635, 1.832}, - {0.0, 0.0001775, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.0283, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "HS-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0}, - {-16.11, 0.0682, 2.065}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.092, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "HSO3-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.5, 0.0, 0.5, 4.0}, - {-626.22, 0.13975, 3.33}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, -0.0058, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "SO42-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 0.0, 0.0, 4.0}, - {-909.6, 0.01883, 1.388}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.268, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - }, - { - "HSO4-", - {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.5, 0.0, 0.5, 5.0}, - {-889.1, 0.12552, 3.52}, - {0.0, 0.0, 0.0, 0.0}, - {0.0, 0.0, 0.0, 0.0, -1.0, 0.022, 0.0, 0.0, 0.0, 0.0, 0.0}, - {0.0,0.0,0.0} - } -}; - diff --git a/python/deprecated/P2X.ipynb b/python/deprecated/P2X.ipynb deleted file mode 100755 index ed2b5bc4..00000000 --- a/python/deprecated/P2X.ipynb +++ /dev/null @@ -1,766 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# Script to generate a function that converts endmember fraction to x-eos for the Thermocalc formulation\n", - "# see Holland et al., 2011, 2018 for more detais on the formulation\n", - "# last update 25.01.22, NR\n", - "\n", - "import numpy as np\n", - "import math as math\n", - "from sympy import *" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# FLUIDS\n", - "\n", - "p0 = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - "p1 = sympify('sl');\n", - "p2 = sympify('wo');\n", - "p3 = sympify('fo');\n", - "p4 = sympify('fa');\n", - "p5 = sympify('jd');\n", - "p6 = sympify('hm');\n", - "p7 = sympify('ek');\n", - "p8 = sympify('ti');\n", - "p9 = sympify('kj');\n", - "p10 = sympify('h2o');\n", - "\n", - "wo = sympify('p1');\n", - "sl = sympify('p2');\n", - "fo = sympify('p3');\n", - "fa = sympify('p4');\n", - "jd = sympify('p5');\n", - "hm = sympify('p6');\n", - "ek = sympify('p7');\n", - "ti = sympify('p8');\n", - "kj = sympify('p9');\n", - "h2o = sympify('p10');" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# PLC\n", - "\n", - "p0 = sympify('1 - k - ca');\n", - "p1 = sympify('ca');\n", - "p2 = sympify('k');\n", - "\n", - "ca = sympify('p1');\n", - "k = sympify('p2'); \n", - "\n", - "list_sym = [x,c,Q]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# OLIVINE\n", - "\n", - "p0 = sympify('c');\n", - "p1 = sympify('-Q + x');\n", - "p2 = sympify('1 - c - Q - x + c*x');\n", - "p3 = sympify('2*Q + (-c)*x');\n", - "\n", - "x = sympify('(2.0*p1+p3)/(2.0-p0)');\n", - "c = sympify('p0');\n", - "Q = sympify('-p0 - p2 + 1.0 + (p0 - 1.0)*(2.0*p1 + p3)/(2.0 - p0)');\n", - "\n", - "list_sym = [x,c,Q]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST OLIVINE P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.10258677,0.00274599,0.00015588];\n", - " p0 = 0.00275;\n", - " p1 = 0.10243;\n", - " p2 = 0.89479;\n", - " p3 = 0.00003;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# KSP\n", - "\n", - "p0 = sympify('1- ca - na');\n", - "p1 = sympify('na');\n", - "p2 = sympify('ca');\n", - "\n", - "na = sympify('p1');\n", - "ca = sympify('p2');\n", - "\n", - "list_sym = [na,ca]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# CORDIERITE\n", - "\n", - "p0 = sympify('1 - h - x');\n", - "p1 = sympify('x');\n", - "p2 = sympify('h');\n", - "\n", - "x = sympify('p1');\n", - "h = sympify('p2');\n", - "\n", - "list_sym = [x,h]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# EPIDOTE\n", - "\n", - "p0 = sympify('1 - f - Q');\n", - "p1 = sympify('2*Q');\n", - "p2 = sympify('f - Q');\n", - "\n", - "f = sympify('p2 + p1/2.0');\n", - "Q = sympify('p1/2.0');" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# ILMENITE\n", - "\n", - "p0 = sympify('Q');\n", - "p1 = sympify('x - Q');\n", - "p2 = sympify('1 - x');\n", - "\n", - "x = sympify('p1+p0');\n", - "Q = sympify('p0'); \n", - " \n", - "list_sym = [x,Q]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST ILM P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.95945717,0.87287637];\n", - " p0 = 0.87288;\n", - " p1 = 0.08658;\n", - " p2 = 0.04054;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# BIOTITE\n", - "\n", - "p0 = sympify('1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y');\n", - "p1 = sympify('-1/3*Q + x');\n", - "p2 = sympify('Q + (-f)*x + (-t)*x + (-x)*y');\n", - "p3 = sympify('y');\n", - "p4 = sympify('t');\n", - "p5 = sympify('f');\n", - "\n", - "x = sympify('(p0-2.0*p1+p5+p4+p3 -1.0)/(p3+p4+p5-3.0)');\n", - "y = sympify('p3');\n", - "f = sympify('p5');\n", - "t = sympify('p4');\n", - "Q = sympify('3.0*( (p0-2.0*p1+p5+p4+p3 -1.0)/(p3+p4+p5-3.0) -p1)');\n", - "\n", - "list_sym = [x,y,f,t,Q]\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST BI P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.43585955,0.12492358,0.01386294,0.10302766,0.22376818];\n", - " p0 = 0.27854;\n", - " p1 = 0.36127;\n", - " p2 = 0.11837;\n", - " p3 = 0.12492;\n", - " p4 = 0.10303;\n", - " p5 = 0.01386;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# MUSCOVITE\n", - "\n", - "p0 = sympify('-c - f - n + y');\n", - "p1 = sympify('1. - x - y + x*y');\n", - "p2 = sympify('x + (-x)*y');\n", - "p3 = sympify('n');\n", - "p4 = sympify('c');\n", - "p5 = sympify('f');\n", - "\n", - "x = sympify('p2/(1-(p0+p4+p5+p3))');\n", - "y = sympify('p0+p4+p5+p3');\n", - "f = sympify('p5');\n", - "n = sympify('p3');\n", - "c = sympify('p4');\n", - "\n", - "\n", - "list_sym = [x,y,f,n,c]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST MU P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.14210295,0.64449219,0.00749048,0.01148874,0.00453183];\n", - " p0 = 0.62098;\n", - " p1 = 0.30499;\n", - " p2 = 0.05052;\n", - " p3 = 0.01149;\n", - " p4 = 0.00453;\n", - " p5 = 0.00749;\n", - " \n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# GARNET\n", - " \n", - "p0 = sympify('1 - c - cr - x - 4*t + c*x');\n", - "p1 = sympify('x + (-c)*x');\n", - "p2 = sympify('c - f');\n", - "p3 = sympify('f');\n", - "p4 = sympify('cr');\n", - "p5 = sympify('4*t');\n", - "\n", - "x = sympify('(p0+p4+p5+p2+p3-1.0)/(-1.0+p2+p3)');\n", - "c = sympify('p2+p3');\n", - "f = sympify('p3');\n", - "cr = sympify('p4');\n", - "t = sympify('p5/4.0');\n", - "\n", - "\n", - "list_sym = [x,c,f,cr,t]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST G P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.17586527,0.14076493,0.02172293,0.04200490,0.01551612];\n", - " p0 = 0.60406;\n", - " p1 = 0.15111;\n", - " p2 = 0.11904;\n", - " p3 = 0.02172;\n", - " p4 = 0.04200;\n", - " p5 = 0.06206;\n", - "\n", - " \n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# CLINOPYROXENE\n", - "\n", - "p0 = sympify('1 - k - n - o - y');\n", - "p1 = sympify('Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y');\n", - "p2 = sympify('-cr - f + y - 2*t');\n", - "p3 = sympify('cr');\n", - "p4 = sympify('f');\n", - "p5 = sympify('2*t');\n", - "p6 = sympify('n');\n", - "p7 = sympify('o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y');\n", - "p8 = sympify('-x - 2*Q + 2*k*Q + 2*n*Q + (-2*Q)*t + k*x + n*x + o*x + (-t)*x + 2*Q*y + x*y');\n", - "p9 = sympify('k');\n", - "\n", - "x = sympify('(2*p1 + p8)/(p1 - p2 - p3 - p4 - 0.5*p5 - p6 + p7 + p8 - p9 + 1.0)');\n", - "y = sympify('p2 + p3 + p4 + p5');\n", - "o = sympify('p1+p7+p8');\n", - "n = sympify('p6');\n", - "Q = sympify('(p7 + ((2*p1 + p8)/(p1 - p2 - p3 - p4 - 0.5*p5 - p6 + p7 + p8 - p9 + 1.0) - 1.0)*(p1 + p7 + p8))/(-p2 - p3 - p4 - 0.5*p5 - p6 - p9 + 1.0)');\n", - "f = sympify('p4');\n", - "cr = sympify('p3');\n", - "t = sympify('p5/2.0');\n", - "k = sympify('p9');\n", - "\n", - "list_sym = [x,y,o,n,Q,f,cr,t,k]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST CPX P2X ########################\n", - "test = 0\n", - "if test == 1:\n", - " xeos_ref = [0.38552294,0.00708326,0.04959212,0.18271515,-0.02008405,0.03642399,0.00398276,0.00991117,0.00706569];\n", - " p0 = 0.75354;\n", - " p1 = 0.29712;\n", - " p2 = -0.05315;\n", - " p3 = 0.00398;\n", - " p4 = 0.03642;\n", - " p5 = 0.01982;\n", - " p6 = 0.18272;\n", - " p7 = 0.01414;\n", - " p8 = -0.26167;\n", - " p9 = 0.00707;\n", - "if test == 1:\n", - " xeos_ref = [0.09516676,0.09192801,0.20493218,0.12079211,-0.02724966,0.02149974,0.01577012,0.01768745,0.00537929];\n", - " p0 = 0.57697;\n", - " p1 = 0.05431;\n", - " p2 = 0.01928;\n", - " p3 = 0.01577;\n", - " p4 = 0.02150;\n", - " p5 = 0.03537;\n", - " p6 = 0.12079;\n", - " p7 = 0.16364;\n", - " p8 = -0.01301;\n", - " p9 = 0.00538; \n", - " \n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# ORTHOPYROXENE\n", - "\n", - "p0 = sympify('1 - c - j + Q - x - y + (-j)*Q + Q*t + c*x + j*x + (-Q)*y');\n", - "p1 = sympify('Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y');\n", - "p2 = sympify('-2*Q + 2*j*Q + (-2*Q)*t + (-c)*x + (-t)*x + 2*Q*y + x*y');\n", - "p3 = sympify('c');\n", - "p4 = sympify('-cr - f + y - 2*t');\n", - "p5 = sympify('cr');\n", - "p6 = sympify('2*t');\n", - "p7 = sympify('f');\n", - "p8 = sympify('j');\n", - "\n", - "x = sympify('(2.0*p1 + p2)/(p0 + p1 + p2 + 0.5*p6 - 1.0*p8 + 1.0)');\n", - "y = sympify('1.0 - p3 - p8 - p0 - p1 - p2');\n", - "c = sympify('p3');\n", - "Q = sympify('(p1 + p2 + (2.0*p1 + p2)*(p3 + p8 - 1.0)/(p0 + p1 + p2 + 0.5*p6 - 1.0*p8 + 1.0))/(-p0 - p1 - p2 - p3 - 0.5*p6)');\n", - "f = sympify('p7');\n", - "t = sympify('p6/2.0');\n", - "cr = sympify('p5');\n", - "j = sympify('p8');\n", - "\n", - "list_sym = [x,y,c,Q,f,t,cr,j]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST OPX P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.09599589,0.19535458,0.06041204,-0.04521255,0.01964486,0.00586162,0.02337611,0.00924897];\n", - " p0 = 0.60945;\n", - " p1 = 0.04069;\n", - " p2 = 0.08485;\n", - " p3 = 0.06041;\n", - " p4 = 0.14061;\n", - " p5 = 0.02338;\n", - " p6 = 0.01172;\n", - " p7 = 0.01964;\n", - " p8 = 0.00925;\n", - "if test == 1:\n", - " xeos_ref = [0.26373664,0.11085685,0.03384729,-0.15044842,0.02762258,0.00220531,0.00170431,0.00283887];\n", - " p0 = 0.46472;\n", - " p1 = 0.10066;\n", - " p2 = 0.28708;\n", - " p3 = 0.03385;\n", - " p4 = 0.07712;\n", - " p5 = 0.00170;\n", - " p6 = 0.00441;\n", - " p7 = 0.02762;\n", - " p8 = 0.00284;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# SPINEL\n", - "\n", - "p0 = sympify('1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x');\n", - "p1 = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x');\n", - "p2 = sympify('1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y');\n", - "p3 = sympify('-2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y');\n", - "p4 = sympify('1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y');\n", - "p5 = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - "p6 = sympify('c');\n", - "p7 = sympify('t');\n", - "\n", - "x = sympify('(1.0 - p6 - p7 - p0 - p1)/(p7 + 1.0)');\n", - "y = sympify('(p4 + p5)/(1.0 - p6 - p7)');\n", - "c = sympify('p6');\n", - "t = sympify('p7');\n", - "Q1 = sympify('3./2.*p0 - 1./2. + 3./2.*p6 + p7 + ((1.0 - p6 - p7 - p0 - p1)/(p7 + 1.0))/2.*(1.0+p7)');\n", - "Q2 = sympify('((1.0 - p6 - p7 - p0 - p1)/(p7 + 1.0))*(p7 + 1.0) - 3./2.*p3 - 3./2.*p5');\n", - "Q3 = sympify(' -3./2.*p4 + ((p4 + p5)/(1.0 - p6 - p7))*(1./2. -1./2.*p6 - 1./2.*p7)');\n", - "\n", - "list_sym = [x,y,c,t,Q1,Q2,Q3]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST SPN P2X ########################\n", - "test = 3\n", - "if test == 0:\n", - " xeos_ref = [0.14530210,0.01364890,0.04524775,0.00520042,0.50378445,0.08139748,0.02145414];\n", - " p0 = 0.57179;\n", - " p1 = 0.23171;\n", - " p2 = 0.11293;\n", - " p3 = 0.02016;\n", - " p4 = -0.00998;\n", - " p5 = 0.02294;\n", - " p6 = 0.04525;\n", - " p7 = 0.00520;\n", - "if test == 1:\n", - " xeos_ref = [0.85688426,0.92051225,0.00484468,0.21109909,0.13337990,-0.16653942,0.08511600];\n", - " p0 = -0.06925;\n", - " p1 = -0.18447;\n", - " p2 = 0.05106;\n", - " p3 = 0.26497;\n", - " p4 = 0.18383;\n", - " p5 = 0.53790;\n", - " p6 = 0.00484;\n", - " p7 = 0.21110;\n", - "if test == 2:\n", - " xeos_ref = [0.52844102,0.84762361,0.00004243,0.78862374,0.30502434,-0.17570745,0.25381234];\n", - " p0 = -0.30417;\n", - " p1 = -0.42968;\n", - " p2 = 0.30742;\n", - " p3 = 0.45863;\n", - " p4 = -0.10950;\n", - " p5 = 0.28863;\n", - " p6 = 0.00004;\n", - " p7 = 0.78862;\n", - "if test == 3:\n", - " xeos_ref = [+0.126033,+0.040489,+0.114737,+0.004966,+0.505063,+0.070284,+0.052103];\n", - " p0 = -0.627096;\n", - " p1 = 0.627096;\n", - " p2 = 0.450258;\n", - " p3 = 1.450258;\n", - " p4 = 0.116925;\n", - " p5 = -0.0116925;\n", - " p6 = 0.0;\n", - " p7 = 0.0;\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# AMPHIBOLE\n", - "\n", - "p0 = sympify('-1/2*a + c - f - t - y + z');\n", - "p1 = sympify('-1/2*a + f + y - z');\n", - "p2 = sympify('a + (-a)*k');\n", - "p3 = sympify('-f + z');\n", - "p4 = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z');\n", - "p5 = sympify('x - 2*Q2 - 5/2*Q1 + 2*f*Q2 + 2*Q2*t + c*x + (-f)*x + (-t)*x + 2*Q2*y + (-x)*y + x*z');\n", - "p6 = sympify('Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - "p7 = sympify('2*Q2 + 3/2*Q1 + (-2*f)*Q2 + (-2*Q2)*t + (-c)*x + f*x + t*x + (-2*Q2)*y + x*y + (-x)*z');\n", - "p8 = sympify('f');\n", - "p9 = sympify('a*k');\n", - "p10 = sympify('t'); \n", - "\n", - "x = sympify('(-3.5*p5 - 2.0*p6 - 2.5*p7)/(-0.5*p0 + 0.5*p1 + 0.5*p10 + 0.5*p3 - 1.5*p4 - 1.5*p5 - 1.5*p6 - 1.5*p7 + 0.5*p8 - 2.0)');\n", - "y = sympify('(p1-p0 + 1.0-p3-p8-p4-p6-p5-p7 -2*p8 - p10 + 2*(p3 + p8))/2.0');\n", - "z = sympify('p3 + p8');\n", - "a = sympify('p2 + p9');\n", - "k = sympify('p9/(p2+p9)');\n", - "c = sympify('1.0-p3-p8-p4-p6-p5-p7');\n", - "f = sympify('p8');\n", - "t = sympify('p10');\n", - "Q1 = sympify('(-3.5*p5 - 2.0*p6 - 2.5*p7)/(-0.5*p0 + 0.5*p1 + 0.5*p10 + 0.5*p3 - 1.5*p4 - 1.5*p5 - 1.5*p6 - 1.5*p7 + 0.5*p8 - 2.0) -p5 -p7');\n", - "Q2 = sympify('(p5 + p6 - (-3.5*p5 - 2.0*p6 - 2.5*p7)*(0.5*p0 - 0.5*p1 - 0.5*p10 - 0.5*p3 + 0.5*p4 + 0.5*p5 + 0.5*p6 + 0.5*p7 - 0.5*p8 + 0.5)/(-0.5*p0 + 0.5*p1 + 0.5*p10 + 0.5*p3 - 1.5*p4 - 1.5*p5 - 1.5*p6 - 1.5*p7 + 0.5*p8 - 2.0))/(-0.5*p0 + 0.5*p1 + 0.5*p10 + 0.5*p3 - 0.5*p4 - 0.5*p5 - 0.5*p6 - 0.5*p7 + 0.5*p8 - 0.5)');\n", - "\n", - "list_sym = [x,y,z,a,k,c,f,t,Q1,Q2]\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST HB P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.31096027,0.35637250,0.01393143,0.71276684,0.02311393,0.77797423,0.18093683,0.12339657,0.02398983,0.10664980];\n", - " p0 = -0.22518;\n", - " p1 = 0.16699;\n", - " p2 = 0.69629;\n", - " p3 = -0.16701;\n", - " p4 = 0.07121;\n", - " p5 = 0.21941;\n", - " p6 = -0.15009;\n", - " p7 = 0.06756;\n", - " p8 = 0.18094;\n", - " p9 = 0.01647;\n", - " p10 = 0.12340; \n", - " \n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# LIQUID\n", - "\n", - "p0 = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - "p1 = sympify('sl + 3/4*yct*sl + (-yct)');\n", - "p2 = sympify('wo + 3/4*yct*wo + (-yct)');\n", - "p3 = sympify('fo + 3/4*yct*fo');\n", - "p4 = sympify('fa + 3/4*yct*fa');\n", - "p5 = sympify('jd + 3/4*yct*jd');\n", - "p6 = sympify('hm + 3/4*yct*hm');\n", - "p7 = sympify('ek + 3/4*yct*ek');\n", - "p8 = sympify('ti + 3/4*yct*ti');\n", - "p9 = sympify('kj + 3/4*yct*kj');\n", - "p10 = sympify('yct');\n", - "p11 = sympify('h2o + 3/4*yct*h2o');\n", - "\n", - "wo = sympify('(p2+p10)/(1.0+3./4.*p10)');\n", - "sl = sympify('(p1+p10)/(1.0+3./4.*p10)');\n", - "fo = sympify('p3/(1.0+3./4.*p10)');\n", - "fa = sympify('p4/(1.0+3./4.*p10)');\n", - "jd = sympify('p5/(1.0+3./4.*p10)');\n", - "hm = sympify('p6/(1.0+3./4.*p10)');\n", - "ek = sympify('p7/(1.0+3./4.*p10)');\n", - "ti = sympify('p8/(1.0+3./4.*p10)');\n", - "kj = sympify('p9/(1.0+3./4.*p10)');\n", - "yct = sympify('p10');\n", - "h2o = sympify('p11/(1.0+3./4.*p10)');\n", - "\n", - "list_sym = [wo,sl,fo,fa,jd,hm,ek,ti,kj,yct,h2o]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "############################# TEST LIQ P2X ########################\n", - "test = 0\n", - "if test == 0:\n", - " xeos_ref = [0.23136091,0.12504183,0.37708943,0.07771158,0.04138399,0.01589978,0.01804933,0.00828193,0.00165769,0.00073959,0.00000001];\n", - " p0 = 0.10377;\n", - " p1 = 0.12437;\n", - " p2 = 0.23075;\n", - " p3 = 0.37730;\n", - " p4 = 0.07775;\n", - " p5 = 0.04141;\n", - " p6 = 0.01591;\n", - " p7 = 0.01806;\n", - " p8 = 0.00829;\n", - " p9 = 0.00166;\n", - " p10 = 0.00074; \n", - " p11 = 0.00000; \n", - "\n", - "\n", - "display('Residual on x-eos:')\n", - "j = 0;\n", - "for i in list_sym:\n", - " print(eval(str(i)) - xeos_ref[j]);\n", - " j += 1;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/deprecated/PP_IGNEOUS_get_database_634.ipynb b/python/deprecated/PP_IGNEOUS_get_database_634.ipynb deleted file mode 100755 index 2017f0b7..00000000 --- a/python/deprecated/PP_IGNEOUS_get_database_634.ipynb +++ /dev/null @@ -1,373 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# code to generate the C function for endmembers (pure species)\n", - "# Script for igneous database\n", - "\n", - "# last update 22.02.23, NR\n", - "\n", - "# Load needed libraries\n", - "# import nlopt\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import random\n", - "\n", - "# Si 1\n", - "# Ti 2\n", - "# Al 3\n", - "# Cr 19\n", - "# Fe 4\n", - "# Mg 5\n", - "# Mn 6\n", - "# Ca 7\n", - "# Na 8\n", - "# K 9\n", - "# O 10\n", - "# H 11\n", - "\n", - "directory = 'TC_database'\n", - "database = 'tc-ds634.txt'\n", - "pathTC = directory+'/'+database\n", - "out_name = 'MAGEMin_'+database\n", - "\n", - "bar2kbar = 1e-3;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "def func_print(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " txt += str(val)\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# READ Perple_X db to add seismic data (+some new ones)\n", - "\n", - "# ref0: 1 bar, 298.15 K\n", - "path = './Perple_X/hp02ver.dat'\n", - "shift = 7;\n", - "gemPP = open(path, encoding = \"ISO-8859-1\")\n", - "lineP = gemPP.readlines()\n", - "\n", - "# create dictionary to store the shear modulus data along with the composition of the end-members\n", - "emPP = {}\n", - "emTC = {}\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "gemTC = open(pathTC,'r')\n", - "\n", - "for i in range(0,len(lineP)):\n", - "\n", - " if i > shift:\n", - " words0 = lineP[i-shift].split();\n", - " words1 = lineP[i+1-shift].split();\n", - " words2 = lineP[i-1].split()\n", - " words = lineP[i].split()\n", - "\n", - " count0 = len(words0)\n", - " count1 = len(words1)\n", - " count2 = int(len(words2)/3)\n", - " count = len(words)\n", - " \n", - " if count >= 1:\n", - " if words[0] == 'end' and count0 == 0 and count1 > 0:\n", - "\n", - " mu0 = [0.,0.,0.]\n", - " n0 = lineP[i+1-shift].split()\n", - " em_name = n0[0]\n", - " \n", - " c0 = lineP[i+2-shift].split()\n", - " emPP[em_name] = c0;\n", - " emPP[em_name].append(mu0)\n", - " \n", - " for j in range(0,count2):\n", - " emPP[em_name][1][j] = float(words2[(j+1)*3-1])\n", - " \n", - "mu0 = [0.,0.,0.]\n", - "emL2add = ['hemL','eskL','woL','ruL','H2O']\n", - "for i in emL2add:\n", - " emPP[i] = ['-']\n", - " emPP[i].append(mu0) \n", - " emPP[i][1][0] = 1e-16;\n", - " \n", - "#add missing end-members \n", - "emPP['kos'] = emPP['jd'] #Kosmochlor = jadeite. I could not find any new data on shear modulus. \n", - "\n", - "#ADD KNORRINGITE (Dymshits et al., 2014)\n", - "emPP['knor'] = ['Mg3Cr2Si3O12']\n", - "emPP['knor'].append([850000,1.4,-134])\n", - "\n", - "#ADD Picrochromite (Zou et al 2013) -> used Mg2SiO4 !?\n", - "emPP['picr'] = ['MgCr2O4']\n", - "emPP['picr'].append([1090000,0.58,-140])\n", - "\n", - "#ADD Quandelite (Zou et al 2013) -> used MgFeSiO4 !?\n", - "emPP['qnd'] = ['(Mg,Fe3+)2(Ti,Fe3+,Al)O4']\n", - "emPP['qnd'].append([1190000,1.2,-150])\n", - "\n", - "# READ TC database\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "c=1;\n", - "for lineT in gemTC:\n", - " words = lineT.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " emTC[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - " \n", - "for i in emPP:\n", - " if (emPP[i][1][0] > 1e-15):\n", - " emPP[i][1][0] *= bar2kbar;\n", - " emPP[i][1][1] *= bar2kbar;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "#first clean up the end-member file, remove first and last lines of the file\n", - "\n", - "gem = open(pathTC,'r')\n", - "\n", - "#declare endmember structure, name + thermodynamic data\n", - "em = {}\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "c=1;\n", - "for line in gem:\n", - " words = line.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " em[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - "#\"SiO2\",\"Al2O3\",\"CaO\",\"MgO\",\"FeO\",\"K2O\",\"Na2O\",\"TiO2\",\"O\",\"Cr2O3\",\"H2O\" \n", - "apo = [3.0,5.0,2.0,2.0,2.0,3.0,3.0,3.0,1.0,5.0,3.0]; #number of atoms per oxide\n", - "\n", - "# generate the C function\n", - "sp = ' '\n", - "op = ''\n", - "ip = ''\n", - "ip += 'char em_list['+str(len(em)-1)+'][5] = {'\n", - "for ix,i in enumerate(em):\n", - " if ix <(len(em)-1):\n", - " ip += '\"' + str(i)+'\", '\n", - " else:\n", - " ip += '\"' + str(i)+'\"'\n", - "ip += '};'\n", - "\n", - "op += 'struct EM_db arr_em_db['+str(len(em))+'] = {\\n'\n", - "\n", - "for ix,i in enumerate(em):\n", - " op += sp + '{\\n'\n", - " \n", - " op += sp + sp + '\"' + str(i)+'\",\\n'\n", - " for jx,j in enumerate(em[i]):\n", - " if jx == 0:\n", - " #Chemical composition\n", - " el_comp = np.zeros(19);\n", - " chem_comp = np.zeros(11);\n", - "\n", - " y = 1;\n", - " l = len(em[i][0])-1;\n", - "\n", - " while y < l:\n", - " el_comp[int(em[i][0][y])-1] = em[i][0][y+1];\n", - " y = y + 2;\n", - "\n", - " #Normalization of endmember composition\n", - " chem_comp = [el_comp[0], el_comp[2]/2, el_comp[6], el_comp[4], el_comp[3], el_comp[8]/2,el_comp[7]/2, el_comp[1],el_comp[9], el_comp[18]/2,el_comp[10]/2];\n", - "\n", - " if 2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10] != el_comp[8]:\n", - " chem_comp[8] = chem_comp[8] - (2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10]);\n", - " \n", - " apf = sum(np.array(chem_comp)*np.array(apo))\n", - " chem_comp.append(apf)\n", - " \n", - " op += sp+ sp +func_print(chem_comp)+',\\n'\n", - " \n", - " elif jx < 3 and jx > 0:\n", - " if jx == 1:\n", - " op += sp+ sp +func_print(j)+',\\n'\n", - " if jx == 2:\n", - " op += sp+ sp +func_print(j)+',\\n' \n", - " else:\n", - " third_line = [0.0]*11\n", - " for k,val in enumerate(j):\n", - " third_line[k] = val\n", - " op += sp+ sp +func_print(third_line)+',\\n'\n", - " \n", - "\n", - " if i in emPP:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += str(emPP[i][1][j])+','\n", - " else:\n", - " op += str(emPP[i][1][j])\n", - " op += '}\\n'\n", - " else:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += '0.0,'\n", - " else:\n", - " op += '0.0'\n", - " op += '}\\n'\n", - " \n", - " \n", - " \n", - " if ix < len(em)-1:\n", - " op += sp + '},\\n'\n", - " else:\n", - " op += sp + '}\\n'\n", - " \n", - "op += '};\\n\\n'\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "i = 'fo'\n", - "print(em[i])\n", - "\n", - "y = 1;\n", - "l = len(em[i][0])-1;\n", - "\n", - "while y < l:\n", - " print(em[i][0][y+1]);\n", - " y = y + 2;\n", - "\n", - " \n", - "em[i]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "print(op)\n", - "text_file = open(out_name, \"w\")\n", - "n = text_file.write(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.7.3" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/python/deprecated/PP_MP-MB_get_database_62.ipynb b/python/deprecated/PP_MP-MB_get_database_62.ipynb deleted file mode 100755 index cfcd09d8..00000000 --- a/python/deprecated/PP_MP-MB_get_database_62.ipynb +++ /dev/null @@ -1,2422 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [], - "source": [ - "# code to generate the C function for endmembers (pure species)\n", - "# Script for metapelite and metabasite database\n", - "# Here MnO is taken into account while Cr2O3 is not (Cr2O3 is present in the igneous database):\n", - "# In the output, MnO takes the position of Cr2O3\n", - "\n", - "# last update 22.02.23, NR\n", - "\n", - "# Load needed libraries\n", - "# import nlopt\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import random\n", - "\n", - "# Si 1\n", - "# Ti 2\n", - "# Al 3\n", - "# Cr 19\n", - "# Fe 4\n", - "# Mg 5\n", - "# Mn 6\n", - "# Ca 7\n", - "# Na 8\n", - "# K 9\n", - "# O 10\n", - "# H 11\n", - "\n", - "directory = 'TC_database'\n", - "database = 'tc-ds62.txt'\n", - "pathTC = directory+'/'+database\n", - "out_name = 'MAGEMin_'+database\n", - "\n", - "bar2kbar = 1e-3;" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "def func_print(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " txt += str(val)\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# READ Perple_X db to add seismic data (+some new ones)\n", - "\n", - "# ref0: 1 bar, 298.15 K\n", - "path = './Perple_X/hp02ver.dat'\n", - "shift = 7;\n", - "gemPP = open(path, encoding = \"ISO-8859-1\")\n", - "lineP = gemPP.readlines()\n", - "\n", - "# create dictionary to store the shear modulus data along with the composition of the end-members\n", - "emPP = {}\n", - "emTC = {}\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "gemTC = open(pathTC,'r')\n", - "\n", - "for i in range(0,len(lineP)):\n", - "\n", - " if i > shift:\n", - " words0 = lineP[i-shift].split();\n", - " words1 = lineP[i+1-shift].split();\n", - " words2 = lineP[i-1].split()\n", - " words = lineP[i].split()\n", - "\n", - " count0 = len(words0)\n", - " count1 = len(words1)\n", - " count2 = int(len(words2)/3)\n", - " count = len(words)\n", - " \n", - " if count >= 1:\n", - " if words[0] == 'end' and count0 == 0 and count1 > 0:\n", - "\n", - " mu0 = [0.,0.,0.]\n", - " n0 = lineP[i+1-shift].split()\n", - " em_name = n0[0]\n", - " \n", - " c0 = lineP[i+2-shift].split()\n", - " emPP[em_name] = c0;\n", - " emPP[em_name].append(mu0)\n", - " \n", - " for j in range(0,count2):\n", - " emPP[em_name][1][j] = float(words2[(j+1)*3-1])\n", - " \n", - "mu0 = [0.,0.,0.]\n", - "emL2add = ['hemL','eskL','woL','ruL','H2O']\n", - "for i in emL2add:\n", - " emPP[i] = ['-']\n", - " emPP[i].append(mu0) \n", - " emPP[i][1][0] = 1e-16;\n", - " \n", - "#add missing end-members \n", - "emPP['kos'] = emPP['jd'] #Kosmochlor = jadeite. I could not find any new data on shear modulus. \n", - "\n", - "#ADD KNORRINGITE (Dymshits et al., 2014)\n", - "emPP['knor'] = ['Mg3Cr2Si3O12']\n", - "emPP['knor'].append([850000,1.4,-134])\n", - "\n", - "#ADD Picrochromite (Zou et al 2013) -> used Mg2SiO4 !?\n", - "emPP['picr'] = ['MgCr2O4']\n", - "emPP['picr'].append([1090000,0.58,-140])\n", - "\n", - "#ADD Quandelite (Zou et al 2013) -> used MgFeSiO4 !?\n", - "emPP['qnd'] = ['(Mg,Fe3+)2(Ti,Fe3+,Al)O4']\n", - "emPP['qnd'].append([1190000,1.2,-150])\n", - "\n", - "# READ TC database\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "c=1;\n", - "for lineT in gemTC:\n", - " words = lineT.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " emTC[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - " \n", - "for i in emPP:\n", - " if (emPP[i][1][0] > 1e-15):\n", - " emPP[i][1][0] *= bar2kbar;\n", - " emPP[i][1][1] *= bar2kbar;" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "#first clean up the end-member file, remove first and last lines of the file\n", - "\n", - "gem = open(pathTC,'r')\n", - "\n", - "#declare endmember structure, name + thermodynamic data\n", - "em = {}\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "c=1;\n", - "for line in gem:\n", - " words = line.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " em[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - "#\"SiO2\",\"Al2O3\",\"CaO\",\"MgO\",\"FeO\",\"K2O\",\"Na2O\",\"TiO2\",\"O\",\"MnO\",\"H2O\" \n", - "apo = [3.0,5.0,2.0,2.0,2.0,3.0,3.0,3.0,1.0,2.0,3.0]; #number of atoms per oxide\n", - "n_O = [2.0,3.0,1.0,1.0,1.0,1.0,1.0,2.0,1.0,1.0,1.0]\n", - "\n", - "# generate the C function\n", - "sp = ' '\n", - "op = ''\n", - "ip = ''\n", - "ip += 'char em_list['+str(len(em)-1)+'][5] = {'\n", - "for ix,i in enumerate(em):\n", - " if ix <(len(em)-1):\n", - " ip += '\"' + str(i)+'\", '\n", - " else:\n", - " ip += '\"' + str(i)+'\"'\n", - "ip += '};'\n", - "\n", - "op += 'struct EM_db arr_em_db_tc_ds62['+str(len(em))+'] = {\\n'\n", - "\n", - "for ix,i in enumerate(em):\n", - " op += sp + '{\\n'\n", - " \n", - " op += sp + sp + '\"' + str(i)+'\",\\n'\n", - " for jx,j in enumerate(em[i]):\n", - " if jx == 0:\n", - " #Chemical composition\n", - " el_comp = np.zeros(19);\n", - " chem_comp = np.zeros(11);\n", - "\n", - " y = 1;\n", - " l = len(em[i][0])-1;\n", - "\n", - " while y < l:\n", - " el_comp[int(em[i][0][y])-1] = em[i][0][y+1];\n", - " y = y + 2;\n", - "\n", - " #Normalization of endmember composition\n", - " chem_comp = [el_comp[0], el_comp[2]/2, el_comp[6], el_comp[4], el_comp[3], el_comp[8]/2,el_comp[7]/2, el_comp[1],el_comp[9], el_comp[5],el_comp[10]/2];\n", - "\n", - " if 2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + chem_comp[9]+ chem_comp[10] != el_comp[8]:\n", - " chem_comp[8] = chem_comp[8] - (2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + chem_comp[9]+ chem_comp[10]);\n", - " \n", - " apf = sum(np.array(chem_comp)*np.array(apo))\n", - " chem_comp.append(apf)\n", - " \n", - " op += sp+ sp +func_print(chem_comp)+',\\n'\n", - " \n", - " elif jx < 3 and jx > 0:\n", - " if jx == 1:\n", - " op += sp+ sp +func_print(j)+',\\n'\n", - " if jx == 2:\n", - " op += sp+ sp +func_print(j)+',\\n' \n", - " else:\n", - " third_line = [0.0]*11\n", - " for k,val in enumerate(j):\n", - " third_line[k] = val\n", - " op += sp+ sp +func_print(third_line)+',\\n'\n", - " \n", - "\n", - " if i in emPP:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += str(emPP[i][1][j])+','\n", - " else:\n", - " op += str(emPP[i][1][j])\n", - " op += '}\\n'\n", - " else:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += '0.0,'\n", - " else:\n", - " op += '0.0'\n", - " op += '}\\n'\n", - " \n", - " \n", - " \n", - " if ix < len(em)-1:\n", - " op += sp + '},\\n'\n", - " else:\n", - " op += sp + '}\\n'\n", - " \n", - "op += '};\\n\\n'\n" - ] - }, - { - "cell_type": "code", - "execution_count": 9, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "struct EM_db arr_em_db_tc_ds62[256] = {\n", - " {\n", - " \"fo\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2172.59, 0.0951, 4.366},\n", - " {0.2333, 1.494e-06, -603.8, -1.8697},\n", - " {2.85e-05, 1285.0, 3.84, -0.003, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {810.0,0.00182,-140.0}\n", - " },\n", - " {\n", - " \"fa\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1477.72, 0.151, 4.631},\n", - " {0.2011, 1.733e-05, -1960.6, -0.9009},\n", - " {2.82e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"teph\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 7.0},\n", - " {-1733.97, 0.1559, 4.899},\n", - " {0.2196, 0.0, -1292.7, -1.3083},\n", - " {2.86e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"lrn\",\n", - " {1.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2306.92, 0.1276, 5.16},\n", - " {0.2475, -3.206e-06, 0.0, -2.0519},\n", - " {2.9e-05, 985.0, 4.07, -0.0041, 1.0, 1710.0, 0.01003, 0.05, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"mont\",\n", - " {1.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2251.26, 0.1095, 5.148},\n", - " {0.2507, -1.0433e-05, -797.2, -1.9961},\n", - " {2.87e-05, 1134.0, 3.87, -0.0034, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"chum\",\n", - " {4.0, 0.0, 0.0, 9.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 33.0},\n", - " {-9613.54, 0.4405, 19.801},\n", - " {1.071, -1.6533e-05, -7899.6, -7.3739},\n", - " {3.2e-05, 1199.0, 4.58, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"chdr\",\n", - " {2.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 19.0},\n", - " {-5254.89, 0.26, 11.084},\n", - " {0.625, -1.088e-06, -2259.9, -4.9107},\n", - " {1.82e-05, 1161.0, 4.8, -0.0041, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mwd\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2138.52, 0.0939, 4.051},\n", - " {0.2087, 3.942e-06, -1709.5, -1.3028},\n", - " {2.37e-05, 1726.0, 3.84, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fwd\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1467.9, 0.146, 4.321},\n", - " {0.2011, 1.733e-05, -1960.6, -0.9009},\n", - " {2.73e-05, 1690.0, 4.35, -0.0026, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mrw\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2127.68, 0.09, 3.949},\n", - " {0.2133, 2.69e-06, -1410.4, -1.4959},\n", - " {2.01e-05, 1781.0, 4.35, -0.0024, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"frw\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1471.76, 0.14, 4.203},\n", - " {0.1668, 4.261e-05, -1705.4, -0.5414},\n", - " {2.22e-05, 1977.0, 4.92, -0.0025, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mpv\",\n", - " {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1443.03, 0.0626, 2.445},\n", - " {0.1493, 2.918e-06, -2983.0, -0.7991},\n", - " {1.87e-05, 2510.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fpv\",\n", - " {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1084.64, 0.091, 2.548},\n", - " {0.1332, 1.083e-05, -3661.4, -0.3147},\n", - " {1.87e-05, 2810.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"apv\",\n", - " {0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1646.63, 0.0518, 2.54},\n", - " {0.1395, 5.89e-06, -2460.6, -0.5892},\n", - " {1.8e-05, 2030.0, 4.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"cpv\",\n", - " {1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1541.73, 0.0735, 2.745},\n", - " {0.1593, 0.0, -967.3, -1.0754},\n", - " {1.87e-05, 2360.0, 3.9, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mak\",\n", - " {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1490.87, 0.0593, 2.635},\n", - " {0.1478, 2.015e-06, -2395.0, -0.8018},\n", - " {2.12e-05, 2110.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fak\",\n", - " {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1142.14, 0.0915, 2.76},\n", - " {0.1003, 1.3328e-05, -4364.9, 0.4198},\n", - " {2.12e-05, 2180.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"maj\",\n", - " {4.0, 0.0, 0.0, 4.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6050.4, 0.2552, 11.457},\n", - " {0.7136, -9.97e-07, -1158.2, -6.6223},\n", - " {1.83e-05, 1600.0, 4.56, -0.0028, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"py\",\n", - " {3.0, 1.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6281.96, 0.2695, 11.313},\n", - " {0.6335, 0.0, -5196.1, -4.3152},\n", - " {2.37e-05, 1743.0, 4.05, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {926.9,0.00147,-87.0}\n", - " },\n", - " {\n", - " \"alm\",\n", - " {3.0, 1.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-5260.7, 0.342, 11.525},\n", - " {0.6773, 0.0, -3772.7, -5.044},\n", - " {2.12e-05, 1900.0, 2.98, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {955.4,0.0014,-109.0}\n", - " },\n", - " {\n", - " \"spss\",\n", - " {3.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 20.0},\n", - " {-5693.49, 0.3353, 11.792},\n", - " {0.6469, 0.0, -4525.8, -4.4528},\n", - " {2.27e-05, 1740.0, 6.68, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {955.4,0.0014,-109.0}\n", - " },\n", - " {\n", - " \"gr\",\n", - " {3.0, 1.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6643.01, 0.255, 12.535},\n", - " {0.626, 0.0, -5779.2, -4.0029},\n", - " {2.2e-05, 1720.0, 5.53, -0.0032, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1070.0,0.0016,-120.0}\n", - " },\n", - " {\n", - " \"andr\",\n", - " {3.0, 0.0, 3.0, 0.0, 2.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 20.0},\n", - " {-5769.1, 0.3164, 13.204},\n", - " {0.6386, 0.0, -4955.1, -3.9892},\n", - " {2.86e-05, 1588.0, 5.68, -0.0036, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1070.0,0.0016,-120.0}\n", - " },\n", - " {\n", - " \"knor\",\n", - " {3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 18.0},\n", - " {-5687.71, 0.317, 11.738},\n", - " {0.613, 3.606e-06, -4178.0, -3.7294},\n", - " {2.37e-05, 1743.0, 4.05, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {850.0,0.0014,-134}\n", - " },\n", - " {\n", - " \"osma\",\n", - " {10.0, 2.5, 0.0, 2.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0},\n", - " {-14896.31, 0.755, 37.893},\n", - " {1.5407, -1.1359e-05, -10339.0, -11.699},\n", - " {4.7e-06, 1290.0, 4.1, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"osmm\",\n", - " {11.0, 1.5, 0.0, 3.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0},\n", - " {-14786.74, 0.74, 38.44},\n", - " {1.5255, -1.0267e-05, -10538.0, -11.337},\n", - " {4.7e-06, 1290.0, 4.1, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"osfa\",\n", - " {10.0, 2.5, 0.0, 0.0, 2.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0},\n", - " {-14215.49, 0.78, 38.45},\n", - " {1.5586, -1.1359e-05, -9476.5, -11.845},\n", - " {4.9e-06, 1290.0, 4.1, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"vsv\",\n", - " {18.0, 5.5, 19.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.5, 137.0},\n", - " {-42345.82, 1.89, 85.2},\n", - " {4.488, -5.7952e-05, -22269.3, -33.478},\n", - " {2.75e-05, 1255.0, 4.8, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {612.0,0.0009714000000000001,-106.0}\n", - " },\n", - " {\n", - " \"and\",\n", - " {1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 8.0},\n", - " {-2588.67, 0.0927, 5.153},\n", - " {0.2773, -6.588e-06, -1914.1, -2.2656},\n", - " {1.81e-05, 1442.0, 6.89, -0.0048, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {612.0,0.0009714000000000001,-106.0}\n", - " },\n", - " {\n", - " \"ky\",\n", - " {1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 8.0},\n", - " {-2592.97, 0.0835, 4.414},\n", - " {0.2794, -7.124e-06, -2055.6, -2.2894},\n", - " {1.92e-05, 1601.0, 4.05, -0.0025, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {966.0,0.002,-15.0}\n", - " },\n", - " {\n", - " \"sill\",\n", - " {1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 8.0},\n", - " {-2585.79, 0.0954, 4.986},\n", - " {0.2802, -6.9e-06, -1375.7, -2.3994},\n", - " {1.12e-05, 1640.0, 5.06, -0.0031, 2.0, 4.75, 0.01, 4.75, 0.01, 1.0, 0.25},\n", - " {929.0,0.002,-15.0}\n", - " },\n", - " {\n", - " \"smul\",\n", - " {1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 8.0},\n", - " {-2569.21, 0.1015, 4.987},\n", - " {0.2802, -6.9e-06, -1375.7, -2.3994},\n", - " {1.36e-05, 1740.0, 4.0, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"amul\",\n", - " {0.5, 1.25, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.75},\n", - " {-2485.53, 0.113, 5.083},\n", - " {0.2448, 9.68e-07, -2533.3, -1.6416},\n", - " {1.36e-05, 1740.0, 4.0, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"tpz\",\n", - " {1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 11.0},\n", - " {-2900.71, 0.1005, 5.339},\n", - " {0.3877, -7.12e-06, -857.2, -3.7442},\n", - " {1.57e-05, 1315.0, 4.06, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {966.0,0.002,-15.0}\n", - " },\n", - " {\n", - 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" {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"mcar\",\n", - " {2.0, 1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 19.0},\n", - " {-4771.05, 0.2215, 10.59},\n", - " {0.683, -1.4054e-05, 291.0, -6.9764},\n", - " {2.43e-05, 525.0, 4.14, -0.0079, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"fcar\",\n", - " {2.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 19.0},\n", - " {-4411.44, 0.2511, 10.695},\n", - " {0.6866, -1.2415e-05, 186.0, -6.884},\n", - " {2.21e-05, 525.0, 4.14, -0.0079, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"deer\",\n", - " {12.0, 0.0, 0.0, 0.0, 18.0, 0.0, 0.0, 0.0, 3.0, 0.0, 5.0, 90.0},\n", - " {-18341.4, 1.65, 55.74},\n", - " {3.1644, -2.7883e-05, -5039.1, -26.721},\n", - " {2.75e-05, 630.0, 4.12, -0.0065, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"mu\",\n", - " {3.0, 1.5, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 1.0, 21.0},\n", - " {-5976.51, 0.292, 14.083},\n", - " {0.7564, -1.984e-05, -2170.0, -6.9792},\n", - " {3.07e-05, 490.0, 4.15, -0.0085, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {353.0,0.00121,-54.0}\n", - " },\n", - " {\n", - " \"cel\",\n", - " {4.0, 0.5, 0.0, 1.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 1.0, 21.0},\n", - " {-5834.84, 0.29, 13.957},\n", - " {0.7412, -1.8748e-05, -2368.8, -6.6169},\n", - " {3.07e-05, 700.0, 4.11, -0.0059, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {353.0,0.00121,-54.0}\n", - " },\n", - " {\n", - " \"fcel\",\n", - " {4.0, 0.5, 0.0, 0.0, 1.0, 0.5, 0.0, 0.0, 0.0, 0.0, 1.0, 21.0},\n", - " {-5468.49, 0.33, 14.07},\n", - " {0.7563, -1.9147e-05, -1586.1, -6.9287},\n", - " {3.18e-05, 700.0, 4.11, -0.0059, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {353.0,0.00121,-54.0}\n", - " },\n", - " {\n", - " \"pa\",\n", - " {3.0, 1.5, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 1.0, 21.0},\n", - " {-5942.84, 0.277, 13.211},\n", - " {0.803, -3.158e-05, 217.0, -8.151},\n", - " {3.7e-05, 515.0, 6.51, -0.0126, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {353.0,0.00121,-54.0}\n", - " },\n", - " {\n", - " \"ma\",\n", - " {2.0, 2.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 21.0},\n", - " {-6242.07, 0.265, 12.964},\n", - " {0.7444, -1.68e-05, -2074.4, -6.7832},\n", - " {2.33e-05, 1000.0, 4.08, -0.0041, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {353.0,0.00121,-54.0}\n", - " },\n", - " {\n", - " \"phl\",\n", - " {3.0, 0.5, 0.0, 3.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 1.0, 22.0},\n", - " {-6214.88, 0.326, 14.964},\n", - " {0.7703, -3.6939e-05, -2328.9, -6.5316},\n", - " {3.8e-05, 513.0, 7.33, -0.0143, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {274.0,0.002,-50.0}\n", - " },\n", - " {\n", - " \"ann\",\n", - " {3.0, 0.5, 0.0, 0.0, 3.0, 0.5, 0.0, 0.0, 0.0, 0.0, 1.0, 22.0},\n", - " {-5143.72, 0.42, 15.432},\n", - " {0.8157, -3.4861e-05, 19.8, -7.4667},\n", - " {3.8e-05, 513.0, 7.33, -0.0143, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {274.0,0.002,-50.0}\n", - " },\n", - " {\n", - " \"mnbi\",\n", - " {3.0, 0.5, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 3.0, 1.0, 22.0},\n", - " {-5477.52, 0.433, 15.264},\n", - " {0.8099, -5.9213e-05, -1514.4, -6.9987},\n", - " {3.8e-05, 530.0, 7.33, -0.0143, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {274.0,0.002,-50.0}\n", - " },\n", - " {\n", - " \"east\",\n", - " {2.0, 1.5, 0.0, 2.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 1.0, 22.0},\n", - " {-6330.38, 0.318, 14.738},\n", - " {0.7855, -3.8031e-05, -2130.3, -6.8937},\n", - " {3.8e-05, 530.0, 7.33, -0.0143, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {274.0,0.002,-50.0}\n", - " },\n", - " {\n", - " \"naph\",\n", - " {3.0, 0.5, 0.0, 3.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 1.0, 22.0},\n", - " {-6172.01, 0.318, 14.45},\n", - " {0.7735, -4.0229e-05, -2597.9, -6.5126},\n", - " {3.28e-05, 513.0, 7.33, -0.0143, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {274.0,0.002,-50.0}\n", - " },\n", - " {\n", - " \"clin\",\n", - " {3.0, 1.0, 0.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 36.0},\n", - " {-8909.16, 0.437, 21.14},\n", - " {1.1708, -1.508e-06, -3825.8, -10.315},\n", - " {2.04e-05, 870.0, 4.09, -0.0047, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {405.0,0.00120881,-54.0}\n", - " },\n", - " {\n", - " \"ames\",\n", - " {2.0, 2.0, 0.0, 4.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 36.0},\n", - " {-9040.46, 0.412, 20.71},\n", - " {1.186, -2.599e-06, -3627.2, -10.677},\n", - " {2e-05, 870.0, 4.09, -0.0047, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {405.0,0.00120881,-54.0}\n", - " },\n", - " {\n", - " \"afchl\",\n", - " {4.0, 0.0, 0.0, 6.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 36.0},\n", - " {-8727.86, 0.439, 21.57},\n", - " {1.155, -4.17e-07, -4024.4, -9.9529},\n", - " {2.04e-05, 870.0, 4.09, -0.0047, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {405.0,0.00120881,-54.0}\n", - " },\n", - " {\n", - " \"daph\",\n", - " {3.0, 1.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 36.0},\n", - " {-7116.91, 0.584, 21.62},\n", - " {1.192, -5.94e-06, -4826.4, -9.7683},\n", - " {2.27e-05, 870.0, 4.09, -0.0047, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {405.0,0.00120881,-54.0}\n", - " },\n", - " {\n", - " \"mnchl\",\n", - " {3.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0, 4.0, 36.0},\n", - " {-7702.32, 0.595, 22.59},\n", - " {1.1365, -5.243e-06, -5548.1, -8.9115},\n", - " {2.23e-05, 870.0, 4.09, -0.0047, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {405.0,0.00120881,-54.0}\n", - " },\n", - " {\n", - " \"sud\",\n", - " {3.0, 2.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 35.0},\n", - " {-8626.54, 0.395, 20.3},\n", - " {1.4361, -4.8749e-05, -2748.5, -13.764},\n", - " {1.99e-05, 870.0, 4.09, -0.0047, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {405.0,0.00120881,-54.0}\n", - " },\n", - " {\n", - " \"fsud\",\n", - " {3.0, 2.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 35.0},\n", - " {-7899.85, 0.456, 20.4},\n", - " {1.4663, -4.7365e-05, -1182.8, -14.388},\n", - " {2.08e-05, 870.0, 4.09, -0.0047, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {405.0,0.00120881,-54.0}\n", - " },\n", - " {\n", - " \"prl\",\n", - " {4.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 20.0},\n", - " {-5640.61, 0.239, 12.804},\n", - " {0.7845, -4.2948e-05, 1251.0, -8.4959},\n", - " {4.5e-05, 370.0, 10.0, -0.0271, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {405.0,0.00120881,-54.0}\n", - " },\n", - " {\n", - " \"ta\",\n", - " {4.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 21.0},\n", - " {-5897.17, 0.259, 13.665},\n", - " {0.6222, 0.0, -6385.5, -3.9163},\n", - " {1.8e-05, 430.0, 6.17, -0.0144, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {226.0,0.0035299999999999997,-104.8}\n", - " },\n", - " {\n", - " \"fta\",\n", - " {4.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 21.0},\n", - " {-4798.54, 0.352, 14.225},\n", - " {0.5797, 3.9494e-05, -6459.3, -3.0881},\n", - " {1.8e-05, 430.0, 6.17, -0.0144, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {226.0,0.0035299999999999997,-104.8}\n", - " },\n", - " {\n", - " \"tats\",\n", - " {3.0, 1.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 21.0},\n", - " {-6001.29, 0.259, 13.51},\n", - " {0.5495, 3.6324e-05, -8606.6, -2.5153},\n", - " {1.8e-05, 430.0, 6.17, -0.0144, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {226.0,0.0035299999999999997,-104.8}\n", - " },\n", - " {\n", - " \"tap\",\n", - 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" {0.0, 0.0001913, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0306, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"K+\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-252.17, 0.10104, 0.906},\n", - " {0.0, 7.27e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0072, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Ca++\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-543.3, -0.0565, -1.806},\n", - " {0.0, -6.9e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0463, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Mg++\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-465.96, -0.1381, -2.155},\n", - " {0.0, -4.62e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0265, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Fe++\",\n", - " {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-90.42, -0.10711, -2.22},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0339, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Al+++\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.5, 0.0, 0.0, 1.0},\n", - " {-527.23, -0.3163, -4.44},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.1427, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CO3--\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 3.0},\n", - " {-675.23, -0.05, -0.502},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.2908, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"AlOH3\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.5, 7.0},\n", - " {-1251.85, 0.0536, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.1015, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"AlOH4-\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 2.0, 9.0},\n", - " {-1495.78, 0.1269, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0965, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"KOH\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 1.0, 0.0, 0.5, 4.0},\n", - " {-473.62, 0.10962, -0.8},\n", - " {0.0, 9.45e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0293, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-162.13, 0.05673, 1.779},\n", - " {0.0, 9.03e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.054, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"KCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-400.03, 0.18481, 4.409},\n", - " {0.0, 5.43e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.038, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"NaCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-399.88, 0.12609, 2.226},\n", - " {0.0, 0.0001913, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CaCl2\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-877.06, 0.046, 3.26},\n", - " {0.0, 0.0001369, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0343, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CaCl+\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-701.28, 0.02736, 0.574},\n", - " {0.0, -6.9e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.04, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"MgCl2\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-796.08, -0.02243, 2.92},\n", - " {0.0, 0.0002399, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0186, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"MgCl+\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-632.48, -0.08137, 0.126},\n", - " {0.0, -4.62e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.1126, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"FeCl2\",\n", - " {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-375.34, 0.10988, 2.7},\n", - " {0.0, 0.0004503, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0124, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"aqSi\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0},\n", - " {-887.83, 0.04635, 1.832},\n", - " {0.0, 0.0001775, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0283, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HS-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-16.11, 0.0682, 2.065},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.092, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HSO3-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.5, 0.0, 0.5, 4.0},\n", - " {-626.22, 0.13975, 3.33},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0058, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"SO42-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 0.0, 0.0, 4.0},\n", - " {-909.6, 0.01883, 1.388},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.268, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HSO4-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.5, 0.0, 0.5, 5.0},\n", - " {-889.1, 0.12552, 3.52},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.022, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " }\n", - "};\n", - "\n", - "\n" - ] - } - ], - "source": [ - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.12" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/python/deprecated/PP_get_database_634.ipynb b/python/deprecated/PP_get_database_634.ipynb deleted file mode 100755 index 130018fa..00000000 --- a/python/deprecated/PP_get_database_634.ipynb +++ /dev/null @@ -1,2680 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [], - "source": [ - "# code to generate the C function for endmembers (pure species)\n", - "\n", - "# last update 25.01.22, NR\n", - "\n", - "# Load needed libraries\n", - "# import nlopt\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import random\n", - "\n", - "directory = 'database_Igneous_H2018'\n", - "database = 'tc-ds634.txt'\n", - "pathTC = directory+'/'+database\n", - "out_name = 'MAGEMin_'+database\n", - "\n", - "bar2kbar = 1e-3;" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "def func_print(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " txt += str(val)\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# READ Perple_X db to add seismic data (+some new ones)\n", - "\n", - "# ref0: 1 bar, 298.15 K\n", - "path = './Perple_X/hp02ver.dat'\n", - "shift = 7;\n", - "gemPP = open(path, encoding = \"ISO-8859-1\")\n", - "lineP = gemPP.readlines()\n", - "\n", - "# create dictionary to store the shear modulus data along with the composition of the end-members\n", - "emPP = {}\n", - "emTC = {}\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "gemTC = open(pathTC,'r')\n", - "\n", - "for i in range(0,len(lineP)):\n", - "\n", - " if i > shift:\n", - " words0 = lineP[i-shift].split();\n", - " words1 = lineP[i+1-shift].split();\n", - " words2 = lineP[i-1].split()\n", - " words = lineP[i].split()\n", - "\n", - " count0 = len(words0)\n", - " count1 = len(words1)\n", - " count2 = int(len(words2)/3)\n", - " count = len(words)\n", - " \n", - " if count >= 1:\n", - " if words[0] == 'end' and count0 == 0 and count1 > 0:\n", - "\n", - " mu0 = [0.,0.,0.]\n", - " n0 = lineP[i+1-shift].split()\n", - " em_name = n0[0]\n", - " \n", - " c0 = lineP[i+2-shift].split()\n", - " emPP[em_name] = c0;\n", - " emPP[em_name].append(mu0)\n", - " \n", - " for j in range(0,count2):\n", - " emPP[em_name][1][j] = float(words2[(j+1)*3-1])\n", - " \n", - "mu0 = [0.,0.,0.]\n", - "emL2add = ['hemL','eskL','woL','ruL','H2O']\n", - "for i in emL2add:\n", - " emPP[i] = ['-']\n", - " emPP[i].append(mu0) \n", - " emPP[i][1][0] = 1e-16;\n", - " \n", - "#add missing end-members \n", - "emPP['kos'] = emPP['jd'] #Kosmochlor = jadeite. I could not find any new data on shear modulus. \n", - "\n", - "#ADD KNORRINGITE (Dymshits et al., 2014)\n", - "emPP['knor'] = ['Mg3Cr2Si3O12']\n", - "emPP['knor'].append([850000,1.4,-134])\n", - "\n", - "#ADD Picrochromite (Zou et al 2013) -> used Mg2SiO4 !?\n", - "emPP['picr'] = ['MgCr2O4']\n", - "emPP['picr'].append([1090000,0.58,-140])\n", - "\n", - "#ADD Quandelite (Zou et al 2013) -> used MgFeSiO4 !?\n", - "emPP['qnd'] = ['(Mg,Fe3+)2(Ti,Fe3+,Al)O4']\n", - "emPP['qnd'].append([1190000,1.2,-150])\n", - "\n", - "# READ TC database\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "c=1;\n", - "for lineT in gemTC:\n", - " words = lineT.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " emTC[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - " \n", - "for i in emPP:\n", - " if (emPP[i][1][0] > 1e-15):\n", - " emPP[i][1][0] *= bar2kbar;\n", - " emPP[i][1][1] *= bar2kbar;" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "#first clean up the end-member file, remove first and last lines of the file\n", - "\n", - "gem = open(pathTC,'r')\n", - "\n", - "#declare endmember structure, name + thermodynamic data\n", - "em = {}\n", - "new_content = [[] for x in range(4)] #create 2d array with 4 lines and unspecified column number\n", - "\n", - "#read thermocalc endmember file and fill endmember structure\n", - "c=1;\n", - "for line in gem:\n", - " words = line.split()\n", - " count = len(words)\n", - "\n", - " if c == 1: #attribute endmember name to the dictionary\n", - " name0 = words[0]\n", - " content = np.asarray(words[1:count]) \n", - " new_content[0] = [float(i) for i in content]\n", - " elif c > 1 and c < 5: #attribute thermodynamic data to the endmember dictionary entry\n", - " content = np.asarray(words[0:count]) \n", - " new_content[c-1] = [float(i) for i in content] \n", - "\n", - " em[name0] = new_content[0:4]\n", - "\n", - " c+=1\n", - " if c == 5:\n", - " c = 1\n", - " \n", - "apo = [3.0,5.0,2.0,2.0,2.0,3.0,3.0,3.0,1.0,5.0,3.0]; #number of atoms per oxide\n", - "\n", - "# generate the C function\n", - "sp = ' '\n", - "op = ''\n", - "ip = ''\n", - "ip += 'char em_list['+str(len(em)-1)+'][5] = {'\n", - "for ix,i in enumerate(em):\n", - " if ix <(len(em)-1):\n", - " ip += '\"' + str(i)+'\", '\n", - " else:\n", - " ip += '\"' + str(i)+'\"'\n", - "ip += '};'\n", - "\n", - "op += 'struct em_db arr_em_db['+str(len(em))+'] = {\\n'\n", - "\n", - "for ix,i in enumerate(em):\n", - " op += sp + '{\\n'\n", - " \n", - " op += sp + sp + '\"' + str(i)+'\",\\n'\n", - " for jx,j in enumerate(em[i]):\n", - " if jx == 0:\n", - " #Chemical composition\n", - " el_comp = np.zeros(19);\n", - " chem_comp = np.zeros(11);\n", - "\n", - " y = 1;\n", - " l = len(em[i][0])-1;\n", - "\n", - " while y < l:\n", - " el_comp[int(em[i][0][y])-1] = em[i][0][y+1];\n", - " y = y + 2;\n", - "\n", - " #Normalization of endmember composition\n", - " chem_comp = [el_comp[0], el_comp[2]/2, el_comp[6], el_comp[4], el_comp[3], el_comp[8]/2,el_comp[7]/2, el_comp[1],el_comp[9], el_comp[18]/2,el_comp[10]/2];\n", - "\n", - " if 2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10] != el_comp[8]:\n", - " chem_comp[8] = chem_comp[8] - (2*chem_comp[0] + 3*chem_comp[1] + chem_comp[2] + chem_comp[3] + chem_comp[4] + chem_comp[5] + chem_comp[6] + 2*chem_comp[7] + 3*chem_comp[9]+ chem_comp[10]);\n", - " \n", - " apf = sum(np.array(chem_comp)*np.array(apo))\n", - " chem_comp.append(apf)\n", - " \n", - " op += sp+ sp +func_print(chem_comp)+',\\n'\n", - " \n", - " elif jx < 3 and jx > 0:\n", - " if jx == 1:\n", - " op += sp+ sp +func_print(j)+',\\n'\n", - " if jx == 2:\n", - " op += sp+ sp +func_print(j)+',\\n' \n", - " else:\n", - " third_line = [0.0]*11\n", - " for k,val in enumerate(j):\n", - " third_line[k] = val\n", - " op += sp+ sp +func_print(third_line)+',\\n'\n", - " \n", - "\n", - " if i in emPP:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += str(emPP[i][1][j])+','\n", - " else:\n", - " op += str(emPP[i][1][j])\n", - " op += '}\\n'\n", - " else:\n", - " op += sp + sp + '{'\n", - " for j in range(0,3): \n", - " if j < 2:\n", - " op += '0.0,'\n", - " else:\n", - " op += '0.0'\n", - " op += '}\\n'\n", - " \n", - " \n", - " \n", - " if ix < len(em)-1:\n", - " op += sp + '},\\n'\n", - " else:\n", - " op += sp + '}\\n'\n", - " \n", - "op += '};\\n\\n'\n" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "struct em_db arr_em_db[291] = {\n", - " {\n", - " \"fo\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2172.45, 0.0951, 4.366},\n", - " {0.2333, 1.494e-06, -603.8, -1.8697},\n", - " {2.85e-05, 1285.0, 3.84, -0.003, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {810.0,0.00182,-140.0}\n", - " },\n", - " {\n", - " \"fa\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1477.52, 0.151, 4.631},\n", - " {0.2011, 1.733e-05, -1960.6, -0.9009},\n", - " {2.82e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"teph\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 5.0},\n", - " {-1733.86, 0.1559, 4.899},\n", - " {0.2196, 0.0, -1292.7, -1.3083},\n", - " {2.86e-05, 1256.0, 4.68, -0.0037, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"lrn\",\n", - " {1.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2306.86, 0.1276, 5.16},\n", - " {0.2475, -3.206e-06, 0.0, -2.0519},\n", - " {2.9e-05, 985.0, 4.07, -0.0041, 1.0, 1710.0, 0.01003, 0.05, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"mont\",\n", - " {1.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2251.16, 0.1095, 5.148},\n", - " {0.2507, -1.0433e-05, -797.2, -1.9961},\n", - " {2.87e-05, 1134.0, 3.87, -0.0034, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"chum\",\n", - " {4.0, 0.0, 0.0, 9.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 33.0},\n", - " {-9613.02, 0.4405, 19.801},\n", - " {1.071, -1.6533e-05, -7899.6, -7.3739},\n", - " {3.2e-05, 1199.0, 4.58, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {510.0,0.00062,-108.0}\n", - " },\n", - " {\n", - " \"chdr\",\n", - " {2.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 19.0},\n", - " {-5254.66, 0.26, 11.084},\n", - " {0.625, -1.088e-06, -2259.9, -4.9107},\n", - " {1.82e-05, 1161.0, 4.8, -0.0041, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mwd\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2138.03, 0.0939, 4.051},\n", - " {0.2087, 3.942e-06, -1709.5, -1.3028},\n", - " {2.37e-05, 1726.0, 3.84, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fwd\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1467.69, 0.146, 4.321},\n", - " {0.2011, 1.733e-05, -1960.6, -0.9009},\n", - " {2.73e-05, 1690.0, 4.35, -0.0026, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mrw\",\n", - " {1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-2126.78, 0.09, 3.949},\n", - " {0.2133, 2.69e-06, -1410.4, -1.4959},\n", - " {2.01e-05, 1781.0, 4.35, -0.0024, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"frw\",\n", - " {1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 7.0},\n", - " {-1471.52, 0.14, 4.203},\n", - " {0.1668, 4.261e-05, -1705.4, -0.5414},\n", - " {2.22e-05, 1977.0, 4.92, -0.0025, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mpv\",\n", - " {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1442.17, 0.0626, 2.445},\n", - " {0.1493, 2.918e-06, -2983.0, -0.7991},\n", - " {1.87e-05, 2510.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fpv\",\n", - " {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1082.71, 0.095, 2.534},\n", - " {0.1332, 1.083e-05, -3661.4, -0.3147},\n", - " {1.87e-05, 2810.0, 4.14, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"apv\",\n", - " {0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1619.61, 0.0518, 2.54},\n", - " {0.1395, 5.89e-06, -2460.6, -0.5892},\n", - " {1.8e-05, 2030.0, 4.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"npv\",\n", - " {1.0, 0.25, 0.0, 0.0, 0.0, 0.0, 0.25, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1365.0, 0.063, 2.334},\n", - " {0.135, 8.46e-06, -1850.3, -0.6008},\n", - " {1.8e-05, 2030.0, 4.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"ppv\",\n", - " {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1418.49, 0.0604, 2.442},\n", - " {0.1493, 2.918e-06, -2983.0, -0.7991},\n", - " {1.87e-05, 2312.0, 4.0, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"cpv\",\n", - " {1.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1533.53, 0.0745, 2.745},\n", - " {0.1593, 0.0, -967.3, -1.0754},\n", - " {2e-05, 2360.0, 3.9, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"mak\",\n", - " {1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1489.55, 0.0593, 2.635},\n", - " {0.1478, 2.015e-06, -2395.0, -0.8018},\n", - " {2.12e-05, 2110.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"fak\",\n", - " {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 5.0},\n", - " {-1142.11, 0.0915, 2.76},\n", - " {0.1003, 1.3328e-05, -4364.9, 0.4198},\n", - " {2.12e-05, 2180.0, 4.55, -0.0022, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"maj\",\n", - " {4.0, 0.0, 0.0, 4.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6041.73, 0.2602, 11.457},\n", - " {0.7136, -9.97e-07, -1158.2, -6.6223},\n", - " {1.83e-05, 1600.0, 4.56, -0.0028, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"nagt\",\n", - " {4.0, 0.5, 0.0, 2.0, 0.0, 0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-5985.0, 0.2606, 11.09},\n", - " {0.6208, 1.12e-05, -3755.9, -4.4213},\n", - " {2.1e-05, 1700.0, 4.0, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"py\",\n", - " {3.0, 1.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6284.62, 0.267, 11.313},\n", - " {0.6335, 0.0, -5196.1, -4.3152},\n", - " {2.37e-05, 1743.0, 4.05, -0.0023, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {926.9,0.00147,-87.0}\n", - " },\n", - " {\n", - " \"alm\",\n", - " {3.0, 1.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-5267.57, 0.3367, 11.525},\n", - " {0.7162, -1.241e-05, -3160.8, -5.8635},\n", - " {2.12e-05, 1900.0, 2.98, -0.0016, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {955.4,0.0014,-109.0}\n", - " },\n", - " {\n", - " \"spss\",\n", - " {3.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 17.0},\n", - " {-5692.3, 0.3353, 11.792},\n", - " {0.6469, 0.0, -4525.8, -4.4528},\n", - " {2.27e-05, 1740.0, 6.68, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {955.4,0.0014,-109.0}\n", - " },\n", - " {\n", - " \"gr\",\n", - " {3.0, 1.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 20.0},\n", - " {-6642.9, 0.255, 12.535},\n", - " {0.626, 0.0, -5779.2, -4.0029},\n", - " {2.2e-05, 1720.0, 5.53, -0.0032, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1070.0,0.0016,-120.0}\n", - " },\n", - " {\n", - " \"andr\",\n", - " {3.0, 0.0, 3.0, 0.0, 2.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 20.0},\n", - " {-5768.85, 0.3164, 13.204},\n", - " {0.6386, 0.0, -4955.1, -3.9892},\n", - " {2.86e-05, 1588.0, 5.68, -0.0036, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {1070.0,0.0016,-120.0}\n", - " },\n", - " {\n", - " \"ski\",\n", - " {3.0, 0.0, 0.0, 0.0, 5.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 20.0},\n", - " {-4331.14, 0.4034, 12.144},\n", - " {0.6899, 0.0, -2948.6, -5.0303},\n", - " {2.85e-05, 1574.0, 6.7, -0.0043, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"knor\",\n", - " {3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 20.0},\n", - 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" {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"osfa\",\n", - " {10.0, 2.5, 0.0, 0.0, 2.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 48.0},\n", - " {-14215.33, 0.78, 38.45},\n", - " {1.5586, -1.1359e-05, -9476.5, -11.845},\n", - " {4.9e-06, 1290.0, 4.1, -0.0031, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"vsv\",\n", - " {18.0, 5.5, 19.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.5, 137.0},\n", - " {-42345.18, 1.89, 85.2},\n", - " {4.488, -5.7952e-05, -22269.3, -33.478},\n", - " {2.75e-05, 1255.0, 4.8, -0.0038, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {612.0,0.0009714000000000001,-106.0}\n", - " },\n", - " {\n", - " \"and\",\n", - " {1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 8.0},\n", - " {-2588.56, 0.0927, 5.153},\n", - " {0.2773, -6.588e-06, -1914.1, -2.2656},\n", - " {1.81e-05, 1442.0, 6.89, -0.0048, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {612.0,0.0009714000000000001,-106.0}\n", - " },\n", - " {\n", - " \"ky\",\n", - " {1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 8.0},\n", - 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" {0.0, 0.0, 0.0, 0.0, -1.0, 0.0072, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Ca++\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-543.3, -0.0565, -1.806},\n", - " {0.0, -6.9e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0463, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Mg++\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-465.96, -0.1381, -2.155},\n", - " {0.0, -4.62e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0265, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Fe++\",\n", - " {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-90.42, -0.10711, -2.22},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0339, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"Al+++\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.5, 0.0, 0.0, 1.0},\n", - " {-527.23, -0.3163, -4.44},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.1427, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CO3--\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 3.0},\n", - " {-675.23, -0.05, -0.502},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.2908, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"AlOH3\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.5, 7.0},\n", - " {-1251.85, 0.0536, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.1015, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"AlOH4-\",\n", - " {0.0, 0.5, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 2.0, 9.0},\n", - " {-1495.78, 0.1269, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0965, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"KOH\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, 1.0, 0.0, 0.5, 4.0},\n", - " {-473.62, 0.10962, -0.8},\n", - " {0.0, 9.45e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0293, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-162.13, 0.05673, 1.779},\n", - " {0.0, 9.03e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.054, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"KCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-400.03, 0.18481, 4.409},\n", - " {0.0, 5.43e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.038, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"NaCl\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.5, 0.0, -0.5, 0.0, 0.0, 1.0},\n", - " {-399.88, 0.12609, 2.226},\n", - " {0.0, 0.0001913, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.002, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CaCl2\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-877.06, 0.046, 3.26},\n", - " {0.0, 0.0001369, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0343, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"CaCl+\",\n", - " {0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-701.28, 0.02736, 0.574},\n", - " {0.0, -6.9e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.04, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"MgCl2\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-796.08, -0.02243, 2.92},\n", - " {0.0, 0.0002399, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0186, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"MgCl+\",\n", - " {0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-632.48, -0.08137, 0.126},\n", - " {0.0, -4.62e-05, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.1126, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"FeCl2\",\n", - " {0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.0, 0.0, 0.0, 1.0},\n", - " {-375.34, 0.10988, 2.7},\n", - " {0.0, 0.0004503, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0124, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"aqSi\",\n", - " {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.0},\n", - " {-887.76, 0.04635, 1.832},\n", - " {0.0, 0.0001775, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.0283, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HS-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.5, 0.0, 0.5, 1.0},\n", - " {-16.11, 0.0682, 2.065},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.092, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HSO3-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.5, 0.0, 0.5, 4.0},\n", - " {-626.22, 0.13975, 3.33},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, -0.0058, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"SO42-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 0.0, 0.0, 4.0},\n", - " {-909.6, 0.01883, 1.388},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.268, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " },\n", - " {\n", - " \"HSO4-\",\n", - " {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.5, 0.0, 0.5, 5.0},\n", - " {-889.1, 0.12552, 3.52},\n", - " {0.0, 0.0, 0.0, 0.0},\n", - " {0.0, 0.0, 0.0, 0.0, -1.0, 0.022, 0.0, 0.0, 0.0, 0.0, 0.0},\n", - " {0.0,0.0,0.0}\n", - " }\n", - "};\n", - "\n", - "\n" - ] - } - ], - "source": [ - "print(op)\n", - "text_file = open(out_name, \"w\")\n", - "n = text_file.write(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 4 -} diff --git a/python/deprecated/SS_Analytical_TC30122020.ipynb b/python/deprecated/SS_Analytical_TC30122020.ipynb deleted file mode 100755 index c5771935..00000000 --- a/python/deprecated/SS_Analytical_TC30122020.ipynb +++ /dev/null @@ -1,2766 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# Code to generate objective function Jacobian matrices from solution models for local minimization\n", - "# it also generates additional inequality constraints\n", - "\n", - "# last update 25.01.22, NR\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "\n", - "from sympy import *\n", - "from sympy.printing import print_ccode\n", - "\n", - "# EXPORT\n", - "import os, re\n", - "init_printing()" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [ - 1, - 174, - 179, - 201, - 225, - 231, - 261, - 291, - 302 - ] - }, - "outputs": [], - "source": [ - "# non linear phase solver, include option to generate ghost points\n", - "def func_bnd_guess(name,bulk):\n", - " eps = 1e-14\n", - " if name == 'bi':\n", - " # def bnd():\n", - " t = 1\n", - " f = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, t),(0, f))\n", - " iguess = [0.15, 0.25, 0.4, 0.17, 0.25]\n", - " \n", - " elif name == 'ksp':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.1, 0.001]\n", - " \n", - " elif name == 'g':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, cr),(0, t))\n", - " iguess = [0.3, 0.2, 0.01, 0.01, 0.001]\n", - "\n", - " elif name == 'ep':\n", - " # def bnd():\n", - " f = 1\n", - " Q = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " Q = eps\n", - " box_bounds = ((0, f), (0, Q))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " elif name == 'pl':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " \n", - " elif name == 'mu':\n", - " # def bnd():\n", - " f = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " \n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, 1),(0, 1))\n", - " iguess = [0.25, 0.6, 0.17, 0.06, 0.004]\n", - " \n", - " elif name == 'ol':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1),(0, 1))\n", - " iguess = [0.4, 0.002, 0.01]\n", - " \n", - " elif name == 'cd':\n", - " # def bnd():\n", - " h = 1\n", - "\n", - " if bulk[10] == 0:\n", - " h = eps\n", - " box_bounds = ((0, 1), (0, h))\n", - " iguess = [0.8, 0.03]\n", - "\n", - " elif name == 'opx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (-1, 1),(0, f),(0, t), (0, cr),(0, 1))\n", - " iguess = [0.05, 0.006, 0.025, 0.032, 0.1, 0.001, 0.001, 0.001] \n", - "\n", - " \n", - " elif name == 'cpx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (0, 1),(-1, 1),(0, f), (0, cr),(0, t), (0, 1))\n", - " iguess = [0.075, 0.1120, 0.05, 0.11, -0.0005, 0.001, 0.001, 0.001, 0.001]\n", - "\n", - " \n", - " elif name == 'spn':\n", - " # def bnd():\n", - " y = 1\n", - " c = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " y = eps\n", - " if bulk[9] == 0:\n", - " c = eps_\n", - " box_bounds = ((0, 1), (0, y),(0, c), (0, t),(-1, 1),(-1, 1), (-1, 1))\n", - " iguess = [0.1, 0.05, 0.05, 0.05, 0.02, 0.02, 0.02]\n", - " \n", - " elif name == 'hb':\n", - " # def bnd():\n", - " f = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1),(0, 1), (0, f),(0, t), (-1, 1),(-1, 1))\n", - " iguess = [0.3, 0.2, 0.01, 0.45, 0.01, 0.8, 0.05, 0.01, -0.01, 0.1]\n", - " \n", - " elif name == 'liq':\n", - " # def bnd():\n", - " hm = 1\n", - " ek = 1\n", - " ti = 1\n", - " h2o = 1\n", - " \n", - " if bulk[7] == 0:#ti\n", - " ti = eps\n", - " if bulk[8] == 0:#chr\n", - " hm = eps\n", - " if bulk[9] == 0:#o\n", - " ek = eps\n", - " if bulk[10] == 0:#h2o\n", - " h2o = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1), (0, hm),(0, ek), (0, ti),(0, 1), (0, 1), (0, h2o))\n", - " iguess = [0.2,0.2,0.1,0.1,0.05,0.001,0.001,0.001,0.001,0.001,0.001]\n", - "\n", - " elif name == 'ilm':\n", - " # def bnd():\n", - " x2 = 0\n", - " if bulk[8] == 0:\n", - " x2 = 1 - eps\n", - "\n", - " box_bounds = ((x2, 1.), (-0.99, 0.99))\n", - " iguess = [0.8, 0.55]\n", - "\n", - " else:\n", - " display('Either phase is not defined or there is a typo')\n", - " \n", - "\n", - " return (box_bounds,iguess)\n", - "\n", - "def brackets(eq): \n", - " eq = re.sub(r'[_][L][_]', r'[',str(eq) )\n", - " eq = re.sub(r'[_][R][_]', r']',str(eq) )\n", - " return(eq) \n", - "\n", - "def digit2index(eq): \n", - " eq = re.sub(r'[m][u][z]([0-9][0-9])', r'mu[\\1]',str(eq) )\n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9][0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9][0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9][0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9][0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9][0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[c][o][m][p]([0-9][0-9])', r'chem_comp[\\1]',str(eq) ) \n", - " \n", - " eq = re.sub(r'[m][u][z]([0-9])', r'mu[\\1]',str(eq) ) \n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[c][o][m][p]([0-9])', r'chem_comp[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[x]', r'x1',str(eq) ) #change x-eos name are already used by other variables\n", - " eq = re.sub(r'[n]', r'n1',str(eq) ) #change x-eos name are already used by other variables\n", - " \n", - " eq = re.sub(r'[l][o][g]', r'fct_log',str(eq) ) # use fct_log, which deals with < 0 and NaN\n", - " return(eq) \n", - "\n", - "def digit2index2(eq): \n", - " eq = re.sub(r'[m][u][z]([0-9][0-9])', r'mu[\\1]',str(eq) )\n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9][0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9][0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9][0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9][0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9][0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9][0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[c][o][m][p]([0-9][0-9])', r'chem_comp[\\1]',str(eq) ) \n", - " \n", - " eq = re.sub(r'[m][u][z]([0-9])', r'mu[\\1]',str(eq) ) \n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[c][o][m][p]([0-9])', r'chem_comp[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9])', r'bulk[\\1]',str(eq) ) \n", - "# eq = re.sub(r'[x]', r'x1',str(eq) ) #change x-eos name are already used by other variables\n", - "# eq = re.sub(r'[n]', r'n1',str(eq) ) #change x-eos name are already used by other variables\n", - " \n", - " eq = re.sub(r'[l][o][g]', r'fct_log',str(eq) ) # use fct_log, which deals with < 0 and NaN\n", - " return(eq) \n", - "\n", - "def replaceSymbols(op,in_var,out_var): \n", - " regin = 'r\\'([' + in_var +']*)\\''\n", - " regout = 'r\\'' + out_var +'\\''\n", - " t0 = re.sub(in_var, out_var,op ) \n", - " return(t0)\n", - "\n", - "def realSquareRoot(eq): \n", - "# t1 = re.sub(r'\\[l][o][g](\\([^()]*\\))', r'(fct_log(\\1))',str(eq) )\n", - "# WORKS (needs eps in the squares root)\n", - "\n", - " t1 = re.sub(r'[l][o][g]', r'fct_log',str(eq) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'creal(pow(\\1 + eps,0.5))',str(t1) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'creal(pow(\\1 + eps,0.25))',str(t1) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'creal(pow(\\1 + eps, -0.5))',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'creal(pow(\\1 + eps, -0.25))',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(0\\.5\\)', r'creal(pow(\\1 + eps, 0.5))',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(0\\.25\\)', r'creal(pow(\\1 + eps, 0.25))',str(t1) ) \n", - " \n", - "# t1 = re.sub(r'([^*]*)\\*{2}0\\.25', r'pow(\\1 + eps, 0.25)',str(t1) ) \n", - "# t1 = re.sub(r'([^*]*)\\*{2}0\\.5', r'pow(\\1 + eps, 0.5)',str(t1) ) \n", - " \n", - " \n", - " \n", - "# t1 = re.sub(r'[l][o][g]', r'fct_log',str(eq) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'(creal(fsq(\\1 +eps)**0.5))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'(creal(fsq(\\1 +eps)**0.25))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'(creal(fnsq(\\1 +eps)))',str(t1) ) \n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'(creal(fnsq2(\\1 +eps)))',str(t1) ) \n", - "\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'(re(fsq(\\1 )**0.5))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'(re(fsq(\\1 )**0.25))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'(re(fnsq(\\1 )))',str(t1) ) \n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'(re(fnsq2(\\1 )))',str(t1) ) \n", - "\n", - " return(t1) \n", - "\n", - "def realSquareRoot2(eq): \n", - "# t1 = re.sub(r'\\[l][o][g](\\([^()]*\\))', r'(fct_log(\\1))',str(eq) )\n", - "# WORKS (needs eps in the squares root)\n", - "\n", - " t1 = re.sub(r'[l][o][g]', r'fct_log',str(eq) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'pow(\\1,0.5)',str(t1) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'pow(\\1,0.25)',str(t1) )\n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'pow(\\1, -0.5)',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'pow(\\1, -0.25)',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(0\\.5\\)', r'pow(\\1, 0.5)',str(t1) ) \n", - " t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(0\\.25\\)', r'pow(\\1, 0.25)',str(t1) ) \n", - " \n", - " t1 = re.sub(r'([^*]*)\\*{2}0\\.25', r'pow(\\1, 0.25)',str(t1) ) \n", - " t1 = re.sub(r'([^*]*)\\*{2}0\\.5', r'pow(\\1, 0.5)',str(t1) ) \n", - " \n", - " \n", - " \n", - "# t1 = re.sub(r'[l][o][g]', r'fct_log',str(eq) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'(creal(fsq(\\1 +eps)**0.5))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'(creal(fsq(\\1 +eps)**0.25))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'(creal(fnsq(\\1 +eps)))',str(t1) ) \n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'(creal(fnsq2(\\1 +eps)))',str(t1) ) \n", - "\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.5', r'(re(fsq(\\1 )**0.5))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}0\\.25', r'(re(fsq(\\1 )**0.25))',str(t1) )\n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.5\\)', r'(re(fnsq(\\1 )))',str(t1) ) \n", - "# t1 = re.sub(r'\\(([^)(]*)\\)\\*{2}\\(\\-0\\.25\\)', r'(re(fnsq2(\\1 )))',str(t1) ) \n", - "\n", - " return(t1) \n", - "\n", - "def func_print(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " txt += str(val)\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)\n", - "\n", - "def func_print2(data):\n", - " txt ='{'\n", - " for i,val in enumerate(data):\n", - " if i == len(data)-1:\n", - " if len(val) > 1:\n", - " txt +='{'\n", - " for j,val2 in enumerate(val):\n", - " if j == len(val)-1:\n", - " txt += str(val2)\n", - " else:\n", - " txt += str(val2)+', ' \n", - " txt +='}'\n", - " else:\n", - " txt += str(val)\n", - " else:\n", - " if len(val) > 1:\n", - " txt +='{'\n", - " for j,val2 in enumerate(val):\n", - " if j == len(val)-1:\n", - " txt += str(val2)\n", - " else:\n", - " txt += str(val2)+', ' \n", - " txt +='},'\n", - " else:\n", - " txt += str(val)+', ' \n", - " \n", - " txt +='}' \n", - " return(txt)\n", - "\n", - "op = ''" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 2, - 210, - 374, - 446, - 522, - 625, - 724, - 822, - 884, - 945, - 1098, - 1265, - 1465, - 1530, - 1595 - ] - }, - "outputs": [], - "source": [ - "# ss database\n", - "\n", - "def liq():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 12\n", - "\n", - " W = [0]*66\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - "\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # yct range\n", - " Range[10] = [0,1]; # h2o range\n", - "\n", - " p[0] = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " p[1] = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " p[2] = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " p[3] = sympify('fo + 3/4*yct*fo');\n", - " p[4] = sympify('fa + 3/4*yct*fa');\n", - " p[5] = sympify('jd + 3/4*yct*jd');\n", - " p[6] = sympify('hm + 3/4*yct*hm');\n", - " p[7] = sympify('ek + 3/4*yct*ek');\n", - " p[8] = sympify('ti + 3/4*yct*ti');\n", - " p[9] = sympify('kj + 3/4*yct*kj');\n", - " p[10] = sympify('yct');\n", - " p[11] = sympify('h2o + 3/4*yct*h2o');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 9.5 - 0.10*P;\n", - " W[1] = -10.3;\n", - " W[2] = -26.5 - 3.12*P;\n", - " W[3] = -12.0 - 0.55*P;\n", - " W[4] = -15.1 - 0.13*P;\n", - " W[5] = 20.0;\n", - " W[6] = 0;\n", - " W[7] = 24.6;\n", - " W[8] = -17.8 - 0.05*P;\n", - " W[9] = -14.6;\n", - " W[10] = 17.8 - 0.61*P;\n", - " W[11] = -26.5 + 0.85*P;\n", - " W[12] = 2.2;\n", - " W[13] = 2.5;\n", - " W[14] = 16.8;\n", - " W[15] = -5.0;\n", - " W[16] = 0;\n", - " W[17] = 15.2 - 0.04*P;\n", - " W[18] = 7.0;\n", - " W[19] = 4.0;\n", - " W[20] = 23.7 - 0.94*P;\n", - " W[21] = 25.5 + 0.11*P;\n", - " W[22] = 14.0;\n", - " W[23] = -1.2;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 18.0;\n", - " W[27] = -1.1;\n", - " W[28] = 9.5;\n", - " W[29] = 40.3 - 0.86*P;\n", - " W[30] = 18.0;\n", - " W[31] = 1.5;\n", - " W[32] = 0;\n", - " W[33] = 0;\n", - " W[34] = 7.5;\n", - " W[35] = 3.0;\n", - " W[36] = -5.6;\n", - " W[37] = 9.4 - 1.58*P;\n", - " W[38] = 7.5 - 0.05*P;\n", - " W[39] = -30.0;\n", - " W[40] = 0;\n", - " W[41] = 6.7;\n", - " W[42] = 10.0;\n", - " W[43] = -6.5;\n", - " W[44] = 9.2 - 1.58*P;\n", - " W[45] = 10.0;\n", - " W[46] = 0;\n", - " W[47] = 16.5 + 0.14*P;\n", - " W[48] = -5.9;\n", - " W[49] = 7.6;\n", - " W[50] = -8.3 - 0.06*P; \n", - " W[51] = 0;\n", - " W[52] = 0;\n", - " W[53] = 10.0;\n", - " W[54] = 0;\n", - " W[55] = 60.0 - 0.66*P;\n", - " W[56] = 0;\n", - " W[57] = 0;\n", - " W[58] = 0;\n", - " W[59] = 30.0 - 0.66*P; \n", - " W[60] = 9.0;\n", - " W[61] = 0;\n", - " W[62] = 30.0 - 0.60*P;\n", - " W[63] = -5.6;\n", - " W[64] = -0.1 + 0.22*P;\n", - " W[65] = 17.3 + 0.05*P;\n", - "\n", - " v[0] = 100.00;\n", - " v[1] = 120.00;\n", - " v[2] = 140.00;\n", - " v[3] = 240.00;\n", - " v[4] = 100.00;\n", - " v[5] = 120.00;\n", - " v[6] = 100.00;\n", - " v[7] = 100.00;\n", - " v[8] = 100.00;\n", - " v[9] = 100.00;\n", - " v[10] = 100.00;\n", - " v[11] = 100.00;\n", - "\n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " psl = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " pwo = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " pjd = sympify('jd + 3/4*yct*jd');\n", - " phm = sympify('hm + 3/4*yct*hm');\n", - " pek = sympify('ek + 3/4*yct*ek');\n", - " pti = sympify('ti + 3/4*yct*ti');\n", - " pkj = sympify('kj + 3/4*yct*kj');\n", - " pct = sympify('yct');\n", - " pol = sympify('fo + fa + 3/4*yct*(fo + fa)');\n", - " sumT = sympify('1 - h2o + (-3/4*yct)*h2o');\n", - " mgM = sympify('4*fo');\n", - " feM = sympify('4*fa');\n", - " CaM = sympify('wo');\n", - " AlM = sympify('sl');\n", - " sumM = sympify('4*fo + 4*fa + sl + wo');\n", - " xh = sympify('h2o');\n", - " xv = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pjd, phm, pek, pti, pkj, pct, pol, sumT, mgM, feM, CaM, AlM, sumM, xh, xv];\n", - "\n", - " pq = sympify('sf_L_0_R_');\n", - " psl = sympify('sf_L_1_R_');\n", - " pwo = sympify('sf_L_2_R_');\n", - " pjd = sympify('sf_L_3_R_');\n", - " phm = sympify('sf_L_4_R_');\n", - " pek = sympify('sf_L_5_R_');\n", - " pti = sympify('sf_L_6_R_');\n", - " pkj = sympify('sf_L_7_R_');\n", - " pct = sympify('sf_L_8_R_');\n", - " pol = sympify('sf_L_9_R_');\n", - " sumT = sympify('sf_L_10_R_');\n", - " mgM = sympify('sf_L_11_R_');\n", - " feM = sympify('sf_L_12_R_');\n", - " CaM = sympify('sf_L_13_R_');\n", - " AlM = sympify('sf_L_14_R_');\n", - " sumM = sympify('sf_L_15_R_');\n", - " xh = sympify('sf_L_16_R_');\n", - " xv = sympify('sf_L_17_R_');\n", - " \n", - " idm[0] = xv**2*(sumT**-1)*pq;\n", - " idm[1] = xv**2*(sumT**-1)*psl*AlM*sumM**-1;\n", - " idm[2] = xv**2*(sumT**-1)*pwo*CaM*sumM**-1;\n", - " idm[3] = xv**2*(sumT**-1)*pol*mgM**4*sumM**-4;\n", - " idm[4] = xv**2*(sumT**-1)*pol*feM**4*sumM**-4;\n", - " idm[5] = xv**2*(sumT**-1)*pjd;\n", - " idm[6] = xv**2*(sumT**-1)*phm;\n", - " idm[7] = xv**2*(sumT**-1)*pek;\n", - " idm[8] = xv**2*(sumT**-1)*pti;\n", - " idm[9] = xv**2*(sumT**-1)*pkj;\n", - " idm[10] = xv**2*(sumT**-1)*pct;\n", - " idm[11] = xh**2;\n", - "\n", - "\n", - "\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - " gbase[11] = sympify('gb12');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o']\n", - " sym_list = symb\n", - " \n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def fl():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # h2o range\n", - " \n", - "\n", - "\n", - " p[0] = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " p[1] = sympify('sl');\n", - " p[2] = sympify('wo');\n", - " p[3] = sympify('fo');\n", - " p[4] = sympify('fa');\n", - " p[5] = sympify('jd');\n", - " p[6] = sympify('hm');\n", - " p[7] = sympify('ek');\n", - " p[8] = sympify('ti');\n", - " p[9] = sympify('kj');\n", - " p[10] = sympify('h2o');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 0;\n", - " W[1] = 0;\n", - " W[2] = 0;\n", - " W[3] = 0;\n", - " W[4] = 0;\n", - " W[5] = 0;\n", - " W[6] = 0;\n", - " W[7] = 0;\n", - " W[8] = 0;\n", - " W[9] = 59.0 - 0.82*P;\n", - " W[10] = 0;\n", - " W[11] = 0;\n", - " W[12] = 0;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " W[15] = 0;\n", - " W[16] = 0;\n", - " W[17] = 0;\n", - " W[18] = 57.6 - 0.80*P;\n", - " W[19] = 0;\n", - " W[20] = 0;\n", - " W[21] = 0;\n", - " W[22] = 0;\n", - " W[23] = 0;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 72.2 - 0.67*P;\n", - " W[27] = 0;\n", - " W[28] = 0;\n", - " W[29] = 0;\n", - " W[30] = 0;\n", - " W[31] = 0;\n", - " W[32] = 0;\n", - " W[33] = 71.7 - 1.10*P;\n", - " W[34] = 0;\n", - " W[35] = 0;\n", - " W[36] = 0;\n", - " W[37] = 0;\n", - " W[38] = 0;\n", - " W[39] = 71.7 - 1.10*P;\n", - " W[40] = 0;\n", - " W[41] = 0;\n", - " W[42] = 0;\n", - " W[43] = 0;\n", - " W[44] = 57.0 - 0.79*P;\n", - " W[45] = 0;\n", - " W[46] = 0;\n", - " W[47] = 0;\n", - " W[48] = 73.0 - 0.66*P;\n", - " W[49] = 0;\n", - " W[50] = 0;\n", - " W[51] = 73.0 - 0.66*P;\n", - " W[52] = 0;\n", - " W[53] = 75.0 - 0.67*P;\n", - " W[54] = 44.9 - 1.19*P;\n", - "\n", - " v = 0;\n", - "\n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " psl = sympify('sl');\n", - " pwo = sympify('wo');\n", - " pfo = sympify('fo');\n", - " pfa = sympify('fa');\n", - " pjd = sympify('jd');\n", - " phm = sympify('hm');\n", - " pek = sympify('ek');\n", - " pti = sympify('ti');\n", - " pkj = sympify('kj');\n", - " ph2o= sympify('h2o');\n", - " fac = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pfo, pfa, pjd, phm, pek, pti, pkj, ph2o, fac];\n", - "\n", - " pq = sympify('sf_L_0_R_');\n", - " psl = sympify('sf_L_1_R_');\n", - " pwo = sympify('sf_L_2_R_');\n", - " pfo = sympify('sf_L_3_R_');\n", - " pfa = sympify('sf_L_4_R_');\n", - " pjd = sympify('sf_L_5_R_');\n", - " phm = sympify('sf_L_6_R_');\n", - " pek = sympify('sf_L_7_R_');\n", - " pti = sympify('sf_L_8_R_');\n", - " pkj = sympify('sf_L_9_R_');\n", - " ph2o= sympify('sf_L_10_R_');\n", - " fac = sympify('sf_L_11_R_'); \n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = fac*pq;\n", - " idm[1] = fac*psl;\n", - " idm[2] = fac*pwo;\n", - " idm[3] = fac*pfo;\n", - " idm[4] = fac*pfa;\n", - " idm[5] = fac*pjd;\n", - " idm[6] = fac*phm;\n", - " idm[7] = fac*pek;\n", - " idm[8] = fac*pti;\n", - " idm[9] = fac*pkj;\n", - " idm[10] = ph2o**2;\n", - " \n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o']\n", - " sym_list = symb;\n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def pl4T():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3 # 3 endmembers and 2 compositional variables\n", - "\n", - " W = [0]*3\n", - " v = [0]*3\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " IG[0] = 0.8;\n", - " IG[1] = 0.03;\n", - " \n", - " # Validity bounds (need as many slack variables and Lagrange multiplier as there is range bounds)\n", - " # Dim = n_emm - 1\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - " \n", - " Range[0] = [0,1]; # ca range\n", - " Range[1] = [0,1]; # k range\n", - "\n", - " \n", - " p[0] = sympify('1 - k - ca');\n", - " p[1] = sympify('ca');\n", - " p[2] = sympify('k');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 14.6 - 0.00935*T - 0.04*P;\n", - " W[1] = 24.1 - 0.00957*T + 0.338*P;\n", - " W[2] = 48.5 - 0.13*P;\n", - " v[0] = 0.674;\n", - " v[1] = 0.55;\n", - " v[2] = 1.0;\n", - "\n", - " # Site fractions\n", - " xNaA = sympify('1 - ca - k');\n", - " xCaA = sympify('ca');\n", - " xKA = sympify('k');\n", - " xAlTB = sympify('1/4 + 1/4*ca');\n", - " xSiTB = sympify('3/4 - 1/4*ca');\n", - "\n", - " sf = [xNaA, xCaA, xKA, xAlTB, xSiTB];\n", - "\n", - " xNaA = sympify('sf_L_0_R_');\n", - " xCaA = sympify('sf_L_1_R_');\n", - " xKA = sympify('sf_L_2_R_'); \n", - " xAlTB = sympify('sf_L_3_R_');\n", - " xSiTB = sympify('sf_L_4_R_'); \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4);\n", - " idm[1] = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2);\n", - " idm[2] = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4);\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['ca','k']\n", - " sym_list = symb;\n", - " \n", - " in_var = ['ca','k','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def ol():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # Q range\n", - "\n", - " p[0] = sympify('c');\n", - " p[1] = sympify('-q + x');\n", - " p[2] = sympify('1 - c - q - x + c*x');\n", - " p[3] = sympify('2*q + (-c)*x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 24.;\n", - " W[1] = 38.;\n", - " W[2] = 24.;\n", - " W[3] = 9.;\n", - " W[4] = 4.5;\n", - " W[5] = 4.5; \n", - " v = 0.\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 + q - x');\n", - " xFeM1 = sympify('-q + x');\n", - " xMgM2 = sympify('1 - c - q - x + c*x');\n", - " xFeM2 = sympify('q + x + (-c)*x');\n", - " xCaM2 = sympify('c');\n", - " \n", - " idm2[0] = xMgM1*xCaM2;\n", - " idm2[1] = xFeM1*xFeM2;\n", - " idm2[2] = xMgM1*xMgM2;\n", - " idm2[3] = xMgM1*xFeM2;\n", - " \n", - " sf = [xMgM1, xFeM1, xMgM2, xFeM2, xCaM2];\n", - " \n", - " xMgM1 = sympify('sf_L_0_R_');\n", - " xFeM1 = sympify('sf_L_1_R_');\n", - " xMgM2 = sympify('sf_L_2_R_');\n", - " xFeM2 = sympify('sf_L_3_R_');\n", - " xCaM2 = sympify('sf_L_4_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xMgM1*xCaM2;\n", - " idm[1] = xFeM1*xFeM2;\n", - " idm[2] = xMgM1*xMgM2;\n", - " idm[3] = xMgM1*xFeM2;\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " \n", - " symb = ['x','c','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','c','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - "\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def mu():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # n range\n", - " Range[4] = [0,1]; # c range\n", - "\n", - " \n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1. - x - y + x*y');\n", - " p[2] = sympify('x + (-x)*y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0. + 0.20*P;\n", - " W[1] = 0. + 0.20*P;\n", - " W[2] = 10.12 + 0.0034*T + 0.353*P;\n", - " W[3] = 35.0;\n", - " W[4] = 0.;\n", - " W[5] = 0.;\n", - " W[6] = 45.0 + 0.25*P;\n", - " W[7] = 50.0;\n", - " W[8] = 0.;\n", - " W[9] = 45.0 + 0.25*P;\n", - " W[10] = 50.0;\n", - " W[11] = 0.;\n", - " W[12] = 15.0;\n", - " W[13] = 30.0;\n", - " W[14] = 35.0;\n", - " v[0] = 0.63;\n", - " v[1] = 0.63;\n", - " v[2] = 0.63;\n", - " v[3] = 0.37;\n", - " v[4] = 0.63;\n", - " v[5] = 0.63;\n", - "\n", - " # Site fractions\n", - " xKA = sympify('1. - c - n');\n", - " xNaA = sympify('n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1. - x - y + x*y');\n", - " xFeM2A = sympify('x + (-x)*y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1. - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1. - 1./2.*c - 1./2.*y');\n", - " xAlT1 = sympify('1./2.*c + 1./2.*y'); \n", - " \n", - " sf = [xKA, xNaA, xCaA, xMgM2A, xFeM2A, xAlM2A, xAlM2B, xFe3M2B, xSiT1, xAlT1];\n", - "\n", - " xKA = sympify('sf_L_0_R_');\n", - " xNaA = sympify('sf_L_1_R_');\n", - " xCaA = sympify('sf_L_2_R_');\n", - " xMgM2A = sympify('sf_L_3_R_');\n", - " xFeM2A = sympify('sf_L_4_R_');\n", - " xAlM2A = sympify('sf_L_5_R_');\n", - " xAlM2B = sympify('sf_L_6_R_');\n", - " xFe3M2B = sympify('sf_L_7_R_');\n", - " xSiT1 = sympify('sf_L_8_R_');\n", - " xAlT1 = sympify('sf_L_9_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1;\n", - " idm[1] = xKA*xMgM2A*xAlM2B*(xSiT1**2);\n", - " idm[2] = xKA*xFeM2A*xAlM2B*(xSiT1**2);\n", - " idm[3] = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1;\n", - " idm[4] = xCaA*xAlM2A*xAlM2B*(xAlT1**2);\n", - " idm[5] = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1;\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " symb = ['x','y','f','n','c']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def bi():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # t range\n", - " Range[4] = [0,1]; # Q range\n", - " \n", - " p[0] = sympify('1.0 - f - t - x - y - 2.0/3.0*q + f*x + t*x + x*y');\n", - " p[1] = sympify('-1/3*q + x');\n", - " p[2] = sympify('q -f*x -t*x -x*y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('t');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12.;\n", - " W[1] = 4.;\n", - " W[2] = 10.;\n", - " W[3] = 30.;\n", - " W[4] = 8.;\n", - " W[5] = 8.;\n", - " W[6] = 5.;\n", - " W[7] = 32.;\n", - " W[8] = 13.6;\n", - " W[9] = 7.;\n", - " W[10] = 24.;\n", - " W[11] = 5.6;\n", - " W[12] = 40.0;\n", - " W[13] = 1.0;\n", - " W[14] = 40.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgM3 = sympify('1 - f - t - x - y - 2/3*q + f*x + t*x + x*y');\n", - " xFeM3 = sympify('x + 2/3*q + (-f)*x + (-t)*x + (-x)*y');\n", - " xFe3M3 = sympify('f');\n", - " xTiM3 = sympify('t');\n", - " xAlM3 = sympify('y');\n", - " xMgM12 = sympify('1 + 1/3*q - x');\n", - " xFeM12 = sympify('-1/3*q + x');\n", - " xSiT = sympify('1/2 - 1/2*f - 1/2*y');\n", - " xAlT = sympify('1/2 + 1/2*f + 1/2*y');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " sf = [xMgM3, xFeM3, xFe3M3, xTiM3, xAlM3, xMgM12, xFeM12, xSiT, xAlT, xOHV, xOV];\n", - " \n", - " xMgM3 = sympify('sf_L_0_R_');\n", - " xFeM3 = sympify('sf_L_1_R_');\n", - " xFe3M3 = sympify('sf_L_2_R_');\n", - " xTiM3 = sympify('sf_L_3_R_');\n", - " xAlM3 = sympify('sf_L_4_R_');\n", - " xMgM12 = sympify('sf_L_5_R_');\n", - " xFeM12 = sympify('sf_L_6_R_');\n", - " xSiT = sympify('sf_L_7_R_');\n", - " xAlT = sympify('sf_L_8_R_');\n", - " xOHV = sympify('sf_L_9_R_');\n", - " xOV = sympify('sf_L_10_R_'); \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2;\n", - " idm[1] = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2;\n", - " idm[2] = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2;\n", - " idm[3] = xAlM3*xMgM12**2*xAlT**2*xOHV**2;\n", - " idm[4] = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2;\n", - " idm[5] = xFe3M3*xMgM12**2*xAlT**2*xOHV**2;\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " \n", - " symb = ['x','y','f','t','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','f','t','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def g():\n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # cr range\n", - " Range[4] = [0,1]; # t range\n", - "\n", - " p[0] = sympify('1 - c - cr - x - 4*t + c*x');\n", - " p[1] = sympify('x + (-c)*x');\n", - " p[2] = sympify('c - f');\n", - " p[3] = sympify('f');\n", - " p[4] = sympify('cr');\n", - " p[5] = sympify('4*t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 4.0 + 0.10*P;\n", - " W[1] = 45.4 - 0.010*T + 0.04*P;\n", - " W[2] = 107.0 - 0.010*T - 0.036*P;\n", - " W[3] = 2.0;\n", - " W[4] = 0;\n", - " W[5] = 17.0 - 0.010*T + 0.10*P;\n", - " W[6] = 65.0 - 0.010*T + 0.039*P;\n", - " W[7] = 6.0 + 0.01*P;\n", - " W[8] = 0;\n", - " W[9] = 2.0;\n", - " W[10] = 1.0 - 0.010*T + 0.18*P;\n", - " W[11] = 0;\n", - " W[12] = 63.0 - 0.010*T + 0.10*P;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 2.50;\n", - " v[3] = 2.50;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - c - x + c*x');\n", - " xFeM1 = sympify('x + (-c)*x');\n", - " xCaM1 = sympify('c');\n", - " xAlM2 = sympify('1 - cr - f - 2*t');\n", - " xCrM2 = sympify('cr');\n", - " xFe3M2 = sympify('f');\n", - " xMgM2 = sympify('t');\n", - " xTiM2 = sympify('t');\n", - "\n", - " sf = [xMgM1, xFeM1, xCaM1, xAlM2, xCrM2, xFe3M2, xMgM2, xTiM2]; \n", - " \n", - " xMgM1 = sympify('sf_L_0_R_');\n", - " xFeM1 = sympify('sf_L_1_R_');\n", - " xCaM1 = sympify('sf_L_2_R_');\n", - " xAlM2 = sympify('sf_L_3_R_');\n", - " xCrM2 = sympify('sf_L_4_R_');\n", - " xFe3M2 = sympify('sf_L_5_R_');\n", - " xMgM2 = sympify('sf_L_6_R_');\n", - " xTiM2 = sympify('sf_L_7_R_');\n", - " p1 = sympify('sf_L_8_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xMgM1**3*xAlM2**2;\n", - " idm[1] = xFeM1**3*xAlM2**2;\n", - " idm[2] = xCaM1**3*xAlM2**2;\n", - " idm[3] = xCaM1**3*xFe3M2**2;\n", - " idm[4] = xMgM1**3*xCrM2**2;\n", - " idm[5] = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2);\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - "\n", - " symb = ['x','c','f','cr','t']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','cr','f','c','t','log'] \n", - " out_var = ['x[0]','x[3]','x[2]','x[1]','x[4]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def ep():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # f range\n", - " Range[1] = [0,0.5]; # Q range\n", - "\n", - " p[0] = sympify('1 - f - q');\n", - " p[1] = sympify('2*q');\n", - " p[2] = sympify('f - q');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 1.;\n", - " W[1] = 3.;\n", - " W[2] = 1.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeM1 = sympify('f - q');\n", - " xAlM1 = sympify('1 - f + q');\n", - " xFeM3 = sympify('f + q');\n", - " xAlM3 = sympify('1 - f - q');\n", - "\n", - " \n", - " sf = [xFeM1, xAlM1, xFeM3, xAlM3];\n", - "\n", - " xFeM1 = sympify('sf_L_0_R_');\n", - " xAlM1 = sympify('sf_L_1_R_');\n", - " xFeM3 = sympify('sf_L_2_R_');\n", - " xAlM3 = sympify('sf_L_3_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xAlM1*xAlM3;\n", - " idm[1] = xAlM1*xFeM3;\n", - " idm[2] = xFeM1*xFeM3;\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " \n", - " symb = ['f','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['f','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def cd():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # h range\n", - "\n", - " \n", - " p[0] = sympify('1 - h - x');\n", - " p[1] = sympify('x');\n", - " p[2] = sympify('h');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 6.;\n", - " W[1] = 0.;\n", - " W[2] = 0.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeX = sympify('x');\n", - " xMgX = sympify('1 - x');\n", - " xH2OH = sympify('h');\n", - " xvH = sympify('1 - h');\n", - "\n", - " sf = [xFeX, xMgX, xH2OH, xvH];\n", - "\n", - " xFeX = sympify('sf_L_0_R_');\n", - " xMgX = sympify('sf_L_1_R_');\n", - " xH2OH = sympify('sf_L_2_R_');\n", - " xvH = sympify('sf_L_3_R_'); \n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = xMgX**2*xvH;\n", - " idm[1] = xFeX**2*xvH;\n", - " idm[2] = xMgX**2*xH2OH;\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['x','h']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','h','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def opx():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 9\n", - " idm2 = []\n", - "\n", - " W = [0]*36\n", - " v = [0]*9\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [-1,1]; # Q range\n", - " Range[4] = [0,1]; # f range\n", - " Range[5] = [0,1]; # t range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # j range\n", - " \n", - " p[0] = sympify('1 - c - j + q - x - y + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " p[1] = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-2*q + 2*j*q + (-2*q)*t + (-c)*x + (-t)*x + 2*q*y + x*y');\n", - " p[3] = sympify('c');\n", - " p[4] = sympify('-cr - f + y - 2*t');\n", - " p[5] = sympify('cr');\n", - " p[6] = sympify('2*t');\n", - " p[7] = sympify('f');\n", - " p[8] = sympify('j');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 7.0;\n", - " W[1] = 4.0;\n", - " W[2] = 29.4;\n", - " W[3] = 12.5 - 0.04*P;\n", - " W[4] = 8.0;\n", - " W[5] = 6.0;\n", - " W[6] = 8.0;\n", - " W[7] = 35.0;\n", - " W[8] = 4.0;\n", - " W[9] = 21.5 + 0.08*P;\n", - " W[10] = 11.0 - 0.15*P;\n", - " W[11] = 10.0;\n", - " W[12] = 7.0;\n", - " W[13] = 10.0;\n", - " W[14] = 35.0;\n", - " W[15] = 18.0 + 0.08*P;\n", - " W[16] = 15.0 - 0.15*P;\n", - " W[17] = 12.0;\n", - " W[18] = 8.0;\n", - " W[19] = 12.0;\n", - " W[20] = 35.0;\n", - " W[21] = 75.5 - 0.84*P;\n", - " W[22] = 20.0;\n", - " W[23] = 40.0;\n", - " W[24] = 20.0;\n", - " W[25] = 35.0;\n", - " W[26] = 2.0;\n", - " W[27] = 10.0;\n", - " W[28] = 2.0;\n", - " W[29] = 7.0;\n", - " W[30] = 6.0;\n", - " W[31] = 2.0;\n", - " W[32] = -11.0;\n", - " W[33] = 6.0;\n", - " W[34] = 20.0;\n", - " W[35] = -11.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 1.00;\n", - " v[3] = 1.20;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - j - q + t - x - y + j*q + (-q)*t + j*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + j + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('1 - c - j + q - x + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " xFeM2 = sympify('-q + x + j*q + (-q)*t + (-c)*x + (-j)*x + q*y');\n", - " xCaM2 = sympify('c');\n", - " xNaM2 = sympify('j');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xSiT, xAlT];\n", - "\n", - " xMgM1 = sympify('sf_L_0_R_');\n", - " xFeM1 = sympify('sf_L_1_R_');\n", - " xAlM1 = sympify('sf_L_2_R_');\n", - " xFe3M1 = sympify('sf_L_3_R_');\n", - " xCrM1 = sympify('sf_L_4_R_');\n", - " xTiM1 = sympify('sf_L_5_R_');\n", - " xMgM2 = sympify('sf_L_6_R_');\n", - " xFeM2 = sympify('sf_L_7_R_');\n", - " xCaM2 = sympify('sf_L_8_R_');\n", - " xNaM2 = sympify('sf_L_9_R_');\n", - " xSiT = sympify('sf_L_10_R_');\n", - " xAlT = sympify('sf_L_11_R_');\n", - " p1 = sympify('sf_L_12_R_');\n", - " p5 = sympify('sf_L_13_R_');\n", - " # Ideal mixing parameters\n", - " idm[0] = xMgM1*xMgM2*xSiT**(1/2);\n", - " idm[1] = xFeM1*xFeM2*xSiT**(1/2);\n", - " idm[2] = xMgM1*xFeM2*xSiT**(1/2);\n", - " idm[3] = xMgM1*xCaM2*xSiT**(1/2);\n", - " idm[4] = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[5] = 1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[6] = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[7] = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[8] = xAlM1*xNaM2*xSiT**(1/2);\n", - " \n", - " idm2[0] = xMgM1*xMgM2*xSiT**(1/2)/p[0];\n", - " idm2[1] = xFeM1*xFeM2*xSiT**(1/2)/p[1];\n", - " idm2[2] = xMgM1*xFeM2*xSiT**(1/2)/p[2];\n", - " idm2[3] = xMgM1*xCaM2*xSiT**(1/2)/p[3];\n", - " idm2[4] = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)/p[4];\n", - " idm2[5] = 1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)/p[5];\n", - " idm2[6] = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4)/p[6];\n", - " idm2[7] = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4)/p[7];\n", - " idm2[8] = xAlM1*xNaM2*xSiT**(1/2)/p[8];\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " \n", - " in_var = ['x','y','cr','q','f','t','c','j','log'] \n", - " out_var = ['x[0]','x[1]','x[6]','x[3]','x[4]','x[5]','x[2]','x[7]','ln']\n", - " \n", - " symb = ['x','y','c','q','f','t','cr','j']\n", - " sym_list = symb\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def cpx():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 10\n", - "\n", - " W = [0]*45\n", - " v = [0]*10\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - "# Validity bounds\n", - " Range = [[0]*2]*(n_em); # declare range\n", - " \n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # o range\n", - " Range[3] = [-1,1]; # n range\n", - " Range[4] = [0,1]; # Q range\n", - " Range[5] = [0,1]; # f range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [0,1]; # k range\n", - " \n", - " p[0] = sympify('1 - k - n - o - y');\n", - " p[1] = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-cr - f + y - 2*t');\n", - " p[3] = sympify('cr');\n", - " p[4] = sympify('f');\n", - " p[5] = sympify('2*t');\n", - " p[6] = sympify('n');\n", - " p[7] = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " p[8] = sympify('-x - 2*q + 2*k*q + 2*n*q + (-2*q)*t + k*x + n*x + o*x + (-t)*x + 2*q*y + x*y');\n", - " p[9] = sympify('k');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 25.8;\n", - " W[1] = 13.0 - 0.06*P;\n", - " W[2] = 8.0;\n", - " W[3] = 8.0;\n", - " W[4] = 8.0;\n", - " W[5] = 26.0;\n", - " W[6] = 29.8;\n", - " W[7] = 20.6;\n", - " W[8] = 26.0;\n", - " \n", - " W[9] = 25.0 - 0.10*P;\n", - " W[10] = 38.3;\n", - " W[11] = 43.3;\n", - " W[12] = 24.0;\n", - " W[13] = 24.0;\n", - " W[14] = 2.3;\n", - " W[15] = 3.5;\n", - " W[16] = 24.0;\n", - " \n", - " W[17] = 2.0;\n", - " W[18] = 2.0;\n", - " W[19] = 6.0;\n", - " W[20] = 6.0;\n", - " W[21] = 45.2 - 0.35*P;\n", - " W[22] = 27.0 - 0.10*P;\n", - " W[23] = 6.0;\n", - " \n", - " W[24] = 2.0;\n", - " W[25] = 6.0;\n", - " W[26] = 3.0;\n", - " W[27] = 52.3;\n", - " W[28] = 40.3;\n", - " W[29] = 3.0;\n", - " \n", - " W[30] = 6.0;\n", - " W[31] = 3.0;\n", - " W[32] = 57.3;\n", - " W[33] = 45.3;\n", - " W[34] = 3.0;\n", - " \n", - " W[35] = 16.0;\n", - " W[36] = 24.0;\n", - " W[37] = 22.0;\n", - " W[38] = 16.0;\n", - " \n", - " W[39] = 40.0;\n", - " W[40] = 40.0;\n", - " W[41] = 28.0;\n", - " \n", - " W[42] = 4.0;\n", - " W[43] = 40.0;\n", - " W[44] = 40.0;\n", - " v[0] = 1.20;\n", - " v[1] = 1.00;\n", - " v[2] = 1.90;\n", - " v[3] = 1.90;\n", - " v[4] = 1.90;\n", - " v[5] = 1.90;\n", - " v[6] = 1.20;\n", - " v[7] = 1.00;\n", - " v[8] = 1.00;\n", - " v[9] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - k - n - q + t - x - y + k*q + n*q + (-q)*t + k*x + n*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + k + n + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " xFeM2 = sympify('-q + k*q + n*q + (-q)*t + o*x + q*y');\n", - " xCaM2 = sympify('1 - k - n - o');\n", - " xNaM2 = sympify('n');\n", - " xKM2 = sympify('k');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xKM2, xSiT, xAlT];\n", - " \n", - " xMgM1 = sympify('sf_L_0_R_');\n", - " xFeM1 = sympify('sf_L_1_R_');\n", - " xAlM1 = sympify('sf_L_2_R_');\n", - " xFe3M1 = sympify('sf_L_3_R_');\n", - " xCrM1 = sympify('sf_L_4_R_');\n", - " xTiM1 = sympify('sf_L_5_R_');\n", - " xMgM2 = sympify('sf_L_6_R_');\n", - " xFeM2 = sympify('sf_L_7_R_');\n", - " xCaM2 = sympify('sf_L_8_R_');\n", - " xNaM2 = sympify('sf_L_9_R_');\n", - " xKM2 = sympify('sf_L_10_R_');\n", - " xSiT = sympify('sf_L_11_R_');\n", - " xAlT = sympify('sf_L_12_R_');\n", - " p3 = sympify('sf_L_13_R_');\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xMgM1*xCaM2*xSiT**(1/2);\n", - " idm[1] = xFeM1*xFeM2*xSiT**(1/2);\n", - " idm[2] = 1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[3] = 1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[4] = 1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[5] = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4);\n", - " idm[6] = xAlM1*xNaM2*xSiT**(1/2);\n", - " idm[7] = xMgM1*xMgM2*xSiT**(1/2);\n", - " idm[8] = xMgM1*xFeM2*xSiT**(1/2);\n", - " idm[9]= xAlM1*xKM2*xSiT**(1/2);\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - "\n", - " symb = ['x','y','o','n','q','f','cr','t','k']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','o','n','q','f','cr','t','k','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','ln']\n", - " \n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def hb():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps_hb = symbols('eps')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " v = [0]*11\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # z range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [0,1]; # a range\n", - " Range[4] = [0,1]; # k range\n", - " Range[5] = [0,1]; # c range\n", - " Range[6] = [0,1]; # f range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [-1,1]; # Q1 range\n", - " Range[9] = [-1,1]; # Q2 range\n", - "\n", - " \n", - " p[0] = sympify('-1/2*a + c - f - t - y + z');\n", - " p[1] = sympify('-1/2*a + f + y - z');\n", - " p[2] = sympify('a + (-a)*k');\n", - " p[3] = sympify('-f + z');\n", - " p[4] = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z');\n", - " p[5] = sympify('x - 2*Q2 - 5/2*Q1 + 2*f*Q2 + 2*Q2*t + c*x + (-f)*x + (-t)*x + 2*Q2*y + (-x)*y + x*z');\n", - " p[6] = sympify('Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " p[7] = sympify('2*Q2 + 3/2*Q1 + (-2*f)*Q2 + (-2*Q2)*t + (-c)*x + f*x + t*x + (-2*Q2)*y + x*y + (-x)*z');\n", - " p[8] = sympify('f');\n", - " p[9] = sympify('a*k');\n", - " p[10] = sympify('t'); \n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 20.0;\n", - " W[1] = 25.0;\n", - " W[2] = 65.0;\n", - " W[3] = 45.0;\n", - " W[4] = 75.0;\n", - " W[5] = 57.0;\n", - " W[6] = 63.0;\n", - " W[7] = 52.0;\n", - " W[8] = 30.0;\n", - " W[9] = 85.0;\n", - " W[10] = -40.0;\n", - " W[11] = 25.0;\n", - " W[12] = 70.0;\n", - " W[13] = 80.0;\n", - " W[14] = 70.0;\n", - " W[15] = 72.5;\n", - " W[16] = 20.0;\n", - " W[17] = -40.0;\n", - " W[18] = 35.0;\n", - " W[19] = 50.0;\n", - " W[20] = 90.0;\n", - " W[21] = 106.7;\n", - " W[22] = 94.8;\n", - " W[23] = 94.8;\n", - " W[24] = 40.0;\n", - " W[25] = 8.0;\n", - " W[26] = 15.0;\n", - " W[27] = 100.0;\n", - " W[28] = 113.5;\n", - " W[29] = 100.0;\n", - " W[30] = 111.2;\n", - " W[31] = 0.0;\n", - " W[32] = 54.0;\n", - " W[33] = 75.0;\n", - " W[34] = 33.0;\n", - " W[35] = 18.0;\n", - " W[36] = 23.0;\n", - " W[37] = 80.0;\n", - " W[38] = 87.0;\n", - " W[39] = 100.0;\n", - " W[40] = 12.0;\n", - " W[41] = 8.0;\n", - " W[42] = 91.0;\n", - " W[43] = 96.0;\n", - " W[44] = 65.0;\n", - " W[45] = 20.0;\n", - " W[46] = 80.0;\n", - " W[47] = 94.0;\n", - " W[48] = 95.0;\n", - " W[49] = 90.0;\n", - " W[50] = 94.0;\n", - " W[51] = 95.0;\n", - " W[52] = 50.0;\n", - " W[53] = 50.0;\n", - " W[54] = 35.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.50;\n", - " v[2] = 1.70;\n", - " v[3] = 0.80;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 0.80;\n", - " v[9] = 1.70;\n", - " v[10] = 1.50;\n", - "\n", - " # Site fractions\n", - " xvA = sympify('1 - a');\n", - " xNaA = sympify('a + (-a)*k');\n", - " xKA = sympify('a*k');\n", - " xMgM13 = sympify('1 + Q1 - x');\n", - " xFeM13 = sympify('-Q1 + x');\n", - " xMgM2 = sympify('1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y');\n", - " xFeM2 = sympify('-Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y');\n", - " xAlM2 = sympify('y');\n", - " xFe3M2 = sympify('f');\n", - " xTiM2 = sympify('t');\n", - " xCaM4 = sympify('c');\n", - " xMgM4 = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2 *t + c*x + Q2*y + x*z');\n", - " xFeM4 = sympify('Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " xNaM4 = sympify('z');\n", - " xSiT1 = sympify('1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a');\n", - " xAlT1 = sympify('1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " # Ideal mixing parameters\n", - " idm2[0] = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2;\n", - " idm2[1] = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm2[2] = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm2[3] = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2;\n", - " idm2[4] = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2;\n", - " idm2[5] = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm2[6] = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm2[7] = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm2[8] = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2;\n", - " idm2[9] = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm2[10] = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2;\n", - "\n", - " sf = [xvA, xNaA, xKA, xMgM13, xFeM13, xMgM2, xFeM2, xAlM2, xFe3M2, xTiM2, xCaM4, xMgM4, xFeM4, xNaM4, xSiT1, xAlT1, xOHV, xOV];\n", - "\n", - " xvA = sympify('sf_L_0_R_');\n", - " xNaA = sympify('sf_L_1_R_');\n", - " xKA = sympify('sf_L_2_R_');\n", - " xMgM13 = sympify('sf_L_3_R_');\n", - " xFeM13 = sympify('sf_L_4_R_');\n", - " xMgM2 = sympify('sf_L_5_R_');\n", - " xFeM2 = sympify('sf_L_6_R_');\n", - " xAlM2 = sympify('sf_L_7_R_');\n", - " xFe3M2 = sympify('sf_L_8_R_');\n", - " xTiM2 = sympify('sf_L_9_R_');\n", - " xCaM4 = sympify('sf_L_10_R_');\n", - " xMgM4 = sympify('sf_L_11_R_');\n", - " xFeM4 = sympify('sf_L_12_R_');\n", - " xNaM4 = sympify('sf_L_13_R_');\n", - " xSiT1 = sympify('sf_L_14_R_');\n", - " xAlT1 = sympify('sf_L_15_R_');\n", - " xOHV = sympify('sf_L_16_R_');\n", - " xOV = sympify('sf_L_17_R_'); \n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2;\n", - " idm[1] = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm[2] = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm[3] = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2;\n", - " idm[4] = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2;\n", - " idm[5] = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm[6] = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm[7] = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2;\n", - " idm[8] = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2;\n", - " idm[9] = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2;\n", - " idm[10] = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2;\n", - "\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - " gbase[8] = sympify('gb9');\n", - " gbase[9] = sympify('gb10');\n", - " gbase[10] = sympify('gb11');\n", - " \n", - " symb = ['x','y','z','a','k','c','f','t','Q1','Q2']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','z','a','k','c','f','t','Q1','Q2','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','ln']\n", - " \n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def ilm():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = ['']*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " p[0] = sympify('q');\n", - " p[1] = sympify('x - q');\n", - " p[2] = sympify('1 - x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 15.6;\n", - " W[1] = 26.6;\n", - " W[2] = 11.0; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFe2A = sympify('1/2*x + 1/2*q');\n", - " xTiA = sympify('1/2*x - 1/2*q');\n", - " xFe3A = sympify('1 - x');\n", - " xFe2B = sympify('1/2*x - 1/2*q');\n", - " xTiB = sympify('1/2*x + 1/2*q');\n", - " xFe3B = sympify('1 - x');\n", - "\n", - " sf = [xFe2A, xTiA, xFe3A, xFe2B, xTiB, xFe3B];\n", - "\n", - " xFe2A = sympify('sf_L_0_R_');\n", - " xTiA = sympify('sf_L_1_R_');\n", - " xFe3A = sympify('sf_L_2_R_');\n", - " xFe2B = sympify('sf_L_3_R_');\n", - " xTiB = sympify('sf_L_4_R_');\n", - " xFe3B = sympify('sf_L_5_R_'); \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xFe2A*xTiB;\n", - " idm[1] = 4.*xFe2A**(0.5)*xTiA**(0.5)*xFe2B**(0.5)*xTiB**(0.5);\n", - " idm[2] = xFe3A*xFe3B;\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['x','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def ilm_TJBH_2019():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " p[0] = sympify('q');\n", - " p[1] = sympify('i - q');\n", - " p[2] = sympify('1 - i');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 7.05;\n", - " W[1] = 14.3;\n", - " W[2] = 7.25; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeA = sympify('1/2*i + 1/2*q');\n", - " xTiA = sympify('1/2*i - 1/2*q');\n", - " xFe3A = sympify('1 - i');\n", - " xFeB = sympify('1/2*i - 1/2*q');\n", - " xTiB = sympify('1/2*i + 1/2*q');\n", - " xFe3B = sympify('1 - i');\n", - "\n", - " sf = [xFeA, xTiA, xFe3A, xFeB, xTiB, xFe3B];\n", - "\n", - " xFeA = sympify('sf_L_0_R_');\n", - " xTiA = sympify('sf_L_1_R_');\n", - " xFe3A = sympify('sf_L_2_R_');\n", - " xFeB = sympify('sf_L_3_R_');\n", - " xTiB = sympify('sf_L_4_R_');\n", - " xFe3B = sympify('sf_L_5_R_'); \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = xFeA**(0.5)*xTiB**(0.5);\n", - " idm[1] = 2.*xFeA**(0.25)*xTiA**(0.25)*xFeB**(0.25)*xTiB**(0.25);\n", - " idm[2] = xFe3A**(0.5)*xFe3B**(0.5);\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - "\n", - " symb = ['i','q']\n", - " sym_list = symb\n", - " \n", - " in_var = ['i','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var\n", - "\n", - "def spn():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " \n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " idm2 = [0]*n_em;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2.]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [-1,1]; # t range\n", - " Range[4] = [0,1]; # Q1 range\n", - " Range[5] = [0,1]; # Q2 range\n", - " Range[6] = [0,1]; # Q3 range\n", - "\n", - " p[0] = sympify('1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x');\n", - " p[1] = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x');\n", - " p[2] = sympify('1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y');\n", - " p[3] = sympify('-2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y');\n", - " p[4] = sympify('1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y');\n", - " p[5] = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " p[6] = sympify('c');\n", - " p[7] = sympify('t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = -8.2;\n", - " W[1] = 3.5;\n", - " W[2] = -13.0;\n", - " W[3] = 43.2;\n", - " W[4] = 49.1;\n", - " W[5] = -5.0;\n", - " W[6] = 22.5;\n", - " W[7] = 4.4;\n", - " W[8] = -6.0;\n", - " W[9] = 36.8;\n", - " W[10] = 20.0;\n", - " W[11] = 14.0;\n", - " W[12] = 21.5;\n", - " W[13] = -8.2;\n", - " W[14] = 18.1;\n", - " W[15] = 49.0;\n", - " W[16] = -19.0;\n", - " W[17] = 35.1;\n", - " W[18] = -4.0;\n", - " W[19] = 7.6;\n", - " W[20] = -11.0;\n", - " W[21] = 9.0;\n", - " W[22] = 18.1;\n", - " W[23] = 11.9;\n", - " W[24] = 62.2;\n", - " W[25] = -6.4;\n", - " W[26] = 24.3;\n", - " W[27] = 60.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgT = sympify('1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x');\n", - " xFeT = sympify('1/3*x + 2/3*Q2 + 1/3*t*x');\n", - " xAlT = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y');\n", - " xFe3T = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xMgM = sympify('1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x');\n", - " xFeM = sympify('-1/3*Q2 + 1/3*x + 1/3*t*x');\n", - " xAlM = sympify('2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y');\n", - " xFe3M = sympify('-1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xCrM = sympify('c');\n", - " xTiM = sympify('1/2*t');\n", - "\n", - " sf = [xMgT, xFeT, xAlT, xFe3T, xMgM, xFeM, xAlM, xFe3M, xCrM, xTiM];\n", - "\n", - " xMgT = sympify('sf_L_0_R_');\n", - " xFeT = sympify('sf_L_1_R_');\n", - " xAlT = sympify('sf_L_2_R_');\n", - " xFe3T = sympify('sf_L_3_R_');\n", - " xMgM = sympify('sf_L_4_R_');\n", - " xFeM = sympify('sf_L_5_R_');\n", - " xAlM = sympify('sf_L_6_R_');\n", - " xFe3M = sympify('sf_L_7_R_');\n", - " xCrM = sympify('sf_L_8_R_');\n", - " xTiM = sympify('sf_L_9_R_');\n", - " p1 = sympify('sf_L_10_R_');\n", - " \n", - " idm[0] = xMgT*xAlM;\n", - " idm[1] = 2*xAlT*xMgM**(.5)*xAlM**(.5);\n", - " idm[2] = xFeT*xAlM;\n", - " idm[3] = 2*xAlT*xFeM**(.5)*xAlM**(.5);\n", - " idm[4] = xFeT*xFe3M;\n", - " idm[5] = 2*xFe3T*xFeM**(.5)*xFe3M**(.5);\n", - " idm[6] = xMgT*xCrM;\n", - " idm[7] = 2*xMgT*xMgM**(.5)*xTiM**(.5);\n", - " \n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb1');\n", - " gbase[1] = sympify('gb2');\n", - " gbase[2] = sympify('gb3');\n", - " gbase[3] = sympify('gb4');\n", - " gbase[4] = sympify('gb5');\n", - " gbase[5] = sympify('gb6');\n", - " gbase[6] = sympify('gb7');\n", - " gbase[7] = sympify('gb8');\n", - "\n", - "\n", - "# x, y, c, t, Q1, Q2, Q = sympy.symbols('x y c t Q1 Q2 Q3', positive = True, real = True)\n", - " symb = ['x','y','c','t','Q1','Q2','Q3']\n", - " sym_list = symb\n", - " \n", - " in_var = ['x','y','c','t','Q1','Q2','Q3','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " \n", - " return sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# CHOOSE PHASE\n", - "# bi g ep pl4T mu ol cd opx cpx spn hb liq fl ilm ilm_TJBH_2019\n", - "ss = 'spn'\n", - "# output\n", - " \n", - "name = ss+'()'\n", - "sym_list, p, v, W, gbase, sf, idm, idm2, n_em, symmetry, Range, in_var, out_var = eval(name)\n", - "\n", - "calc_hes = 0;" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 0, - 16 - ] - }, - "outputs": [], - "source": [ - "# CALCULATE f0, jac and Hessian\n", - "R = sympify(\"R\");\n", - "T = sympify(\"T\");\n", - "eps = sympify(\"eps\");\n", - "\n", - "phi_p = np.identity(n_em);\n", - "mu_Gex = [0]*n_em;\n", - "mat_muMix = [0]*n_em;\n", - "mu_Total = [0]*n_em;\n", - "mat_phi = [0]*n_em;\n", - "Gsol = 0;\n", - "total_chem_comp = 0;\n", - "\n", - "#declare mu0[ii] and p[ii] again here\n", - "muzx = [0]*n_em\n", - "px = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " px[ii] = sympify('p'+str(ii))\n", - " muzx[ii] = sympify('muz'+str(ii))\n", - "\n", - "if symmetry == 0:\n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - " \n", - " # Second step \n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " sum_v = sum(np.multiply(p,v)) \n", - " mat_phi = np.multiply(p,v)/(sum_v)\n", - " mat_phix= mat_phi\n", - "\n", - " mat_phi = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " mat_phi[ii] = sympify('mat_phi'+str(ii))\n", - "\n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - mat_phi[jj])*(phi_p[ii][kk]-mat_phi[kk])*(W[it]*2*v[ii]/(v[jj]+v[kk]) );\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = mu; \n", - " Gsol = Gsol + px[ii]*muzx[ii];\n", - "\n", - "if symmetry == 1:\n", - " mat_phix = []\n", - " \n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - "\n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " \n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - p[jj])*(phi_p[ii][kk]-p[kk])*W[it];\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = mu; \n", - " Gsol = Gsol + px[ii]*muzx[ii];\n", - " \n", - "mx = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " mx[ii] = sympify('idm'+str(ii))\n", - " \n", - "mu_Gexx = [0]*n_em \n", - "for ii in range(0,n_em):\n", - " mu_Gexx[ii] = sympify('mu_Gex'+str(ii))\n", - " \n", - "muz = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " muz[ii] = (gbase[ii] + mu_Gexx[ii] + R*T*ln(mx[ii]))\n", - "\n", - "f0 = 0 \n", - "for ii in range(0,len(gbase)):\n", - " f0 = f0 + (sympify('muz'+str(ii)))*px[ii]\n", - "\n", - "# Site fraction \n", - "sf_size = len(sf)\n", - "sf0 = [0]*sf_size\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " sf0[oo] = -1.0*sf[oo] \n", - "\n", - "sym_list_size = len(sym_list)\n", - "ineq_sf = [['' for xx in range(sym_list_size)] for xx in range(sf_size)]\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " for pi,jj in enumerate(sym_list):\n", - " ineq_sf[oo][pi] = diff(ii,jj); \n", - " ineq_sf[oo][pi] *= -1.0;\n", - "\n", - "# IDM ineq\n", - "idm_size = len(idm)\n", - "sym_list_size = len(sym_list)\n", - "ineq_idm = [['' for xx in range(sym_list_size)] for xx in range(idm_size)]\n", - "\n", - "for oo,ii in enumerate(idm):\n", - " for pi,jj in enumerate(sym_list):\n", - " ineq_idm[oo][pi]= diff(ii,jj)*1.0;\n", - " \n", - "# turn rational and int to float\n", - "for i,b in enumerate(idm):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " idm[i] = idm[i].subs(a, float(a))\n", - " \n", - "for i,b in enumerate(pfrac):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " pfrac[i] = pfrac[i].subs(a, float(a))\n", - "\n", - "# for i,b in enumerate(dp_dx):\n", - "# for j,c in enumerate(b):\n", - "# for a in preorder_traversal(c):\n", - "# if isinstance(a, Rational):\n", - "# dp_dx[i][j] = dp_dx[i][j].subs(a, float(a))\n", - "\n", - "for i,b in enumerate(sf):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf[i] = sf[i].subs(a, float(a))\n", - " \n", - "for i,b in enumerate(sf0):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf0[i] = sf0[i].subs(a, float(a)) \n", - " \n", - "for i,b in enumerate(ineq_sf):\n", - " for j,c in enumerate(b):\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " ineq_sf[i][j] = ineq_sf[i][j].subs(a, float(a))\n", - " \n", - "for ii, val in enumerate(ineq_sf):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = str(val0)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " ineq_sf[ii][jj] = t0\n", - "\n", - "for ii, val in enumerate(sf0): \n", - " t0 = str(val)\n", - "\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - " sf0[ii] = t0 \n", - " \n", - "idm_p = [0]*n_em\n", - "for jj in range(0,n_em):\n", - " idm_p[jj] = -1.0*(idm[jj]/pfrac[jj])\n", - " \n", - "for ii, val in enumerate(idm_p): \n", - " t0 = str(val)\n", - "\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - " idm_p[ii] = str(t0)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "scrolled": true - }, - "outputs": [], - "source": [ - "#print vectorized non linear constraints (sf)\n", - "if 0==0:\n", - " \n", - " op = ''\n", - " os = ' '\n", - " \n", - " op += 'void '+ss+'_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){\\n'\n", - " for ii, val0 in enumerate(ineq_sf):\n", - "# op += os+'double c'+ str(ii)+'(unsigned n, const double *x, double *grad, void *data){\\n' \n", - " op += os+'result['+str(ii)+'] = ( eps_sf + ' + str(sf0[ii])+');\\n' \n", - " op += '\\n' \n", - " op += os+'if (grad) {\\n' \n", - " n = 0;\n", - " for ii, val0 in enumerate(ineq_sf):\n", - " for jj, val1 in enumerate(val0):\n", - " op += os+os+'grad['+str(n)+'] = ' + str((val1)) + ';\\n' \n", - " n += 1\n", - " op += os+'}\\n' \n", - " \n", - " op += '\\n' \n", - " op += os+'return;\\n' \n", - " op += '};\\n' \n", - " op += '\\n' \n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 0 - ] - }, - "outputs": [], - "source": [ - "# site fractions\n", - "if 0==0:\n", - " pout = sf\n", - "\n", - " for ii, val in enumerate(sf):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - "\n", - " for i,val in enumerate(pout):\n", - " op += os+'sf['+str(i)+'] = '+((pout[i]))+';\\n' \n", - "\n", - "print(op)\n" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 1 - ] - }, - "outputs": [], - "source": [ - "# dp dx\n", - "if 0==0:\n", - "\n", - " pout = (dp_dx)\n", - " for ii, val in enumerate(dp_dx):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = (str((val0)))\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii][jj] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += 'void dpdx_'+ss+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double **dp_dx = d->dp_dx;\\n\\n'\n", - "\n", - " for i,val in enumerate(pout):\n", - " for j,val2 in enumerate(val):\n", - " op += os+'dp_dx['+str(i)+']['+str(j)+'] = '+((pout[i][j]))+'; ' \n", - " op += os+'\\n'\n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 1 - ] - }, - "outputs": [], - "source": [ - "# endmember fractions (p)\n", - "if 0==0:\n", - " pout = p\n", - "\n", - " for ii, val in enumerate(pfrac):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += 'void px_'+ss+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double *p = d->p;;\\n'\n", - " \n", - " for i,val in enumerate(pfrac):\n", - " op += os+' p['+str(i)+'] = '+((pout[i]))+';\\n' \n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "code_folding": [ - 1 - ], - "scrolled": false - }, - "outputs": [], - "source": [ - "# other objective analytical formulation\n", - "if 0==0:\n", - " # PRINT OUT THE RESULTS FOR PYTHON\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += 'SS_ref XI_SS_'+ss+'_function(SS_ref SS_ref_db, double *bulk_rock, double P, double T, double obj_res, double ineq_res, int solver, double eps_bnds){\\n' \n", - " op += os+'\\n' \n", - " op += os+'/* OBJECTIVE FUNCTION AND GRADIENT DEFINITION */\\n'\n", - " op += os+'double obj(unsigned n, const double *x, double *grad, void *SS_ref_db) {\\n' \n", - " op += os+'\\n' \n", - " op += os+' SS_ref *d = (SS_ref *) SS_ref_db;\\n\\n'\n", - " op += os+' int n_em = d->n_em;\\n'\n", - " op += os+' double P = d->P;\\n'\n", - " op += os+' double T = d->T;\\n'\n", - " op += os+' double R = d->R;\\n\\n'\n", - "\n", - " for ii in range(0,len(sym_list)):\n", - " sym = str(sym_list[ii])\n", - " if sym == 'x':\n", - " sym += '1'\n", - " if sym == 'n':\n", - " sym += '1'\n", - " op += os+' double '+sym+' = x['+str(ii)+'];\\n'\n", - " op += os+'\\n'\n", - "\n", - " op += os+' double *gb = d->gb_lvl;\\n' \n", - " op += os+' double *p = d->p;\\n'\n", - " op += os+' double *mat_phi= d->mat_phi;\\n'\n", - " op += os+' double *mu_Gex = d->mu_Gex;\\n'\n", - " op += os+' double *idm = d->idm;\\n'\n", - " op += os+' double *sf = d->sf;\\n'\n", - " op += os+' double *mu = d->mu;\\n'\n", - " op += os+' double *dfx = d->dfx;\\n'\n", - " op += os+' double **dp_dx = d->dp_dx;\\n\\n'\n", - "\n", - " for i,val in enumerate(pfrac):\n", - " op += os+' p['+str(i)+'] = '+digit2index((pfrac[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " if any(mat_phix):\n", - " for i,val in enumerate(mat_phix):\n", - " op += os+' mat_phi['+str(i)+'] = '+digit2index((mat_phix[i]))+';\\n' \n", - " op += os+'\\n' \n", - "\n", - " for i,val in enumerate(mu_Gex):\n", - " op += os+' mu_Gex['+str(i)+'] = '+digit2index((mu_Gex[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - "# for i,val in enumerate(sf):\n", - "# op += os+' sf['+str(i)+'] = '+digit2index(ccode(sf[i]))+';\\n' \n", - "# op += os+'\\n'\n", - "\n", - " for i,val in enumerate(idm):\n", - " op += os+' idm['+str(i)+'] = '+brackets(ccode(digit2index((idm[i]))))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " for i,val in enumerate(muz):\n", - " op += os+' mu['+str(i)+'] = '+digit2index2((muz[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " for i,val in enumerate(dp_dx):\n", - " for j,val2 in enumerate(val):\n", - " op += os+' dp_dx['+str(i)+']['+str(j)+'] = '+digit2index((dp_dx[i][j]))+'; ' \n", - " op += os+'\\n'\n", - " op += os+'\\n'\n", - "\n", - " op += os+' for (int i = 0; i < (n_em-1); i++){\\n'\n", - " op += os+' dfx[i] = 0.0;\\n'\n", - " op += os+' for (int j = 0; j < n_em; j++){\\n'\n", - " op += os+' dfx[i] += mu[j]*dp_dx[j][i];\\n' \n", - " op += os+' }\\n' \n", - " op += os+' }\\n\\n' \n", - "\n", - " op += os+' if (grad) {\\n' \n", - " for ii in range(0,len(sym_list)):\n", - " op += os+' grad['+str(ii)+'] = creal(dfx['+str(ii)+']);\\n'\n", - " op += os+' }\\n'\n", - " op += os+' return ('+digit2index(str((f0)))+');\\n'\n", - " op += os+'};\\n\\n'\n", - "\n", - " op += os+'\\n'\n", - " op += os+'/* INEQUALITY CONSTRAINTS AND JAC */\\n'\n", - "\n", - " for ii, val0 in enumerate(ineq_sf):\n", - " op += os+'double c'+ str(ii)+'(unsigned n, const double *x, double *grad, void *data){\\n' \n", - " op += os+' if (grad) {\\n' \n", - "\n", - " for jj, val1 in enumerate(val0):\n", - " op += os+' grad['+str(jj)+'] = ' + str((val1)) + ';\\n' \n", - " op += os+' }\\n' \n", - " op += os+' return (' + str(sf0[ii])+');\\n' \n", - " op += os+'};\\n' \n", - "\n", - " op += os+'\\n' \n", - " op += os+'int n_em = SS_ref_db.n_em;\\n' \n", - " op += os+'unsigned int n = n_em -1;\\n\\n' \n", - "\n", - " op += os+'double *x = SS_ref_db.iguess; \\n' \n", - " op += os+'double lb[n_em-1]; \\n' \n", - " op += os+'double ub[n_em-1]; \\n\\n' \n", - " op += os+'for (int i = 0; i < (n_em-1); i++){\\n' \n", - " op += os+' lb[i] = SS_ref_db.box_bounds[i][0] + eps_bnds;\\n' \n", - " op += os+' ub[i] = SS_ref_db.box_bounds[i][1] - eps_bnds;\\n' \n", - " op += os+'}\\n' \n", - "\n", - " op += os+'\\n' \n", - " op += os+'/* DEFINE NLOPT SOLVER as LD_ MMA, SLSQP, CCSAQ */\\n'\n", - " op += os+'clock_t t; \\n' \n", - " op += os+'t = clock();\\n' \n", - " op += os+'nlopt_opt opt;\\n' \n", - " op += os+'\\n' \n", - " op += os+'if (solver == 0){\\n' \n", - " op += os+' opt = nlopt_create(NLOPT_LD_CCSAQ, (n));\\n' \n", - " op += os+'}\\n' \n", - " op += os+'else if (solver == 1){\\n' \n", - " op += os+' opt = nlopt_create(NLOPT_LD_MMA, (n));\\n' \n", - " op += os+'}\\n' \n", - " op += os+'else if (solver == 2){\\n' \n", - " op += os+' opt = nlopt_create(NLOPT_LD_SLSQP, (n));\\n' \n", - " op += os+'}\\n'\n", - " op += os+'nlopt_set_lower_bounds(opt, lb);\\n' \n", - " op += os+'nlopt_set_upper_bounds(opt, ub);\\n' \n", - " op += os+'nlopt_set_min_objective(opt, obj, &SS_ref_db);\\n' \n", - "\n", - " for ii in range(0,len(sf)):\n", - " sym = str(ii)\n", - " op += os+'nlopt_add_inequality_constraint(opt, c'+sym+', NULL, ineq_res);\\n'\n", - " op += os+'nlopt_set_ftol_rel(opt, obj_res);\\n' \n", - " op += os+'\\n' \n", - " op += os+'nlopt_set_maxtime(opt, maxtime);\\n' \n", - " op += os+'\\n' \n", - " op += os+'double minf;\\n' \n", - " op += os+'if (nlopt_optimize(opt, x, &minf) < 0) {\\n' \n", - " op += os+' printf(\" -> nlopt failed!\\\\n\");\\n' \n", - " op += os+'}\\n' \n", - " op += os+'\\n' \n", - " op += os+'t = clock() - t; \\n' \n", - " op += os+'SS_ref_db.LM_time = ((double)t)/CLOCKS_PER_SEC*1000; // in seconds \\n' \n", - " op += os+'\\n' \n", - " op += os+'nlopt_destroy(opt);\\n' \n", - " op += os+'\\n' \n", - " op += os+'/* Send back needed local solution parameters */\\n' \n", - " op += os+'SS_ref_db.xeos = x; \\n' \n", - " op += os+'SS_ref_db.df = minf; \\n' \n", - " op += os+'\\n' \n", - " op += os+'return SS_ref_db;\\n' \n", - " op += os+'\\n'\n", - " op += '};\\n' \n", - "\n", - "\n", - "\n", - "\n", - " print(op) " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "# GENERATE JACOBIAN MATRIX OF SITE FRACTIONS #\n", - "sp = '\\t'\n", - "\n", - "pp = '/**\\n'\n", - "pp += 'update dsf matrix: ' + ss + '\\n'\n", - "pp += '*/\\n'\n", - "pp += 'void dsf_'+ss+'(void *SS_ref_db, const double *x){\\n'\n", - "pp += sp+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - "pp += sp+'double **dsf = d->dsf;\\n'\n", - "pp += '\\n'\n", - "for ii, val0 in enumerate(ineq_sf): \n", - " pp += sp\n", - " for jj, val1 in enumerate(val0):\n", - " pp += 'dsf['+str(ii)+']['+str(jj)+']\\t= ' + str((val1)) + '; ' \n", - " pp += '\\n' \n", - "pp += '};\\n\\n'\n", - "\n", - "\n", - "print(pp)" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "[[1.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [1.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [1.0, 0.0, 0.0, 2.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [1.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]]\n" - ] - } - ], - "source": [ - "print(ol)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/deprecated/SS_Analytical_multi_DB.ipynb b/python/deprecated/SS_Analytical_multi_DB.ipynb deleted file mode 100755 index d246545f..00000000 --- a/python/deprecated/SS_Analytical_multi_DB.ipynb +++ /dev/null @@ -1,5076 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 33, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# Code to generate objective function Jacobian matrices from solution models for local minimization\n", - "# it also generates additional set of inequality constraints\n", - "\n", - "# last update 24.02.23, NR\n", - "import numpy as np\n", - "import math as math\n", - "import cmath\n", - "import time\n", - "import random\n", - "from sympy import *\n", - "from sympy.printing import print_ccode\n", - "\n", - "# EXPORT\n", - "import os, re\n", - "init_printing()" - ] - }, - { - "cell_type": "code", - "execution_count": 34, - "metadata": { - "code_folding": [ - 1, - 174, - 198, - 204, - 226, - 252, - 276, - 282 - ] - }, - "outputs": [], - "source": [ - "# non linear phase solver, include option to generate ghost points\n", - "def func_bnd_guess(name,bulk):\n", - " eps = 1e-14\n", - " if name == 'bi':\n", - " # def bnd():\n", - " t = 1\n", - " f = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, t),(0, f))\n", - " iguess = [0.15, 0.25, 0.4, 0.17, 0.25]\n", - " \n", - " elif name == 'ksp':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.1, 0.001]\n", - " \n", - " elif name == 'g':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, cr),(0, t))\n", - " iguess = [0.3, 0.2, 0.01, 0.01, 0.001]\n", - "\n", - " elif name == 'ep':\n", - " # def bnd():\n", - " f = 1\n", - " Q = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " Q = eps\n", - " box_bounds = ((0, f), (0, Q))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " elif name == 'pl':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1))\n", - " iguess = [0.8, 0.03]\n", - " \n", - " \n", - " elif name == 'mu':\n", - " # def bnd():\n", - " f = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " \n", - " box_bounds = ((0, 1), (0, 1),(0, f), (0, 1),(0, 1))\n", - " iguess = [0.25, 0.6, 0.17, 0.06, 0.004]\n", - " \n", - " elif name == 'ol':\n", - " # def bnd():\n", - " box_bounds = ((0, 1), (0, 1),(0, 1))\n", - " iguess = [0.4, 0.002, 0.01]\n", - " \n", - " elif name == 'cd':\n", - " # def bnd():\n", - " h = 1\n", - "\n", - " if bulk[10] == 0:\n", - " h = eps\n", - " box_bounds = ((0, 1), (0, h))\n", - " iguess = [0.8, 0.03]\n", - "\n", - " elif name == 'opx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (-1, 1),(0, f),(0, t), (0, cr),(0, 1))\n", - " iguess = [0.05, 0.006, 0.025, 0.032, 0.1, 0.001, 0.001, 0.001] \n", - "\n", - " \n", - " elif name == 'cpx':\n", - " # def bnd():\n", - " f = 1\n", - " cr = 1\n", - " t = 1\n", - "\n", - " if bulk[8] == 0:\n", - " f = eps\n", - " if bulk[9] == 0:\n", - " cr = eps\n", - " if bulk[7] == 0:\n", - " t = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 2),(0, 1), (0, 1),(-1, 1),(0, f), (0, cr),(0, t), (0, 1))\n", - " iguess = [0.075, 0.1120, 0.05, 0.11, -0.0005, 0.001, 0.001, 0.001, 0.001]\n", - "\n", - " \n", - " elif name == 'spn':\n", - " # def bnd():\n", - " y = 1\n", - " c = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " y = eps\n", - " if bulk[9] == 0:\n", - " c = eps_\n", - " box_bounds = ((0, 1), (0, y),(0, c), (0, t),(-1, 1),(-1, 1), (-1, 1))\n", - " iguess = [0.1, 0.05, 0.05, 0.05, 0.02, 0.02, 0.02]\n", - " \n", - " elif name == 'hb':\n", - " # def bnd():\n", - " f = 1\n", - " t = 1\n", - "\n", - " if bulk[7] == 0:\n", - " t = eps\n", - " if bulk[8] == 0:\n", - " f = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1),(0, 1), (0, f),(0, t), (-1, 1),(-1, 1))\n", - " iguess = [0.3, 0.2, 0.01, 0.45, 0.01, 0.8, 0.05, 0.01, -0.01, 0.1]\n", - " \n", - " elif name == 'liq':\n", - " # def bnd():\n", - " hm = 1\n", - " ek = 1\n", - " ti = 1\n", - " h2o = 1\n", - " \n", - " if bulk[7] == 0:#ti\n", - " ti = eps\n", - " if bulk[8] == 0:#chr\n", - " hm = eps\n", - " if bulk[9] == 0:#o\n", - " ek = eps\n", - " if bulk[10] == 0:#h2o\n", - " h2o = eps\n", - "\n", - " box_bounds = ((0, 1), (0, 1),(0, 1), (0, 1),(0, 1), (0, hm),(0, ek), (0, ti),(0, 1), (0, 1), (0, h2o))\n", - " iguess = [0.2,0.2,0.1,0.1,0.05,0.001,0.001,0.001,0.001,0.001,0.001]\n", - "\n", - " elif name == 'ilm':\n", - " # def bnd():\n", - " x2 = 0\n", - " if bulk[8] == 0:\n", - " x2 = 1 - eps\n", - "\n", - " box_bounds = ((x2, 1.), (-0.99, 0.99))\n", - " iguess = [0.8, 0.55]\n", - "\n", - " else:\n", - " display('Either phase is not defined or there is a typo')\n", - " \n", - "\n", - " return (box_bounds,iguess)\n", - "\n", - "def digit2index2(eq): \n", - " eq = re.sub(r'[m][u][z]([0-9][0-9])', r'mu[\\1]',str(eq) )\n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9][0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9][0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9][0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9][0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9][0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9][0-9])', r'bulk[\\1]',str(eq) ) \n", - " eq = re.sub(r'[c][o][m][p]([0-9][0-9])', r'chem_comp[\\1]',str(eq) ) \n", - " \n", - " eq = re.sub(r'[m][u][z]([0-9])', r'mu[\\1]',str(eq) ) \n", - " eq = re.sub(r'[m][u][_][G][e][x]([0-9])', r'mu_Gex[\\1]',str(eq) )\n", - " eq = re.sub(r'[p][h][i]([0-9])', r'phi[\\1]',str(eq) )\n", - " eq = re.sub(r'[i][d][m]([0-9])', r'idm[\\1]',str(eq) )\n", - " eq = re.sub(r'[g][b]([0-9])', r'gb[\\1]',str(eq) )\n", - " eq = re.sub(r'[p]([0-9])', r'p[\\1]',str(eq) )\n", - " eq = re.sub(r'[c][o][m][p]([0-9])', r'chem_comp[\\1]',str(eq) )\n", - " eq = re.sub(r'[b][u][l][k]([0-9])', r'bulk[\\1]',str(eq) ) \n", - "\n", - " eq = re.sub(r'[l][o][g]', r'creal(clog',str(eq) )\n", - " eq = re.sub(r'[)][ ][+][ ][g]', r')) + g',str(eq) )\n", - " eq = re.sub(r'[p][o][w]', r'cpow',str(eq) )\n", - " return(eq) \n", - "\n", - "def replaceSymbols(op,in_var,out_var): \n", - " regin = 'r\\'([' + in_var +']*)\\''\n", - " regout = 'r\\'' + out_var +'\\''\n", - " t0 = re.sub(in_var, out_var,op ) \n", - " return(t0)\n", - "# for make endmembers -> get gb\n", - "def print_em_gb(em,din):\n", - " dout = str(din)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.gb'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = 'z_b.'+str(i)\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " \n", - " return dout\n", - " \n", - "def print_em_shearM(em,din):\n", - " din_dependent = sympify('0');\n", - " for i in din.free_symbols: \n", - " if i in em:\n", - " r = din.as_independent(i)\n", - " # print(sympify(r[1]))\n", - " din_dependent += (sympify(r[1]))\n", - "\n", - " dout = str(din_dependent)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.ElShearMod'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - "\n", - " return dout\n", - "\n", - "def print_em_C(em,din):\n", - " din_dependent = sympify('0');\n", - " for i in din.free_symbols: \n", - " if i in em:\n", - " r = din.as_independent(i)\n", - " din_dependent += (sympify(r[1]))\n", - "\n", - " dout = str(din_dependent)\n", - " for i in din.free_symbols:\n", - " if i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " sym = str(i)[2:]+'_di.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'o_'):\n", - " sym = str(i)[2:]+'_or.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " elif (str(i)[0:2] == 'e_'):\n", - " sym = str(i)[2:]+'_eq.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " else:\n", - " sym = str(i)+'_eq.C[i]'\n", - " dout= replaceSymbols(dout,str(i),sym)\n", - " return dout\n", - "\n", - "def print_W(w):\n", - " var = str(W[i])\n", - " var = replaceSymbols(var,'P','SS_ref_db.P')\n", - " var = replaceSymbols(var,'T','SS_ref_db.T')\n", - " return var\n", - "\n", - "def eval_sf(sf_pc,cv2sf):\n", - " sf_ok = 1\n", - " for i,val in enumerate(sf):\n", - " sf_pc[i] = eval(cv2sf[i]) \n", - " if sf_pc[i] < 1e-6:\n", - " sf_ok = 0\n", - " return sf_ok\n", - "op = ''" - ] - }, - { - "cell_type": "code", - "execution_count": 35, - "metadata": { - "code_folding": [ - 2, - 209, - 375, - 448, - 526, - 627, - 727, - 828, - 890, - 952, - 1097, - 1261, - 1380, - 1560, - 1625 - ] - }, - "outputs": [], - "source": [ - "# ss database igneous _ig\n", - "\n", - "def liq_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 12\n", - "\n", - " W = [0]*66\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " psf = [0]*n_em; \n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - "\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # yct range\n", - " Range[10] = [0,1]; # h2o range\n", - "\n", - " emname = ['q4L','sl1L','wo1L','fo2L','fa2L','jdL','hmL','ekL','tiL','kjL','ctL','h2o1L']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('4* qL + 0.22 - 0.059* P');\n", - " make[1] = sympify('silL + 6.2 - 0.318 *P');\n", - " make[2] = sympify('woL - 0.45 - 0.114 *P');\n", - " make[3] = sympify('2 *foL + 8.67 - 0.131 *P');\n", - " make[4] = sympify('2* faL + 13.7 - 0.055 *P');\n", - " make[5] = sympify('abL - qL + 12.19 - 0.089 *P');\n", - " make[6] = sympify('1/2* hemL + 3.3 - 0.032* P');\n", - " make[7] = sympify('1/2 *eskL + 24.85 + 0.245 *P');\n", - " make[8] = sympify('ruL + 5.58 - 0.489* P');\n", - " make[9] = sympify('kspL - qL + 11.98 - 0.21* P');\n", - " make[10] = sympify('woL + silL - qL - 108.3 + 0.055* T + 0.053 *P');\n", - " make[11] = sympify('h2oL + 3.2 - 0.0039 *T + 0.00087 *P');\n", - "\n", - " \n", - " p[0] = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " p[1] = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " p[2] = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " p[3] = sympify('fo + 3/4*yct*fo');\n", - " p[4] = sympify('fa + 3/4*yct*fa');\n", - " p[5] = sympify('jd + 3/4*yct*jd');\n", - " p[6] = sympify('hm + 3/4*yct*hm');\n", - " p[7] = sympify('ek + 3/4*yct*ek');\n", - " p[8] = sympify('ti + 3/4*yct*ti');\n", - " p[9] = sympify('kj + 3/4*yct*kj');\n", - " p[10] = sympify('yct');\n", - " p[11] = sympify('h2o + 3/4*yct*h2o');\n", - " \n", - " \n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)');\n", - " psl = sympify('sl + 3/4*yct*sl + (-yct)');\n", - " pwo = sympify('wo + 3/4*yct*wo + (-yct)');\n", - " pjd = sympify('jd + 3/4*yct*jd');\n", - " phm = sympify('hm + 3/4*yct*hm');\n", - " pek = sympify('ek + 3/4*yct*ek');\n", - " pti = sympify('ti + 3/4*yct*ti');\n", - " pkj = sympify('kj + 3/4*yct*kj');\n", - " pct = sympify('yct');\n", - " pol = sympify('fo + fa + 3/4*yct*(fo + fa)');\n", - " sumT = sympify('1 - h2o + (-3/4*yct)*h2o');\n", - " mgM = sympify('4*fo');\n", - " feM = sympify('4*fa');\n", - " CaM = sympify('wo');\n", - " AlM = sympify('sl');\n", - " sumM = sympify('4*fo + 4*fa + sl + wo');\n", - " xh = sympify('h2o');\n", - " xv = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pjd, phm, pek, pti, pkj, pct, pol, sumT, mgM, feM, CaM, AlM, sumM, xh, xv];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 9.5 - 0.10*P;\n", - " W[1] = -10.3;\n", - " W[2] = -26.5 - 3.12*P;\n", - " W[3] = -12.0 - 0.55*P;\n", - " W[4] = -15.1 - 0.13*P;\n", - " W[5] = 20.0;\n", - " W[6] = 0;\n", - " W[7] = 24.6;\n", - " W[8] = -17.8 - 0.05*P;\n", - " W[9] = -14.6;\n", - " W[10] = 17.8 - 0.61*P;\n", - " W[11] = -26.5 + 0.85*P;\n", - " W[12] = 2.2;\n", - " W[13] = 2.5;\n", - " W[14] = 16.8;\n", - " W[15] = -5.0;\n", - " W[16] = 0;\n", - " W[17] = 15.2 - 0.04*P;\n", - " W[18] = 7.0;\n", - " W[19] = 4.0;\n", - " W[20] = 23.7 - 0.94*P;\n", - " W[21] = 25.5 + 0.11*P;\n", - " W[22] = 14.0;\n", - " W[23] = -1.2;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 18.0;\n", - " W[27] = -1.1;\n", - " W[28] = 9.5;\n", - " W[29] = 40.3 - 0.86*P;\n", - " W[30] = 18.0;\n", - " W[31] = 1.5;\n", - " W[32] = 0;\n", - " W[33] = 0;\n", - " W[34] = 7.5;\n", - " W[35] = 3.0;\n", - " W[36] = -5.6;\n", - " W[37] = 9.4 - 1.58*P;\n", - " W[38] = 7.5 - 0.05*P;\n", - " W[39] = -30.0;\n", - " W[40] = 0;\n", - " W[41] = 6.7;\n", - " W[42] = 10.0;\n", - " W[43] = -6.5;\n", - " W[44] = 9.2 - 1.58*P;\n", - " W[45] = 10.0;\n", - " W[46] = 0;\n", - " W[47] = 16.5 + 0.14*P;\n", - " W[48] = -5.9;\n", - " W[49] = 7.6;\n", - " W[50] = -8.3 - 0.06*P; \n", - " W[51] = 0;\n", - " W[52] = 0;\n", - " W[53] = 10.0;\n", - " W[54] = 0;\n", - " W[55] = 60.0 - 0.66*P;\n", - " W[56] = 0;\n", - " W[57] = 0;\n", - " W[58] = 0;\n", - " W[59] = 30.0 - 0.66*P; \n", - " W[60] = 9.0;\n", - " W[61] = 0;\n", - " W[62] = 30.0 - 0.60*P;\n", - " W[63] = -5.6;\n", - " W[64] = -0.1 + 0.22*P;\n", - " W[65] = 17.3 + 0.05*P;\n", - "\n", - " v[0] = 100.00;\n", - " v[1] = 120.00;\n", - " v[2] = 140.00;\n", - " v[3] = 240.00;\n", - " v[4] = 100.00;\n", - " v[5] = 120.00;\n", - " v[6] = 100.00;\n", - " v[7] = 100.00;\n", - " v[8] = 100.00;\n", - " v[9] = 100.00;\n", - " v[10] = 100.00;\n", - " v[11] = 100.00;\n", - "\n", - " idm[0] = sympify('xv**2*(sumT**-1)*pq');\n", - " idm[1] = sympify('xv**2*(sumT**-1)*psl*AlM*sumM**-1');\n", - " idm[2] = sympify('xv**2*(sumT**-1)*pwo*CaM*sumM**-1');\n", - " idm[3] = sympify('xv**2*(sumT**-1)*pol*mgM**4*sumM**-4');\n", - " idm[4] = sympify('xv**2*(sumT**-1)*pol*feM**4*sumM**-4');\n", - " idm[5] = sympify('xv**2*(sumT**-1)*pjd');\n", - " idm[6] = sympify('xv**2*(sumT**-1)*phm');\n", - " idm[7] = sympify('xv**2*(sumT**-1)*pek');\n", - " idm[8] = sympify('xv**2*(sumT**-1)*pti');\n", - " idm[9] = sympify('xv**2*(sumT**-1)*pkj');\n", - " idm[10] = sympify('xv**2*(sumT**-1)*pct');\n", - " idm[11] = sympify('xh**2');\n", - " \n", - " sym_sf = ['pq', 'psl', 'pwo', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'pct', 'pol', 'sumT', 'mgM', 'feM', 'CaM', 'AlM', 'sumM', 'xh', 'xv'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " gbase[9] = sympify('gb9');\n", - " gbase[10] = sympify('gb10');\n", - " gbase[11] = sympify('gb11');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o']\n", - " \n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','yct','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " in_sf = ['pq', 'psl', 'pwo', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'pct', 'pol', 'sumT', 'mgM', 'feM', 'CaM', 'AlM', 'sumM', 'xh', 'xv'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def fl_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.99;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # wo range\n", - " Range[1] = [0,1]; # sl range\n", - " Range[2] = [0,1]; # fo range\n", - " Range[3] = [0,1]; # fa range\n", - " Range[4] = [0,1]; # jd range\n", - " Range[5] = [0,1]; # hm range\n", - " Range[6] = [0,1]; # ek range\n", - " Range[7] = [0,1]; # ti range\n", - " Range[8] = [0,1]; # kj range\n", - " Range[9] = [0,1]; # h2o range\n", - " \n", - " emname = ['qfL','slfL','wofL','fofL','fafL','jdfL','hmfL','ekfL','tifL','kjfL','h2o']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('4* qL + 2.1 - 0.051* P');\n", - " make[1] = sympify('silL + 6.72 - 0.313 *P');\n", - " make[2] = sympify('woL + 0.22 - 0.12 *P');\n", - " make[3] = sympify('2* foL + 8.59 - 0.136* P');\n", - " make[4] = sympify('2 *faL + 13.56 - 0.052 *P');\n", - " make[5] = sympify('abL - qL + 12.32 - 0.099 *P');\n", - " make[6] = sympify('1/2 *hemL + 4.05 - 0.077 *P');\n", - " make[7] = sympify('1/2 *eskL + 24.75 + 0.245 *P');\n", - " make[8] = sympify('ruL + 5.6 - 0.489 *P');\n", - " make[9] = sympify('kspL - qL + 12.88 - 0.227 *P');\n", - " make[10] = sympify('H2O');\n", - "\n", - " p[0] = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " p[1] = sympify('sl');\n", - " p[2] = sympify('wo');\n", - " p[3] = sympify('fo');\n", - " p[4] = sympify('fa');\n", - " p[5] = sympify('jd');\n", - " p[6] = sympify('hm');\n", - " p[7] = sympify('ek');\n", - " p[8] = sympify('ti');\n", - " p[9] = sympify('kj');\n", - " p[10] = sympify('h2o');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 0;\n", - " W[1] = 0;\n", - " W[2] = 0;\n", - " W[3] = 0;\n", - " W[4] = 0;\n", - " W[5] = 0;\n", - " W[6] = 0;\n", - " W[7] = 0;\n", - " W[8] = 0;\n", - " W[9] = 59.0 - 0.82*P;\n", - " W[10] = 0;\n", - " W[11] = 0;\n", - " W[12] = 0;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " W[15] = 0;\n", - " W[16] = 0;\n", - " W[17] = 0;\n", - " W[18] = 57.6 - 0.80*P;\n", - " W[19] = 0;\n", - " W[20] = 0;\n", - " W[21] = 0;\n", - " W[22] = 0;\n", - " W[23] = 0;\n", - " W[24] = 0;\n", - " W[25] = 0;\n", - " W[26] = 72.2 - 0.67*P;\n", - " W[27] = 0;\n", - " W[28] = 0;\n", - " W[29] = 0;\n", - " W[30] = 0;\n", - " W[31] = 0;\n", - " W[32] = 0;\n", - " W[33] = 71.7 - 1.10*P;\n", - " W[34] = 0;\n", - " W[35] = 0;\n", - " W[36] = 0;\n", - " W[37] = 0;\n", - " W[38] = 0;\n", - " W[39] = 71.7 - 1.10*P;\n", - " W[40] = 0;\n", - " W[41] = 0;\n", - " W[42] = 0;\n", - " W[43] = 0;\n", - " W[44] = 57.0 - 0.79*P;\n", - " W[45] = 0;\n", - " W[46] = 0;\n", - " W[47] = 0;\n", - " W[48] = 73.0 - 0.66*P;\n", - " W[49] = 0;\n", - " W[50] = 0;\n", - " W[51] = 73.0 - 0.66*P;\n", - " W[52] = 0;\n", - " W[53] = 75.0 - 0.67*P;\n", - " W[54] = 44.9 - 1.19*P;\n", - " v = 0.0;\n", - "\n", - " # Site fractions\n", - " pq = sympify('1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o');\n", - " psl = sympify('sl');\n", - " pwo = sympify('wo');\n", - " pfo = sympify('fo');\n", - " pfa = sympify('fa');\n", - " pjd = sympify('jd');\n", - " phm = sympify('hm');\n", - " pek = sympify('ek');\n", - " pti = sympify('ti');\n", - " pkj = sympify('kj');\n", - " ph2o= sympify('h2o');\n", - " fac = sympify('1 - h2o');\n", - "\n", - " sf = [pq, psl, pwo, pfo, pfa, pjd, phm, pek, pti, pkj, ph2o, fac];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('fac*pq');\n", - " idm[1] = sympify('fac*psl');\n", - " idm[2] = sympify('fac*pwo');\n", - " idm[3] = sympify('fac*pfo');\n", - " idm[4] = sympify('fac*pfa');\n", - " idm[5] = sympify('fac*pjd');\n", - " idm[6] = sympify('fac*phm');\n", - " idm[7] = sympify('fac*pek');\n", - " idm[8] = sympify('fac*pti');\n", - " idm[9] = sympify('fac*pkj');\n", - " idm[10] = sympify('ph2o**2');\n", - " \n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " gbase[9] = sympify('gb9');\n", - " gbase[10] = sympify('gb10');\n", - "\n", - "\n", - " symb = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o']\n", - "\n", - " in_var = ['wo','sl','fo','fa','jd','hm','ek','ti','kj','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','x[10]','ln']\n", - " \n", - " in_sf = ['pq', 'psl', 'pwo', 'pfo', 'pfa', 'pjd', 'phm', 'pek', 'pti', 'pkj', 'ph2o', 'fac'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - "\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def pl4T_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3 # 3 endmembers and 2 compositional variables\n", - "\n", - " W = [0]*3\n", - " v = [0]*3\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.124;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " IG[0] = 0.8;\n", - " IG[1] = 0.03;\n", - " \n", - " # Validity bounds (need as many slack variables and Lagrange multiplier as there is range bounds)\n", - " # Dim = n_emm - 1\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - " \n", - " Range[0] = [0,1]; # ca range\n", - " Range[1] = [0,1]; # k range\n", - "\n", - " emname = ['ab','an','san']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('ab');\n", - " make[1] = sympify('an');\n", - " make[2] = sympify('san');\n", - " \n", - " p[0] = sympify('1 - k - ca');\n", - " p[1] = sympify('ca');\n", - " p[2] = sympify('k');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 14.6 - 0.00935*T - 0.04*P;\n", - " W[1] = 24.1 - 0.00957*T + 0.338*P;\n", - " W[2] = 48.5 - 0.13*P;\n", - " v[0] = 0.674;\n", - " v[1] = 0.55;\n", - " v[2] = 1.0;\n", - "\n", - " # Site fractions\n", - " xNaA = sympify('1 - ca - k');\n", - " xCaA = sympify('ca');\n", - " xKA = sympify('k');\n", - " xAlTB = sympify('1/4 + 1/4*ca');\n", - " xSiTB = sympify('3/4 - 1/4*ca');\n", - "\n", - " sf = [xNaA, xCaA, xKA, xAlTB, xSiTB];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - " idm[1] = sympify('2.0*xCaA*xAlTB**(1/2)*xSiTB**(1/2)');\n", - " idm[2] = sympify('1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['ca','k']\n", - " \n", - " in_var = ['ca','k','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " \n", - " in_sf = ['xNaA', 'xCaA', 'xKA', 'xAlTB', 'xSiTB'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ol_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.09;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # Q range\n", - "\n", - " emname = ['mont','fa','fo','cfm']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mont');\n", - " make[1] = sympify('fa');\n", - " make[2] = sympify('fo');\n", - " make[3] = sympify('1/2 *fa + 1/2 *fo');\n", - " \n", - " p[0] = sympify('c');\n", - " p[1] = sympify('-q + x');\n", - " p[2] = sympify('1 - c - q - x + c*x');\n", - " p[3] = sympify('2*q + (-c)*x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 24.;\n", - " W[1] = 38.;\n", - " W[2] = 24.;\n", - " W[3] = 9.;\n", - " W[4] = 4.5;\n", - " W[5] = 4.5; \n", - " v = 0.\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 + q - x');\n", - " xFeM1 = sympify('-q + x');\n", - " xMgM2 = sympify('1 - c - q - x + c*x');\n", - " xFeM2 = sympify('q + x + (-c)*x');\n", - " xCaM2 = sympify('c');\n", - " \n", - " idm2[0] = xMgM1*xCaM2;\n", - " idm2[1] = xFeM1*xFeM2;\n", - " idm2[2] = xMgM1*xMgM2;\n", - " idm2[3] = xMgM1*xFeM2;\n", - " \n", - " sf = [xMgM1, xFeM1, xMgM2, xFeM2, xCaM2];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xCaM2');\n", - " idm[1] = sympify('xFeM1*xFeM2');\n", - " idm[2] = sympify('xMgM1*xMgM2');\n", - " idm[3] = sympify('xMgM1*xFeM2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " \n", - " symb = ['x','c','q']\n", - "\n", - " in_var = ['x','c','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - "\n", - " in_sf = ['xMgM1', 'xFeM1', 'xMgM2', 'xFeM2', 'xCaM2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mu_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # n range\n", - " Range[4] = [0,1]; # c range\n", - "\n", - " emname = ['mu','cel','fcel','pa','mam','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu');\n", - " make[1] = sympify('cel');\n", - " make[2] = sympify('fcel');\n", - " make[3] = sympify('pa');\n", - " make[4] = sympify('ma + 6.5');\n", - " make[5] = sympify('1/2 *andr - 1/2* gr + mu + 25');\n", - " \n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1. - x - y + x*y');\n", - " p[2] = sympify('x + (-x)*y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0. + 0.20*P;\n", - " W[1] = 0. + 0.20*P;\n", - " W[2] = 10.12 + 0.0034*T + 0.353*P;\n", - " W[3] = 35.0;\n", - " W[4] = 0.;\n", - " W[5] = 0.;\n", - " W[6] = 45.0 + 0.25*P;\n", - " W[7] = 50.0;\n", - " W[8] = 0.;\n", - " W[9] = 45.0 + 0.25*P;\n", - " W[10] = 50.0;\n", - " W[11] = 0.;\n", - " W[12] = 15.0;\n", - " W[13] = 30.0;\n", - " W[14] = 35.0;\n", - " v[0] = 0.63;\n", - " v[1] = 0.63;\n", - " v[2] = 0.63;\n", - " v[3] = 0.37;\n", - " v[4] = 0.63;\n", - " v[5] = 0.63;\n", - "\n", - " # Site fractions\n", - " xKA = sympify('1. - c - n');\n", - " xNaA = sympify('n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1. - x - y + x*y');\n", - " xFeM2A = sympify('x + (-x)*y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1. - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1. - 1./2.*c - 1./2.*y');\n", - " xAlT1 = sympify('1./2.*c + 1./2.*y'); \n", - " \n", - " sf = [xKA, xNaA, xCaA, xMgM2A, xFeM2A, xAlM2A, xAlM2B, xFe3M2B, xSiT1, xAlT1];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1');\n", - " idm[1] = sympify('xKA*xMgM2A*xAlM2B*(xSiT1**2)');\n", - " idm[2] = sympify('xKA*xFeM2A*xAlM2B*(xSiT1**2)');\n", - " idm[3] = sympify('4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1');\n", - " idm[4] = sympify('xCaA*xAlM2A*xAlM2B*(xAlT1**2)');\n", - " idm[5] = sympify('4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " symb = ['x','y','f','n','c']\n", - "\n", - " in_var = ['x','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " in_sf = ['xKA', 'xNaA', 'xCaA', 'xMgM2A', 'xFeM2A', 'xAlM2A', 'xAlM2B', 'xFe3M2B', 'xSiT1', 'xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def bi_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.12;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # y range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # t range\n", - " Range[4] = [0,1]; # Q range\n", - " \n", - " emname =['phl','annm','obi','east','tbi','fbi']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('phl');\n", - " make[1] = sympify('ann - 6');\n", - " make[2] = sympify('1/3 *ann + 2/3 *phl - 6');\n", - " make[3] = sympify('east ');\n", - " make[4] = sympify('- br + phl + ru + 55');\n", - " make[5] = sympify('1/2 *andr + east - 1/2 *gr - 3');\n", - "\n", - " p[0] = sympify('1.0 - f - t - x - y - 2.0/3.0*q + f*x + t*x + x*y');\n", - " p[1] = sympify('-1/3*q + x');\n", - " p[2] = sympify('q -f*x -t*x -x*y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('t');\n", - " p[5] = sympify('f');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12.;\n", - " W[1] = 4.;\n", - " W[2] = 10.;\n", - " W[3] = 30.;\n", - " W[4] = 8.;\n", - " W[5] = 8.;\n", - " W[6] = 5.;\n", - " W[7] = 32.;\n", - " W[8] = 13.6;\n", - " W[9] = 7.;\n", - " W[10] = 24.;\n", - " W[11] = 5.6;\n", - " W[12] = 40.0;\n", - " W[13] = 1.0;\n", - " W[14] = 40.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgM3 = sympify('1 - f - t - x - y - 2/3*q + f*x + t*x + x*y');\n", - " xFeM3 = sympify('x + 2/3*q + (-f)*x + (-t)*x + (-x)*y');\n", - " xFe3M3 = sympify('f');\n", - " xTiM3 = sympify('t');\n", - " xAlM3 = sympify('y');\n", - " xMgM12 = sympify('1 + 1/3*q - x');\n", - " xFeM12 = sympify('-1/3*q + x');\n", - " xSiT = sympify('1/2 - 1/2*f - 1/2*y');\n", - " xAlT = sympify('1/2 + 1/2*f + 1/2*y');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " sf = [xMgM3, xFeM3, xFe3M3, xTiM3, xAlM3, xMgM12, xFeM12, xSiT, xAlT, xOHV, xOV];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[1] = sympify(' 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[2] = sympify(' 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2');\n", - " idm[3] = sympify('xAlM3*xMgM12**2*xAlT**2*xOHV**2');\n", - " idm[4] = sympify(' 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2');\n", - " idm[5] = sympify('xFe3M3*xMgM12**2*xAlT**2*xOHV**2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " \n", - " symb = ['x','y','f','t','q']\n", - "\n", - " in_var = ['x','y','f','t','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xMgM3', 'xFeM3', 'xFe3M3', 'xTiM3', 'xAlM3', 'xMgM12', 'xFeM12', 'xSiT', 'xAlT', 'xOHV', 'xOV']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - " \n", - " \n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def g_ig():\n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*6\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # c range\n", - " Range[2] = [0,1]; # f range\n", - " Range[3] = [0,1]; # cr range\n", - " Range[4] = [0,1]; # t range\n", - "\n", - "\n", - " emname = ['py','alm','gr','andr','knom','tig']\n", - " make = [0]*n_em\n", - " make[0] = sympify('py');\n", - " make[1] = sympify('alm');\n", - " make[2] = sympify('gr');\n", - " make[3] = sympify('andr');\n", - " make[4] = sympify('knor + 18.2');\n", - " make[5] = sympify('py + 1/2 *e_per + 1/2 *ru - 1/2 *cor + 46.7 - 0.0173 *T');\n", - " \n", - " \n", - " p[0] = sympify('1 - c - cr - x - 4*t + c*x');\n", - " p[1] = sympify('x + (-c)*x');\n", - " p[2] = sympify('c - f');\n", - " p[3] = sympify('f');\n", - " p[4] = sympify('cr');\n", - " p[5] = sympify('4*t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 4.0 + 0.10*P;\n", - " W[1] = 45.4 - 0.010*T + 0.04*P;\n", - " W[2] = 107.0 - 0.010*T - 0.036*P;\n", - " W[3] = 2.0;\n", - " W[4] = 0;\n", - " W[5] = 17.0 - 0.010*T + 0.10*P;\n", - " W[6] = 65.0 - 0.010*T + 0.039*P;\n", - " W[7] = 6.0 + 0.01*P;\n", - " W[8] = 0;\n", - " W[9] = 2.0;\n", - " W[10] = 1.0 - 0.010*T + 0.18*P;\n", - " W[11] = 0;\n", - " W[12] = 63.0 - 0.010*T + 0.10*P;\n", - " W[13] = 0;\n", - " W[14] = 0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 2.50;\n", - " v[3] = 2.50;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - c - x + c*x');\n", - " xFeM1 = sympify('x + (-c)*x');\n", - " xCaM1 = sympify('c');\n", - " xAlM2 = sympify('1 - cr - f - 2*t');\n", - " xCrM2 = sympify('cr');\n", - " xFe3M2 = sympify('f');\n", - " xMgM2 = sympify('t');\n", - " xTiM2 = sympify('t');\n", - "\n", - " sf = [xMgM1, xFeM1, xCaM1, xAlM2, xCrM2, xFe3M2, xMgM2, xTiM2]; \n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1**3*xAlM2**2');\n", - " idm[1] = sympify('xFeM1**3*xAlM2**2');\n", - " idm[2] = sympify('xCaM1**3*xAlM2**2');\n", - " idm[3] = sympify('xCaM1**3*xFe3M2**2');\n", - " idm[4] = sympify('xMgM1**3*xCrM2**2');\n", - " idm[5] = sympify('8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " symb = ['x','c','f','cr','t']\n", - " \n", - " in_var = ['x','cr','f','c','t','log'] \n", - " out_var = ['x[0]','x[3]','x[2]','x[1]','x[4]','ln']\n", - " \n", - " in_sf = ['xMgM1', 'xFeM1', 'xCaM1', 'xAlM2', 'xCrM2', 'xFe3M2', 'xMgM2', 'xTiM2']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ep_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # f range\n", - " Range[1] = [0,0.5]; # Q range\n", - "\n", - " emname = ['cz','ep','fep']\n", - " make = [0]*n_em\n", - " make[0] = sympify('cz');\n", - " make[1] = sympify('ep');\n", - " make[2] = sympify('fep');\n", - "\n", - " p[0] = sympify('1 - f - q');\n", - " p[1] = sympify('2*q');\n", - " p[2] = sympify('f - q');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 1.;\n", - " W[1] = 3.;\n", - " W[2] = 1.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeM1 = sympify('f - q');\n", - " xAlM1 = sympify('1 - f + q');\n", - " xFeM3 = sympify('f + q');\n", - " xAlM3 = sympify('1 - f - q');\n", - " \n", - " sf = [xFeM1, xAlM1, xFeM3, xAlM3];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xAlM1*xAlM3');\n", - " idm[1] = sympify('xAlM1*xFeM3');\n", - " idm[2] = sympify('xFeM1*xFeM3');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['f','q']\n", - " \n", - " in_var = ['f','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeM1', 'xAlM1', 'xFeM3', 'xAlM3'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cd_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.09;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1]; # h range\n", - "\n", - " emname = ['crd','fcrd','hcrd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('crd');\n", - " make[1] = sympify('fcrd');\n", - " make[2] = sympify('hcrd');\n", - "\n", - " p[0] = sympify('1 - h - x');\n", - " p[1] = sympify('x');\n", - " p[2] = sympify('h');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 6.;\n", - " W[1] = 0.;\n", - " W[2] = 0.; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeX = sympify('x');\n", - " xMgX = sympify('1 - x');\n", - " xH2OH = sympify('h');\n", - " xvH = sympify('1 - h');\n", - "\n", - " sf = [xFeX, xMgX, xH2OH, xvH];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgX**2*xvH');\n", - " idm[1] = sympify('xFeX**2*xvH');\n", - " idm[2] = sympify('xMgX**2*xH2OH');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['x','h']\n", - "\n", - " in_var = ['x','h','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeX', 'xMgX', 'xH2OH', 'xvH'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def opx_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 9\n", - " idm2 = []\n", - "\n", - " W = [0]*36\n", - " v = [0]*9\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [-1,1]; # Q range\n", - " Range[4] = [0,1]; # f range\n", - " Range[5] = [0,1]; # t range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # j range\n", - " \n", - "\n", - " emname = ['en','fs','fm','odi','mgts','cren','obuf','mess','ojd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('en');\n", - " make[1] = sympify('fs');\n", - " make[2] = sympify('1/2 *en + 1/2 *fs - 6.6');\n", - " make[3] = sympify('di + 2.8 + 0.005* P');\n", - " make[4] = sympify('mgts');\n", - " make[5] = sympify('mgts + kos - jd - 25.9 + 0.0155* T + 0.05 *P');\n", - " make[6] = sympify('mgts + 1/2 *e_per + 1/2 *ru - 1/2 *cor - 5 - 0.0051 *T - 0.0061* P');\n", - " make[7] = sympify('mgts + acm - jd + 4.8 - 0.089 *P');\n", - " make[8] = sympify('jd + 18.8');\n", - "\n", - " \n", - " p[0] = sympify('1 - c - j + q - x - y + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " p[1] = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-2*q + 2*j*q + (-2*q)*t + (-c)*x + (-t)*x + 2*q*y + x*y');\n", - " p[3] = sympify('c');\n", - " p[4] = sympify('-cr - f + y - 2*t');\n", - " p[5] = sympify('cr');\n", - " p[6] = sympify('2*t');\n", - " p[7] = sympify('f');\n", - " p[8] = sympify('j');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 7.0;\n", - " W[1] = 4.0;\n", - " W[2] = 29.4;\n", - " W[3] = 12.5 - 0.04*P;\n", - " W[4] = 8.0;\n", - " W[5] = 6.0;\n", - " W[6] = 8.0;\n", - " W[7] = 35.0;\n", - " W[8] = 4.0;\n", - " W[9] = 21.5 + 0.08*P;\n", - " W[10] = 11.0 - 0.15*P;\n", - " W[11] = 10.0;\n", - " W[12] = 7.0;\n", - " W[13] = 10.0;\n", - " W[14] = 35.0;\n", - " W[15] = 18.0 + 0.08*P;\n", - " W[16] = 15.0 - 0.15*P;\n", - " W[17] = 12.0;\n", - " W[18] = 8.0;\n", - " W[19] = 12.0;\n", - " W[20] = 35.0;\n", - " W[21] = 75.5 - 0.84*P;\n", - " W[22] = 20.0;\n", - " W[23] = 40.0;\n", - " W[24] = 20.0;\n", - " W[25] = 35.0;\n", - " W[26] = 2.0;\n", - " W[27] = 10.0;\n", - " W[28] = 2.0;\n", - " W[29] = 7.0;\n", - " W[30] = 6.0;\n", - " W[31] = 2.0;\n", - " W[32] = -11.0;\n", - " W[33] = 6.0;\n", - " W[34] = 20.0;\n", - " W[35] = -11.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.00;\n", - " v[2] = 1.00;\n", - " v[3] = 1.20;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - j - q + t - x - y + j*q + (-q)*t + j*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-j)*q + q*t + (-j)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + j + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('1 - c - j + q - x + (-j)*q + q*t + c*x + j*x + (-q)*y');\n", - " xFeM2 = sympify('-q + x + j*q + (-q)*t + (-c)*x + (-j)*x + q*y');\n", - " xCaM2 = sympify('c');\n", - " xNaM2 = sympify('j');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xSiT, xAlT];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xMgM2*xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1*xFeM2*xSiT**(1/2)');\n", - " idm[2] = sympify('xMgM1*xFeM2*xSiT**(1/2)');\n", - " idm[3] = sympify('xMgM1*xCaM2*xSiT**(1/2)');\n", - " idm[4] = sympify('1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[5] = sympify('1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[6] = sympify('2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[7] = sympify('1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[8] = sympify('xAlM1*xNaM2*xSiT**(1/2)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " \n", - " in_var = ['x','y','cr','q','f','t','c','j','log'] \n", - " out_var = ['x[0]','x[1]','x[6]','x[3]','x[4]','x[5]','x[2]','x[7]','ln']\n", - " \n", - " symb = ['x','y','c','q','f','t','cr','j']\n", - " in_sf = ['xMgM1', 'xFeM1', 'xAlM1', 'xFe3M1', 'xCrM1', 'xTiM1', 'xMgM2', 'xFeM2', 'xCaM2', 'xNaM2', 'xSiT', 'xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cpx_ig():\n", - "\n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 10\n", - "\n", - " W = [0]*45\n", - " v = [0]*10\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - "# Validity bounds\n", - " Range = [[0]*2]*(n_em); # declare range\n", - " \n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # o range\n", - " Range[3] = [0,1]; # n range\n", - " Range[4] = [-1,1]; # Q range\n", - " Range[5] = [0,1]; # f range\n", - " Range[6] = [0,1]; # cr range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [0,1]; # k range\n", - " emname = ['di','cfs','cats','crdi','cess','cbuf','jd','cen','cfm','kjd']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('di');\n", - " make[1] = sympify('fs + 2.1 - 0.002 *T + 0.045 *P');\n", - " make[2] = sympify('cats');\n", - " make[3] = sympify('d_cats + kos - jd - 4.9 ');\n", - " make[4] = sympify('d_cats + acm - jd - 3.45');\n", - " make[5] = sympify('d_cats + 1/2 *e_per + 1/2* ru - 1/2* cor - 16.2 - 0.0012* T - 0.005 *P');\n", - " make[6] = sympify('jd');\n", - " make[7] = sympify('en + 3.5 - 0.002 *T + 0.048 *P ');\n", - " make[8] = sympify('1/2 *en + 1/2 *fs - 1.6 - 0.002 *T + 0.0465* P');\n", - " make[9] = sympify('jd - abh + san + 11.7 + 0.6* P '); \n", - " \n", - " p[0] = sympify('1 - k - n - o - y');\n", - " p[1] = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " p[2] = sympify('-cr - f + y - 2*t');\n", - " p[3] = sympify('cr');\n", - " p[4] = sympify('f');\n", - " p[5] = sympify('2*t');\n", - " p[6] = sympify('n');\n", - " p[7] = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " p[8] = sympify('-x - 2*q + 2*k*q + 2*n*q + (-2*q)*t + k*x + n*x + o*x + (-t)*x + 2*q*y + x*y');\n", - " p[9] = sympify('k');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 25.8;\n", - " W[1] = 13.0 - 0.06*P;\n", - " W[2] = 8.0;\n", - " W[3] = 8.0;\n", - " W[4] = 8.0;\n", - " W[5] = 26.0;\n", - " W[6] = 29.8;\n", - " W[7] = 20.6;\n", - " W[8] = 26.0;\n", - " \n", - " W[9] = 25.0 - 0.10*P;\n", - " W[10] = 38.3;\n", - " W[11] = 43.3;\n", - " W[12] = 24.0;\n", - " W[13] = 24.0;\n", - " W[14] = 2.3;\n", - " W[15] = 3.5;\n", - " W[16] = 24.0;\n", - " \n", - " W[17] = 2.0;\n", - " W[18] = 2.0;\n", - " W[19] = 6.0;\n", - " W[20] = 6.0;\n", - " W[21] = 45.2 - 0.35*P;\n", - " W[22] = 27.0 - 0.10*P;\n", - " W[23] = 6.0;\n", - " \n", - " W[24] = 2.0;\n", - " W[25] = 6.0;\n", - " W[26] = 3.0;\n", - " W[27] = 52.3;\n", - " W[28] = 40.3;\n", - " W[29] = 3.0;\n", - " \n", - " W[30] = 6.0;\n", - " W[31] = 3.0;\n", - " W[32] = 57.3;\n", - " W[33] = 45.3;\n", - " W[34] = 3.0;\n", - " \n", - " W[35] = 16.0;\n", - " W[36] = 24.0;\n", - " W[37] = 22.0;\n", - " W[38] = 16.0;\n", - " \n", - " W[39] = 40.0;\n", - " W[40] = 40.0;\n", - " W[41] = 28.0;\n", - " \n", - " W[42] = 4.0;\n", - " W[43] = 40.0;\n", - " W[44] = 40.0;\n", - " v[0] = 1.20;\n", - " v[1] = 1.00;\n", - " v[2] = 1.90;\n", - " v[3] = 1.90;\n", - " v[4] = 1.90;\n", - " v[5] = 1.90;\n", - " v[6] = 1.20;\n", - " v[7] = 1.00;\n", - " v[8] = 1.00;\n", - " v[9] = 1.20;\n", - "\n", - " # Site fractions\n", - " xMgM1 = sympify('1 - k - n - q + t - x - y + k*q + n*q + (-q)*t + k*x + n*x + (-t)*x + q*y + x*y');\n", - " xFeM1 = sympify('q + x + (-k)*q + (-n)*q + q*t + (-k)*x + (-n)*x + t*x + (-q)*y + (-x)*y');\n", - " xAlM1 = sympify('-cr - f + k + n + y - 2*t');\n", - " xFe3M1 = sympify('f');\n", - " xCrM1 = sympify('cr');\n", - " xTiM1 = sympify('t');\n", - " xMgM2 = sympify('o + q + (-k)*q + (-n)*q + q*t + (-o)*x + (-q)*y');\n", - " xFeM2 = sympify('-q + k*q + n*q + (-q)*t + o*x + q*y');\n", - " xCaM2 = sympify('1 - k - n - o');\n", - " xNaM2 = sympify('n');\n", - " xKM2 = sympify('k');\n", - " xSiT = sympify('1 - 1/2*y');\n", - " xAlT = sympify('1/2*y');\n", - "\n", - " sf = [xMgM1, xFeM1, xAlM1, xFe3M1, xCrM1, xTiM1, xMgM2, xFeM2, xCaM2, xNaM2, xKM2, xSiT, xAlT];\n", - " \n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xMgM1*xCaM2*xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1*xFeM2*xSiT**(1/2)');\n", - " idm[2] = sympify('1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[3] = sympify('1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[4] = sympify('1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[5] = sympify('2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4)');\n", - " idm[6] = sympify('xAlM1*xNaM2*xSiT**(1/2)');\n", - " idm[7] = sympify('xMgM1*xMgM2*xSiT**(1/2)');\n", - " idm[8] = sympify('xMgM1*xFeM2*xSiT**(1/2)');\n", - " idm[9] = sympify('xAlM1*xKM2*xSiT**(1/2)');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " gbase[9] = sympify('gb9');\n", - "\n", - " symb = ['x','y','o','n','q','f','cr','t','k']\n", - "\n", - " in_var = ['x','y','o','n','q','f','cr','t','k','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','ln']\n", - " in_sf = ['xMgM1', 'xFeM1', 'xAlM1', 'xFe3M1', 'xCrM1', 'xTiM1', 'xMgM2', 'xFeM2', 'xCaM2', 'xNaM2', 'xKM2', 'xSiT', 'xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def spn_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " \n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,1.]; # y range\n", - " Range[2] = [0,1]; # c range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [0,1]; # t range\n", - " Range[4] = [-1,1]; # Q1 range\n", - " Range[5] = [-1,1]; # Q2 range\n", - " Range[6] = [-1,1]; # Q3 range\n", - "\n", - " emname = ['nsp','isp','nhc','ihc','nmt','imt','pcr','qndm']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('o_sp');\n", - " make[1] = sympify('o_sp + 23.6 - 0.005763 *T');\n", - " make[2] = sympify('o_herc');\n", - " make[3] = sympify('o_herc + 23.6 - 0.005763 *T');\n", - " make[4] = sympify('e_mt + 0 + 0.005763* T');\n", - " make[5] = sympify('e_mt + 0.3');\n", - " make[6] = sympify('picr');\n", - " make[7] = sympify('qnd - 30');\n", - "\n", - " \n", - " p[0] = sympify('1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x');\n", - " p[1] = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x');\n", - " p[2] = sympify('1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y');\n", - " p[3] = sympify('-2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y');\n", - " p[4] = sympify('1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y');\n", - " p[5] = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " p[6] = sympify('c');\n", - " p[7] = sympify('t');\n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = -8.2;\n", - " W[1] = 3.5;\n", - " W[2] = -13.0;\n", - " W[3] = 43.2;\n", - " W[4] = 49.1;\n", - " W[5] = -5.0;\n", - " W[6] = 22.5;\n", - " W[7] = 4.4;\n", - " W[8] = -6.0;\n", - " W[9] = 36.8;\n", - " W[10] = 20.0;\n", - " W[11] = 14.0;\n", - " W[12] = 21.5;\n", - " W[13] = -8.2;\n", - " W[14] = 18.1;\n", - " W[15] = 49.0;\n", - " W[16] = -19.0;\n", - " W[17] = 35.1;\n", - " W[18] = -4.0;\n", - " W[19] = 7.6;\n", - " W[20] = -11.0;\n", - " W[21] = 9.0;\n", - " W[22] = 18.1;\n", - " W[23] = 11.9;\n", - " W[24] = 62.2;\n", - " W[25] = -6.4;\n", - " W[26] = 24.3;\n", - " W[27] = 60.0;\n", - " v = 0.;\n", - "\n", - " # Site fractions\n", - " xMgT = sympify('1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x');\n", - " xFeT = sympify('1/3*x + 2/3*Q2 + 1/3*t*x');\n", - " xAlT = sympify('2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y');\n", - " xFe3T = sympify('2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xMgM = sympify('1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x');\n", - " xFeM = sympify('-1/3*Q2 + 1/3*x + 1/3*t*x');\n", - " xAlM = sympify('2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y');\n", - " xFe3M = sympify('-1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y');\n", - " xCrM = sympify('c');\n", - " xTiM = sympify('1/2*t');\n", - "\n", - " sf = [xMgT, xFeT, xAlT, xFe3T, xMgM, xFeM, xAlM, xFe3M, xCrM, xTiM];\n", - "\n", - " idm[0] = sympify(' xMgT*xAlM');\n", - " idm[1] = sympify('2*xAlT*xMgM**(.5)*xAlM**(.5)');\n", - " idm[2] = sympify(' xFeT*xAlM');\n", - " idm[3] = sympify('2*xAlT*xFeM**(.5)*xAlM**(.5)');\n", - " idm[4] = sympify(' xFeT*xFe3M');\n", - " idm[5] = sympify('2*xFe3T*xFeM**(.5)*xFe3M**(.5)');\n", - " idm[6] = sympify(' xMgT*xCrM');\n", - " idm[7] = sympify('2*xMgT*xMgM**(.5)*xTiM**(.5)');\n", - " \n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - "\n", - " symb = ['x','y','c','t','Q1','Q2','Q3']\n", - "\n", - " in_var = ['x','y','c','t','Q1','Q2','Q3','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " in_sf = ['xMgT', 'xFeT', 'xAlT', 'xFe3T', 'xMgM', 'xFeM', 'xAlM', 'xFe3M', 'xCrM', 'xTiM'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def hb_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps_hb = symbols('eps')\n", - " n_em = 11\n", - "\n", - " W = [0]*55\n", - " v = [0]*11\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [0,2]; # y range\n", - " Range[2] = [0,1]; # z range # Range(3,:) = [ 0 0.5], Boris correction commented\n", - " Range[3] = [0,1]; # a range\n", - " Range[4] = [0,1]; # k range\n", - " Range[5] = [0,1]; # c range\n", - " Range[6] = [0,1]; # f range\n", - " Range[7] = [0,1]; # t range\n", - " Range[8] = [-1,1]; # Q1 range\n", - " Range[9] = [-1,1]; # Q2 range\n", - "\n", - " emname = ['tr','tsm','prgm','glm','cumm','grnm','a','b','mrb','kprg','tts']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('tr');\n", - " make[1] = sympify('ts+10');\n", - " make[2] = sympify('parg - 10');\n", - " make[3] = sympify('gl - 3');\n", - " make[4] = sympify('cumm');\n", - " make[5] = sympify('grun - 3');\n", - " make[6] = sympify('3/7 *cumm + 4/7 *grun - 11.2');\n", - " make[7] = sympify('2/7 *cumm + 5/7 *grun - 13.8');\n", - " make[8] = sympify('gl - gr + andr');\n", - " make[9] = sympify('mu - pa + parg - 7.06 + 0.02 *T');\n", - " make[10] = sympify('- 2 *dsp + 2 *ru + ts + 95');\n", - "\n", - " \n", - " p[0] = sympify('-1/2*a + c - f - t - y + z');\n", - " p[1] = sympify('-1/2*a + f + y - z');\n", - " p[2] = sympify('a + (-a)*k');\n", - " p[3] = sympify('-f + z');\n", - " p[4] = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z');\n", - " p[5] = sympify('x - 2*Q2 - 5/2*Q1 + 2*f*Q2 + 2*Q2*t + c*x + (-f)*x + (-t)*x + 2*Q2*y + (-x)*y + x*z');\n", - " p[6] = sympify('Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " p[7] = sympify('2*Q2 + 3/2*Q1 + (-2*f)*Q2 + (-2*Q2)*t + (-c)*x + f*x + t*x + (-2*Q2)*y + x*y + (-x)*z');\n", - " p[8] = sympify('f');\n", - " p[9] = sympify('a*k');\n", - " p[10] = sympify('t'); \n", - "\n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 20.0;\n", - " W[1] = 25.0;\n", - " W[2] = 65.0;\n", - " W[3] = 45.0;\n", - " W[4] = 75.0;\n", - " W[5] = 57.0;\n", - " W[6] = 63.0;\n", - " W[7] = 52.0;\n", - " W[8] = 30.0;\n", - " W[9] = 85.0;\n", - " W[10] = -40.0;\n", - " W[11] = 25.0;\n", - " W[12] = 70.0;\n", - " W[13] = 80.0;\n", - " W[14] = 70.0;\n", - " W[15] = 72.5;\n", - " W[16] = 20.0;\n", - " W[17] = -40.0;\n", - " W[18] = 35.0;\n", - " W[19] = 50.0;\n", - " W[20] = 90.0;\n", - " W[21] = 106.7;\n", - " W[22] = 94.8;\n", - " W[23] = 94.8;\n", - " W[24] = 40.0;\n", - " W[25] = 8.0;\n", - " W[26] = 15.0;\n", - " W[27] = 100.0;\n", - " W[28] = 113.5;\n", - " W[29] = 100.0;\n", - " W[30] = 111.2;\n", - " W[31] = 0.0;\n", - " W[32] = 54.0;\n", - " W[33] = 75.0;\n", - " W[34] = 33.0;\n", - " W[35] = 18.0;\n", - " W[36] = 23.0;\n", - " W[37] = 80.0;\n", - " W[38] = 87.0;\n", - " W[39] = 100.0;\n", - " W[40] = 12.0;\n", - " W[41] = 8.0;\n", - " W[42] = 91.0;\n", - " W[43] = 96.0;\n", - " W[44] = 65.0;\n", - " W[45] = 20.0;\n", - " W[46] = 80.0;\n", - " W[47] = 94.0;\n", - " W[48] = 95.0;\n", - " W[49] = 90.0;\n", - " W[50] = 94.0;\n", - " W[51] = 95.0;\n", - " W[52] = 50.0;\n", - " W[53] = 50.0;\n", - " W[54] = 35.0;\n", - " v[0] = 1.00;\n", - " v[1] = 1.50;\n", - " v[2] = 1.70;\n", - " v[3] = 0.80;\n", - " v[4] = 1.00;\n", - " v[5] = 1.00;\n", - " v[6] = 1.00;\n", - " v[7] = 1.00;\n", - " v[8] = 0.80;\n", - " v[9] = 1.70;\n", - " v[10] = 1.50;\n", - "\n", - " # Site fractions\n", - " xvA = sympify('1 - a');\n", - " xNaA = sympify('a + (-a)*k');\n", - " xKA = sympify('a*k');\n", - " xMgM13 = sympify('1 + Q1 - x');\n", - " xFeM13 = sympify('-Q1 + x');\n", - " xMgM2 = sympify('1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y');\n", - " xFeM2 = sympify('-Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y');\n", - " xAlM2 = sympify('y');\n", - " xFe3M2 = sympify('f');\n", - " xTiM2 = sympify('t');\n", - " xCaM4 = sympify('c');\n", - " xMgM4 = sympify('1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2 *t + c*x + Q2*y + x*z');\n", - " xFeM4 = sympify('Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z');\n", - " xNaM4 = sympify('z');\n", - " xSiT1 = sympify('1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a');\n", - " xAlT1 = sympify('1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - " \n", - " sf = [xvA, xNaA, xKA, xMgM13, xFeM13, xMgM2, xFeM2, xAlM2, xFe3M2, xTiM2, xCaM4, xMgM4, xFeM4, xNaM4, xSiT1, xAlT1, xOHV, xOV];\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2');\n", - " idm[1] = sympify('2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[2] = sympify('8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[3] = sympify('xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2');\n", - " idm[4] = sympify('xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2');\n", - " idm[5] = sympify('xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[6] = sympify('xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[7] = sympify('xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2');\n", - " idm[8] = sympify('xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2');\n", - " idm[9] = sympify('8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2');\n", - " idm[10] = sympify('2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - " gbase[8] = sympify('gb8');\n", - " gbase[9] = sympify('gb9');\n", - " gbase[10] = sympify('gb10');\n", - " \n", - " symb = ['x','y','z','a','k','c','f','t','Q1','Q2']\n", - "\n", - " in_var = ['x','y','z','a','k','c','f','t','Q1','Q2','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','x[7]','x[8]','x[9]','ln']\n", - " in_sf = ['xvA', 'xNaA', 'xKA', 'xMgM13', 'xFeM13', 'xMgM2', 'xFeM2', 'xAlM2', 'xFe3M2', 'xTiM2', 'xCaM4', 'xMgM4', 'xFeM4', 'xNaM4', 'xSiT1', 'xAlT1', 'xOHV', 'xOV'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]','sf[13]','sf[14]','sf[15]','sf[16]','sf[17]']\n", - " \n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ilm_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " make = [0]*n_em;\n", - " make[0] = sympify('d_ilm');\n", - " make[1] = sympify('d_ilm');\n", - " make[2] = sympify('d_hem');\n", - "\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('x - q');\n", - " p[2] = sympify('1 - x');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 15.6;\n", - " W[1] = 26.6;\n", - " W[2] = 11.0; \n", - " v = 0.0; \n", - "\n", - " # Site fractions\n", - " xFe2A = sympify('1/2*x + 1/2*q');\n", - " xTiA = sympify('1/2*x - 1/2*q');\n", - " xFe3A = sympify('1 - x');\n", - " xFe2B = sympify('1/2*x - 1/2*q');\n", - " xTiB = sympify('1/2*x + 1/2*q');\n", - " xFe3B = sympify('1 - x');\n", - "\n", - " sf = [xFe2A, xTiA, xFe3A, xFe2B, xTiB, xFe3B];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xFe2A*xTiB');\n", - " idm[1] = sympify('4.*xFe2A**(0.5)*xTiA**(0.5)*xFe2B**(0.5)*xTiB**(0.5)');\n", - " idm[2] = sympify('xFe3A*xFe3B');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['x','q']\n", - "\n", - " in_var = ['x','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFe2A', 'xTiA', 'xFe3A', 'xFe2B', 'xTiB', 'xFe3B']; \n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make\n", - "\n", - "def ilm_TJBH_2019_ig():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " n_em = 3\n", - "\n", - " W = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1]; # x range\n", - " Range[1] = [-0.99,0.99]; # Q range\n", - " \n", - " emname = ['oilm','dilm','dhem']\n", - " make = [0]*n_em;\n", - " make[0] = sympify('o_ilm');\n", - " make[1] = sympify('d_ilm + 1.9928 - 0.0021 *T');\n", - " make[2] = sympify('e_hem');\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('i - q');\n", - " p[2] = sympify('1 - i');\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 7.05;\n", - " W[1] = 14.3;\n", - " W[2] = 7.25; \n", - " v = 0.; \n", - "\n", - " # Site fractions\n", - " xFeA = sympify('1/2*i + 1/2*q');\n", - " xTiA = sympify('1/2*i - 1/2*q');\n", - " xFe3A = sympify('1 - i');\n", - " xFeB = sympify('1/2*i - 1/2*q');\n", - " xTiB = sympify('1/2*i + 1/2*q');\n", - " xFe3B = sympify('1 - i');\n", - "\n", - " sf = [xFeA, xTiA, xFe3A, xFeB, xTiB, xFe3B];\n", - "\n", - " # Ideal mixing parameters\n", - " idm[0] = sympify('xFeA**(0.5)*xTiB**(0.5)');\n", - " idm[1] = sympify('2.*xFeA**(0.25)*xTiA**(0.25)*xFeB**(0.25)*xTiB**(0.25)');\n", - " idm[2] = sympify('xFe3A**(0.5)*xFe3B**(0.5)');\n", - "\n", - " # Gbase must be initiated as define below, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['i','q']\n", - "\n", - " in_var = ['i','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeA', 'xTiA', 'xFe3A', 'xFeB', 'xTiB', 'xFe3B'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - "\n", - " return symb, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n" - ] - }, - { - "cell_type": "code", - "execution_count": 110, - "metadata": { - "code_folding": [ - 2, - 136, - 212, - 336, - 438, - 511, - 626, - 741, - 869, - 966, - 1048, - 1143, - 1282, - 1447, - 1543 - ] - }, - "outputs": [], - "source": [ - "# ss database metapelite _mp n=16\n", - "\n", - "def liq_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " Range[6] = [0,1];\n", - "\n", - " emname = ['q4L','abL','kspL','anL','slL','fo2L','fa2L','h2oL']\n", - " make = [0]*n_em\n", - " make[0] = sympify('4.0 *qL')\n", - " make[1] = sympify('abL')\n", - " make[2] = sympify('kspL')\n", - " make[3] = sympify('anL')\n", - " make[4] = sympify('8/5* silL - 23')\n", - " make[5] = sympify('2 *foL - 10')\n", - " make[6] = sympify('2 *faL - 9 - 1.3* P')\n", - " make[7] = sympify('h2oL')\n", - "\n", - " \n", - " p[0] = sympify('q');\n", - " p[1] = sympify('fsp*na');\n", - " p[2] = sympify('fsp*(1 - na)');\n", - " p[3] = sympify('an');\n", - " p[4] = sympify('1 - q - fsp - an - ol - h2o');\n", - " p[5] = sympify('ol*(1 - xc)');\n", - " p[6] = sympify('ol*xc');\n", - " p[7] = sympify('h2o');\n", - " \n", - " # Site fractions\n", - " fac = sympify('1 - h2o');\n", - " pq = sympify('q');\n", - " xab = sympify('fsp*na');\n", - " xksp = sympify('fsp*(1 - na)');\n", - " pan = sympify('an');\n", - " psil = sympify('1 - q - fsp - an - ol - h2o');\n", - " pol = sympify('ol');\n", - " xFe = sympify('xc');\n", - " xMg = sympify('1 - xc');\n", - " ph2o = sympify('h2o');\n", - "\n", - " sf = [fac,pq,xab,xksp,pan,psil,pol,xFe,xMg,ph2o];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12. - 0.4*P\n", - " W[1] = -2. - 0.5*P\n", - " W[2] = 5.\n", - " W[3] = 12.\n", - " W[4] = 12. - 0.4*P\n", - " W[5] = 14.\n", - " W[6] = 17. - 0.5*P\n", - " W[7] = -6. + 3.*P\n", - " W[8] = 0.\n", - " W[9] = 12.\n", - " W[10] = 10.\n", - " W[11] = 2.\n", - " W[12] = -1.5 - 0.3*P\n", - " W[13] = 0. - 1.*P\n", - " W[14] = 12.\n", - " W[15] = 12.\n", - " W[16] = 12.\n", - " W[17] = 9.5 - 0.3*P\n", - " W[18] = 0.\n", - " W[19] = 0.\n", - " W[20] = 0.\n", - " W[21] = 7.5 - 0.5*P\n", - " W[22] = 12.\n", - " W[23] = 12.\n", - " W[24] = 11.\n", - " W[25] = 18.\n", - " W[26] = 11 - 0.5*P\n", - " W[27] = 12.\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('fac*pq');\n", - " idm[1] = sympify('fac*xab');\n", - " idm[2] = sympify('fac*xksp');\n", - " idm[3] = sympify('fac*pan');\n", - " idm[4] = sympify('fac*psil');\n", - " idm[5] = sympify('fac*pol*xMg**5');\n", - " idm[6] = sympify('fac*pol*xFe**5');\n", - " idm[7] = sympify('ph2o**2');\n", - "\n", - " sym_sf = ['fac', 'pq', 'xab', 'xksp', 'pan', 'psil', 'pol', 'xFe', 'xMg', 'ph2o'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - "\n", - " symb = ['q','fsp','na','an','ol','xc','h2o']\n", - " \n", - " cv[0] = 'q = p0';\n", - " cv[1] = 'an = p3';\n", - " cv[2] = 'h2o = p7';\n", - " cv[3] = 'fsp = p1 + p2';\n", - " cv[4] = 'na = p1/fsp';\n", - " cv[5] = 'ol = 1.0 - q - fsp - an - h2o - p4';\n", - " cv[6] = 'xc = p6/ol';\n", - "\n", - " \n", - " in_var = ['q','fsp','na','an','ol','xc','h2o','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - " in_sf = ['fac', 'pq', 'xab', 'xksp', 'pan', 'psil', 'pol', 'xFe', 'xMg', 'ph2o'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def pl4tr_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " \n", - " emname = ['ab','an','san']\n", - " make = [0]*n_em\n", - " make[0] = sympify('ab')\n", - " make[1] = sympify('an')\n", - " make[2] = sympify('san')\n", - "\n", - " \n", - " p[0] = sympify('1-k-ca');\n", - " p[1] = sympify('ca');\n", - " p[2] = sympify('k');\n", - "\n", - " \n", - " # Site fractions\n", - " xNaA = sympify('1 - ca - k');\n", - " xCaA =sympify(' ca');\n", - " xKA = sympify('k');\n", - " xAlTB = sympify('1/4 + 1/4*ca');\n", - " xSiTB = sympify('3/4 - 1/4*ca');\n", - " \n", - " sf = [xNaA,xCaA,xKA,xAlTB,xSiTB];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 14.6 - 0.00935*T - 0.04*P\n", - " W[1] = 24.1 - 0.00957*T + 0.338*P\n", - " W[2] = 48.5 - 0.13*P\n", - " v[0] = 0.674\n", - " v[1] = 0.55\n", - " v[2] = 1.0\n", - " \n", - " idm[0] = sympify('1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - " idm[1] = sympify('2*xCaA*xAlTB**(1/2)*xSiTB**(1/2)');\n", - " idm[2] = sympify('1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4)');\n", - "\n", - " sym_sf = ['xNaA','xCaA','xKA','xAlTB','xSiTB'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['ca','k']\n", - " \n", - " cv[0] = 'k = p2';\n", - " cv[1] = 'ca = p1';\n", - "\n", - " in_var = ['ca','k','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xNaA','xCaA','xKA','xAlTB','xSiTB'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def bi_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 7\n", - "\n", - " W = [0]*21\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " \n", - " emname = ['phl','annm','obi','east','tbi','fbi','mmbi']\n", - " make = [0]*n_em \n", - " make[0] = sympify('phl');\n", - " make[1] = sympify('ann - 3');\n", - " make[2] = sympify('1/3* ann + 2/3 *phl - 3');\n", - " make[3] = sympify('east');\n", - " make[4] = sympify('phl - br + ru + 55');\n", - " make[5] = sympify('east - 1/2* gr + 1/2* andr - 3');\n", - " make[6] = sympify('mnbi - 7.89');\n", - "\n", - " p[0] = sympify('1 - f - m - t - xc - y - 2/3*q + f*xc + 3*m*xc + t*xc + xc*y');\n", - " p[1] = sympify('-1/3*q + xc');\n", - " p[2] = sympify('q + (-f)*xc + (-3*m)*xc + (-t)*xc + (-xc)*y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('t');\n", - " p[5] = sympify('f');\n", - " p[6] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xMgM3 = sympify(' 1 - f - m - t - xc - y - 2/3*q + f*xc + 3*m*xc + t*xc + xc*y');\n", - " xMnM3 = sympify('m');\n", - " xFeM3 = sympify('xc + 2/3*q + (-f)*xc + (-3*m)*xc + (-t)*xc + (-xc)*y');\n", - " xFe3M3 = sympify('f');\n", - " xTiM3 = sympify('t');\n", - " xAlM3 = sympify('y');\n", - " xMgM12 = sympify('1 + 1/3*q - m - xc');\n", - " xMnM12 = sympify('m');\n", - " xFeM12 = sympify('-1/3*q + xc');\n", - " xSiT = sympify('1/2 - 1/2*f - 1/2*y');\n", - " xAlT = sympify('1/2 + 1/2*f + 1/2*y');\n", - " xOHV = sympify('1 - t');\n", - " xOV = sympify('t');\n", - "\n", - " sf = [xMgM3,xMnM3,xFeM3,xFe3M3,xTiM3,xAlM3,xMgM12,xMnM12,xFeM12,xSiT,xAlT,xOHV,xOV];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 12\n", - " W[1] = 4\n", - " W[2] = 10\n", - " W[3] = 30\n", - " W[4] = 8\n", - " W[5] = 9\n", - " W[6] = 8\n", - " W[7] = 15\n", - " W[8] = 32\n", - " W[9] = 13.6\n", - " W[10] = 6.3\n", - " W[11] = 7\n", - " W[12] = 24\n", - " W[13] = 5.6\n", - " W[14] = 8.1\n", - " W[15] = 40\n", - " W[16] = 1\n", - " W[17] = 13\n", - " W[18] = 40\n", - " W[19] = 30\n", - " W[20] = 11.6\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('4*xMgM3 *xMgM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[1] = sympify('4*xFeM3 *xFeM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[2] = sympify('4*xFeM3 *xMgM12**2 *xSiT *xAlT *xOHV**2');\n", - " idm[3] = sympify('xAlM3 *xMgM12**2 *xAlT**2 *xOHV**2');\n", - " idm[4] = sympify('4*xTiM3 *xMgM12**2 *xSiT *xAlT *xOV**2');\n", - " idm[5] = sympify('xFe3M3 *xMgM12**2 *xAlT**2 *xOHV**2');\n", - " idm[6] = sympify('4*xMnM3 *xMnM12**2 *xSiT *xAlT *xOHV**2');\n", - "\n", - "\n", - " sym_sf = ['xMgM3','xMnM3','xFeM3','xFe3M3','xTiM3','xAlM3','xMgM12','xMnM12','xFeM12','xSiT','xAlT','xOHV','xOV'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - "\n", - " symb = ['xc','m','y','f','t','q']\n", - " \n", - " cv[0] = 'm = p6';\n", - " cv[1] = 'f = p5';\n", - " cv[2] = 't = p4';\n", - " cv[3] = 'y = p3';\n", - " cv[4] = 'q = 3.0*(-f*p1 + f - 3.0*m*p1 + m + p0 - p1*t - p1*y + p1 + t + y - 1.0)/(f + 3.0*m + t + y - 3.0)';\n", - " cv[5] = 'xc = (-p2 + q)/(f + 3.0*m + t + y)';\n", - " \n", - " in_var = ['xc','m','y','f','t','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','ln']\n", - " \n", - " in_sf = ['xMgM3','xMnM3','xFeM3','xFe3M3','xTiM3','xAlM3','xMgM12','xMnM12','xFeM12','xSiT','xAlT','xOHV','xOV'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]','sf[12]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def g_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1]; \n", - " \n", - " emname = ['py','alm','spss','gr','kho']\n", - " make = [0]*n_em\n", - " make[0] = sympify('py')\n", - " make[1] = sympify('alm')\n", - " make[2] = sympify('spss')\n", - " make[3] = sympify('gr')\n", - " make[4] = sympify('py - gr + andr + 27')\n", - " \n", - " \n", - " p[0] = sympify('1 - f - m - xc - z + m*xc + xc*z');\n", - " p[1] = sympify('xc + (-m) *xc + (-xc) *z');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('z');\n", - " p[4] = sympify('f');\n", - "\n", - " \n", - " # Site fractions\n", - " xMgX = sympify('1 - m - xc - z + m*xc + xc*z');\n", - " xFeX = sympify('xc + (-m) *xc + (-xc) *z');\n", - " xMnX = sympify('m');\n", - " xCaX = sympify('z');\n", - " xAlY = sympify('1 - f');\n", - " xFe3Y = sympify('f');\n", - "\n", - " sf = [xMgX,xFeX,xMnX,xCaX,xAlY,xFe3Y];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 2.5\n", - " W[1] = 2.0\n", - " W[2] = 31.0\n", - " W[3] = 5.4\n", - " W[4] = 2.0\n", - " W[5] = 5.0\n", - " W[6] = 22.6\n", - " W[7] = 0.0\n", - " W[8] = 29.4\n", - " W[9] = -15.3\n", - " \n", - " v[0] = 1.0\n", - " v[1] = 1.0\n", - " v[2] = 1.0\n", - " v[3] = 2.7\n", - " v[4] = 1.0\n", - "\n", - " \n", - " idm[0] = sympify('xMgX**3 *xAlY**2');\n", - " idm[1] = sympify('xFeX**3 *xAlY**2');\n", - " idm[2] = sympify('xMnX**3 *xAlY**2');\n", - " idm[3] = sympify('xCaX**3 *xAlY**2');\n", - " idm[4] = sympify('xMgX**3 *xFe3Y**2');\n", - "\n", - "\n", - " sym_sf = ['xMgX','xFeX','xMnX','xCaX','xAlY','xFe3Y'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - "\n", - " symb = ['xc','z','m','f']\n", - " \n", - " cv[0] = 'f = p4';\n", - " cv[1] = 'z = p3';\n", - " cv[2] = 'm = p2';\n", - " cv[3] = 'xc = p1/(1.0 - m - z)';\n", - "\n", - " in_var = ['xc','z','m','f','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgX','xFeX','xMnX','xCaX','xAlY','xFe3Y'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ep_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.049;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,0.5];\n", - " \n", - " emname = ['cz','ep','fep']\n", - " make = [0]*n_em\n", - " make[0] = sympify('cz')\n", - " make[1] = sympify('ep')\n", - " make[2] = sympify('fep')\n", - "\n", - "\n", - " p[0] = sympify(' 1 - f - q');\n", - " p[1] = sympify(' 2*q');\n", - " p[2] = sympify(' f - q');\n", - "\n", - " # Site fractions\n", - " xFeM1 = sympify('f - q');\n", - " xAlM1 = sympify('1 - f + q');\n", - " xFeM3 = sympify('f + q');\n", - " xAlM3 = sympify('1 - f - q');\n", - " \n", - " sf = [xFeM1,xAlM1,xFeM3,xAlM3];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 1\n", - " W[1] = 3\n", - " W[2] = 1\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xAlM1 *xAlM3');\n", - " idm[1] = sympify('xAlM1 *xFeM3');\n", - " idm[2] = sympify('xFeM1 *xFeM3');\n", - "\n", - " sym_sf = ['xFeM1','xAlM1','xFeM3','xAlM3'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['f','q']\n", - " \n", - " cv[0] = 'q = p1/2.0';\n", - " cv[1] = 'f = p2 + q';\n", - " \n", - " in_var = ['f','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xFeM1','xAlM1','xFeM3','xAlM3'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ma_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " \n", - " emname = ['mut','celt','fcelt','pat','ma','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu + 1')\n", - " make[1] = sympify('cel + 5')\n", - " make[2] = sympify('fcel + 5')\n", - " make[3] = sympify('pa + 4')\n", - " make[4] = sympify('ma')\n", - " make[5] = sympify('mu - 1/2 *gr + 1/2 *andr + 25')\n", - "\n", - " \n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1 - xc - y + xc *y');\n", - " p[2] = sympify('xc + (-xc) *y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xKA = sympify('1 - c - n');\n", - " xNaA = sympify(' n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1 - xc - y + xc *y');\n", - " xFeM2A = sympify('xc + (-xc) *y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1 - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1 - 1/2 *c - 1/2 *y');\n", - " xAlT1 = sympify('1/2 *c + 1/2 *y');\n", - "\n", - " sf = [xKA,xNaA,xCaA,xMgM2A,xFeM2A,xAlM2A,xAlM2B,xFe3M2B,xSiT1,xAlT1];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0 + 0.2 *P\n", - " W[1] = 0 + 0.2 *P\n", - " W[2] = 10.12 + 0.0034 *T + 0.353 *P\n", - " W[3] = 34\n", - " W[4] = 0\n", - " W[5] = 0\n", - " W[6] = 45 + 0.25 *P\n", - " W[7] = 50\n", - " W[8] = 0\n", - " W[9] = 45 + 0.25 *P\n", - " W[10] = 50\n", - " W[11] = 0\n", - " W[12] = 18\n", - " W[13] = 30\n", - " W[14] = 35\n", - "\n", - " v[0] = 0.63\n", - " v[1] = 0.63\n", - " v[2] = 0.63\n", - " v[3] = 0.37\n", - " v[4] = 0.63\n", - " v[5] = 0.63\n", - "\n", - " idm[0] = sympify('4*xKA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[1] = sympify('xKA *xMgM2A *xAlM2B *xSiT1**2');\n", - " idm[2] = sympify('xKA *xFeM2A *xAlM2B *xSiT1**2');\n", - " idm[3] = sympify('4*xNaA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[4] = sympify('xCaA *xAlM2A *xAlM2B *xAlT1**2');\n", - " idm[5] = sympify('4*xKA *xAlM2A *xFe3M2B *xSiT1 *xAlT1');\n", - "\n", - " sym_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " symb = ['xc','y','f','n','c']\n", - " \n", - " cv[0] = 'f = p5';\n", - " cv[1] = 'c = p4';\n", - " cv[2] = 'n = p3';\n", - " cv[3] = 'y = p0 + c + n + f';\n", - " cv[4] = 'xc = p2/(1.0-y)';\n", - " \n", - " in_var = ['xc','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb,cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mu_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 6\n", - "\n", - " W = [0]*15\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " \n", - " emname = ['mut','cel','fcel','pat','ma','fmu']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mu')\n", - " make[1] = sympify('cel')\n", - " make[2] = sympify('fcel')\n", - " make[3] = sympify('pa')\n", - " make[4] = sympify('ma + 5')\n", - " make[5] = sympify('1/2 *andr - 1/2 *gr + mu + 25')\n", - "\n", - " p[0] = sympify('-c - f - n + y');\n", - " p[1] = sympify('1 - xc - y + xc *y');\n", - " p[2] = sympify('xc + (-xc) *y');\n", - " p[3] = sympify('n');\n", - " p[4] = sympify('c');\n", - " p[5] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xKA = sympify('1 - c - n');\n", - " xNaA =sympify(' n');\n", - " xCaA = sympify('c');\n", - " xMgM2A = sympify('1 - xc - y + xc* y');\n", - " xFeM2A = sympify('xc + (-xc) *y');\n", - " xAlM2A = sympify('y');\n", - " xAlM2B = sympify('1 - f');\n", - " xFe3M2B = sympify('f');\n", - " xSiT1 = sympify('1 - 1/2 *c - 1/2 *y');\n", - " xAlT1 = sympify('1/2 *c + 1/2 *y');\n", - "\n", - "\n", - " sf = [xKA,xNaA,xCaA,xMgM2A,xFeM2A,xAlM2A,xAlM2B,xFe3M2B,xSiT1,xAlT1];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 0 + 0.2 *P\n", - " W[1] = 0 + 0.2 *P\n", - " W[2] = 10.12 + 0.0034 *T + 0.353 *P\n", - " W[3] = 35\n", - " W[4] = 0\n", - " W[5] = 0\n", - " W[6] = 45 + 0.25 *P\n", - " W[7] = 50\n", - " W[8] = 0\n", - " W[9] = 45 + 0.25 *P\n", - " W[10] = 50\n", - " W[11] = 0\n", - " W[12] = 15\n", - " W[13] = 30\n", - " W[14] = 35\n", - "\n", - " v[0] = 0.63\n", - " v[1] = 0.63\n", - " v[2] = 0.63\n", - " v[3] = 0.37\n", - " v[4] = 0.63\n", - " v[5] = 0.63\n", - "\n", - " idm[0] = sympify('4*xKA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[1] = sympify('xKA *xMgM2A *xAlM2B *xSiT1**2');\n", - " idm[2] = sympify('xKA *xFeM2A *xAlM2B *xSiT1**2');\n", - " idm[3] = sympify('4*xNaA *xAlM2A *xAlM2B *xSiT1 *xAlT1');\n", - " idm[4] = sympify('xCaA *xAlM2A *xAlM2B *xAlT1**2');\n", - " idm[5] = sympify('4*xKA *xAlM2A *xFe3M2B *xSiT1 *xAlT1');\n", - "\n", - " sym_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - "\n", - " symb = ['xc','y','f','n','c']\n", - " \n", - " cv[0] = 'f = p5';\n", - " cv[1] = 'c = p4';\n", - " cv[2] = 'n = p3';\n", - " cv[3] = 'y = p0 + c + n + f';\n", - " cv[4] = 'xc = p2/(1.0-y)';\n", - " \n", - " in_var = ['xc','y','f','n','c','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','ln']\n", - " \n", - " in_sf = ['xKA','xNaA','xCaA','xMgM2A','xFeM2A','xAlM2A','xAlM2B','xFe3M2B','xSiT1','xAlT1'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def opx_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 7\n", - "\n", - " W = [0]*21\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,2]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [0,1];\n", - " Range[5] = [0,1];\n", - " \n", - " emname = ['en','fs','fm','mgts','fopx','mnopx','odi']\n", - " make = [0]*n_em\n", - " make[0] = sympify('en')\n", - " make[1] = sympify('fs')\n", - " make[2] = sympify('1/2 *en + 1/2 *fs - 6.6')\n", - " make[3] = sympify('mgts')\n", - " make[4] = sympify('mgts - 1/2* gr + 1/2 *andr + 2')\n", - " make[5] = sympify('2* pxmn + 6.68')\n", - " make[6] = sympify('di - 0.1 + 0.000211 *T + 0.005 *P')\n", - "\n", - " p[0] = sympify('1 - 1/2* q - c - f - m - xc - y + 1/2 *c* q + 1/2 *m *q + c* xc + m *xc');\n", - " p[1] = sympify('-1/2* q + xc + 1/2 *c* q + 1/2* m *q + (-f)* xc + (-m)* xc + (-xc) *y');\n", - " p[2] = sympify('q + (-c) *q + (-m) *q + (-c) *xc + f* xc + xc* y');\n", - " p[3] = sympify('y');\n", - " p[4] = sympify('f');\n", - " p[5] = sympify('m');\n", - " p[6] = sympify('c');\n", - " \n", - " # Site fractions\n", - " xMgM1 = sympify('1 + 1/2 *q - f - m - xc - y + (-1/2 *c) *q + (-1/2 *m)* q + f *xc + m*xc + xc *y');\n", - " xFeM1 = sympify('-1/2* q + xc + 1/2* c *q + 1/2* m *q + (-f)* xc + (-m)* xc + (-xc)*y');\n", - " xMnM1 = sympify('m');\n", - " xFe3M1= sympify('f');\n", - " xAlM1 = sympify('y');\n", - " xMgM2 = sympify('1 - 1/2 *q - c - m - xc + 1/2 *c* q + 1/2 *m *q + c* xc + m*xc');\n", - " xFeM2 = sympify('1/2*q + xc + (-1/2 *c) *q + (-1/2 *m)* q + (-c) *xc + (-m)*xc');\n", - " xMnM2 = sympify('m');\n", - " xCaM2 = sympify('c');\n", - " xSiT = sympify('1 - 1/2* f - 1/2 *y');\n", - " xAlT = sympify('1/2 *f + 1/2* y');\n", - " sf = [xMgM1,xFeM1,xMnM1,xFe3M1,xAlM1,xMgM2,xFeM2,xMnM2,xCaM2,xAlT,xSiT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 0;\n", - "\n", - " W[0] = 7.\n", - " W[1] = 4.\n", - " W[2] = 13. - 0.15 *P\n", - " W[3] = 11. - 0.15* P\n", - " W[4] = 5.\n", - " W[5] = 32.2 + 0.12 *P\n", - " W[6] = 4.\n", - " W[7] = 13. - 0.15 *P\n", - " W[8] = 11.6 - 0.15 *P\n", - " W[9] = 4.2\n", - " W[10] = 25.54 + 0.084* P\n", - " W[11] = 17. - 0.15* P\n", - " W[12] = 15. - 0.15 *P\n", - " W[13] = 5.1\n", - " W[14] = 22.54 + 0.084 *P\n", - " W[15] = 1.\n", - " W[16] = 12. - 0.15 *P\n", - " W[17] = 75.4 - 0.94 *P\n", - " W[18] = 10.6 - 0.15 *P\n", - " W[19] = 73.4 - 0.94 *P\n", - " W[20] = 24.54 + 0.084* P\n", - "\n", - " v[0] = 1.\n", - " v[1] = 1.\n", - " v[2] = 1.\n", - " v[3] = 1.\n", - " v[4] = 1.\n", - " v[5] = 1.\n", - " v[6] = 1.2\n", - "\n", - " idm[0] = sympify('xMgM1 *xMgM2 *xSiT**(1/2)');\n", - " idm[1] = sympify('xFeM1 *xFeM2 *xSiT**(1/2)');\n", - " idm[2] = sympify('xMgM1 *xFeM2 *xSiT**(1/2)');\n", - " idm[3] = sympify('1.4142 *xAlM1 *xMgM2 *xAlT**(1/4) *xSiT**(1/4)');\n", - " idm[4] = sympify('1.4142 *xFe3M1 *xMgM2* xAlT**(1/4) *xSiT**(1/4)');\n", - " idm[5] = sympify('xMnM1 *xMnM2 *xSiT**(1/2)');\n", - " idm[6] = sympify('xMgM1 *xCaM2 *xSiT**(1/2)');\n", - "\n", - " sym_sf = ['xMgM1','xFeM1','xMnM1','xFe3M1','xAlM1','xMgM2','xFeM2','xMnM2','xCaM2','xAlT','xSiT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " \n", - " symb = ['xc','m','y','f','c','q']\n", - " \n", - " cv[0] = 'c = p6';\n", - " cv[1] = 'm = p5';\n", - " cv[2] = 'f = p4';\n", - " cv[3] = 'y = p3';\n", - " cv[4] = 'xc = (-2.0*p1 - p2)/(c + f + 2.0*m + y - 2.0)';\n", - " cv[5] = 'q = 2.0*(pow(c, 2) + 2.0*c*f + 3.0*c*m + c*p0 + 2.0*c*p1 + c*p2 + 2.0*c*y - 3.0*c + pow(f, 2) + 3.0*f*m + f*p0 + 2.0*f*y - 3.0*f + 2.0*pow(m, 2) + 2.0*m*p0 + 2.0*m*p1 + m*p2 + 3.0*m*y - 4.0*m + p0*y - 2.0*p0 - 2.0*p1 - p2 + pow(y, 2) - 3.0*y + 2.0)/(pow(c, 2) + c*f + 3.0*c*m + c*y - 3.0*c + f*m - f + 2.0*pow(m, 2) + m*y - 4.0*m - y + 2.0)';\n", - " \n", - " in_var = ['xc','m','y','f','c','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','ln']\n", - " \n", - " in_sf = ['xMgM1','xFeM1','xMnM1','xFe3M1','xAlM1','xMgM2','xFeM2','xMnM2','xCaM2','xAlT','xSiT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def sa_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [-1,1];\n", - " \n", - " emname = ['spr4','spr5','fspm','spro','ospr']\n", - " make = [0]*n_em\n", - " make[0] = sympify('spr4');\n", - " make[1] = sympify('spr5');\n", - " make[2] = sympify('fspr - 2');\n", - " make[3] = sympify('3/4 *fspr + 1/4 *spr4 - 3.5');\n", - " make[4] = sympify('1/2 *andr - 1/2 *gr + spr5 - 16');\n", - " \n", - " p[0] = sympify('1 - 1/4 *q - f - xc - y');\n", - " p[1] = sympify('y');\n", - " p[2] = sympify('xc - 3/4* q + (-f) *xc + (-xc)* y');\n", - " p[3] = sympify('q + f *xc + xc *y');\n", - " p[4] = sympify('f');\n", - "\n", - " # Site fractions\n", - " xMgM3 = sympify('1 - f - xc - y + 3/4 *q + f *xc + xc *y');\n", - " xFeM3 = sympify('xc - 3/4* q + (-f)* xc + (-xc)* y');\n", - " xFe3M3 = sympify('f');\n", - " xAlM3 = sympify('y');\n", - " xMgM456 = sympify('1 - 1/4* q - xc');\n", - " xFeM456 = sympify('1/4 *q + xc');\n", - " xSiT = sympify('1 - f - y');\n", - " xAlT = sympify('f + y');\n", - "\n", - "\n", - " sf = [xMgM3,xFeM3,xFe3M3,xAlM3,xMgM456,xFeM456,xSiT,xAlT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 10 - 0.02 *P\n", - " W[1] = 16\n", - " W[2] = 12\n", - " W[3] = 8 - 0.02 *P\n", - " W[4] = 19 - 0.02 *P\n", - " W[5] = 22 - 0.02 *P\n", - " W[6] = 1\n", - " W[7] = 4\n", - " W[8] = 17.6 - 0.02 *P\n", - " W[9] = 20 - 0.02 *P\n", - "\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xMgM3 *xMgM456**3 *xSiT');\n", - " idm[1] = sympify('xAlM3 *xMgM456**3 *xAlT');\n", - " idm[2] = sympify('xFeM3 *xFeM456**3 *xSiT');\n", - " idm[3] = sympify('xMgM3 *xFeM456**3 *xSiT');\n", - " idm[4] = sympify('xFe3M3 *xMgM456**3 *xAlT');\n", - "\n", - " sym_sf = ['xMgM3','xFeM3','xFe3M3','xAlM3','xMgM456','xFeM456','xSiT','xAlT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - "\n", - " symb = ['xc','y','f','q']\n", - " \n", - " cv[0] = 'f = p4';\n", - " cv[1] = 'y = p1';\n", - " cv[2] = 'xc = (4.0*f + 4.0*p0 + p3 + 4.0*y - 4.0)/(f + y - 4.0)';\n", - " cv[3] = 'q = 1.3333333333333333*(-4.0*pow(f, 2) - 4.0*f*p0 - f*p2 - f*p3 - 8.0*f*y + 8.0*f - 4.0*p0*y + 4.0*p0 - p2*y + 4.0*p2 - p3*y + p3 - 4.0*pow(y, 2) + 8.0*y - 4.0)/(f + y - 4.0)';\n", - " \n", - " in_var = ['xc','y','f','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgM3','xFeM3','xFe3M3','xAlM3','xMgM456','xFeM456','xSiT','xAlT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def cd_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1];\n", - " \n", - " emname = ['crd','fcrd','hcrd','mncd']\n", - " make = [0]*n_em\n", - " make[0] = sympify('crd');\n", - " make[1] = sympify('fcrd');\n", - " make[2] = sympify('hcrd');\n", - " make[3] = sympify('e_mncrd - 4.21');\n", - "\n", - " \n", - " p[0] = sympify('1 - h - m - xc + m* xc');\n", - " p[1] = sympify('xc + (-m) *xc');\n", - " p[2] = sympify('h');\n", - " p[3] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xFeX = sympify('xc');\n", - " xMgX = sympify('1 - xc');\n", - " xMnX = sympify('m');\n", - " xH2OH = sympify('h');\n", - " xvH = sympify('1 - h');\n", - " \n", - " sf = [xFeX,xMgX,xMnX,xH2OH,xvH];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 8\n", - " W[1] = 0\n", - " W[2] = 6\n", - " W[3] = 9\n", - " W[4] = 7\n", - " W[5] = 6\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xMgX**2 *xvH');\n", - " idm[1] = sympify('xFeX**2 *xvH');\n", - " idm[2] = sympify('xMgX**2 *xH2OH');\n", - " idm[3] = sympify('xMnX**2 *xvH');\n", - " \n", - " sym_sf = ['xFeX','xMgX','xMnX','xH2OH','xvH'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " \n", - " symb = ['xc','m','h']\n", - "\n", - " cv[0] = 'm = p3';\n", - " cv[1] = 'h = p2';\n", - " cv[2] = 'xc = p1/(1.0 - m)';\n", - "\n", - " in_var = ['xc','m','h','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " in_sf = ['xFeX','xMgX','xMnX','xH2OH','xvH'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def st_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1]; \n", - " \n", - " emname = ['mstm','fst','mnstm','msto','mstt']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mst - 8.0');\n", - " make[1] = sympify('fst');\n", - " make[2] = sympify('mnst - 0.19');\n", - " make[3] = sympify('mst - gr + andr + 9.0');\n", - " make[4] = sympify('mst - cor + 3/2 *ru + 13.0');\n", - " \n", - " p[0] = sympify('1.0 - f - m - xc - 4.0/3.0* t + m *xc');\n", - " p[1] = sympify('xc + (-m)* xc');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('f');\n", - " p[4] = sympify('4.0/3.0* t');\n", - "\n", - " # Site fractions\n", - " xMgX = sympify('1.0 - m - xc + m *xc');\n", - " xFeX = sympify('xc + (-m)* xc');\n", - " xMnX = sympify('m');\n", - " xAlY = sympify('1.0 - f - 4.0/3.0* t');\n", - " xFe3Y= sympify('f');\n", - " xTiY = sympify('t');\n", - " xvY = sympify('1.0/3.0 *t');\n", - "\n", - " sf = [xMgX,xFeX,xMnX,xAlY,xFe3Y,xTiY,xvY];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 16.0\n", - " W[1] = 12.0\n", - " W[2] = 2.0\n", - " W[3] = 20.0\n", - " W[4] = 8.0\n", - " W[5] = 18.0\n", - " W[6] = 36.0\n", - " W[7] = 14.0\n", - " W[8] = 32.0\n", - " W[9] = 30.0\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xMgX**4.0 *xAlY**2.0');\n", - " idm[1] = sympify('xFeX**4.0 *xAlY**2.0');\n", - " idm[2] = sympify('xMnX**4.0 *xAlY**2.0');\n", - " idm[3] = sympify('xMgX**4.0* xFe3Y**2.0');\n", - " idm[4] = sympify('3.0792 *xMgX**4.0 *xTiY**(3.0/2.0) *xvY**(1.0/2.0)');\n", - "\n", - " sym_sf = ['xMgX','xFeX','xMnX','xAlY','xFe3Y','xTiY','xvY'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " \n", - " symb = ['xc','m','f','t']\n", - " \n", - " cv[0] = 't = p4/(4.0/3.0)';\n", - " cv[1] = 'f = p3';\n", - " cv[2] = 'm = p2';\n", - " cv[3] = 'xc = p1/(1.0 - m)';\n", - "\n", - " in_var = ['xc','m','f','t','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xMgX','xFeX','xMnX','xAlY','xFe3Y','xTiY','xvY'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def chl_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 8\n", - "\n", - " W = [0]*28\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.249;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [0,1];\n", - " Range[4] = [-1,1];\n", - " Range[5] = [-1,1];\n", - " Range[6] = [-1,1];\n", - " \n", - " emname = ['clin','afchl','ames','daph','ochl1','ochl4','f3clin','mmchl']\n", - " make = [0]*n_em\n", - " make[0] = sympify('clin');\n", - " make[1] = sympify('afchl');\n", - " make[2] = sympify('ames');\n", - " make[3] = sympify('daph');\n", - " make[4] = sympify('afchl - clin + daph + 3.0');\n", - " make[5] = sympify('afchl - 1.0/5.0 *clin + 1/5* daph + 2.4');\n", - " make[6] = sympify('clin - 1.0/2.0* gr + 1.0/2.0 *andr + 2.0');\n", - " make[7] = sympify('mnchl - 5.67');\n", - "\n", - " \n", - " p[0] = sympify('-1/4 *q1 - m + 2*qal - 5/4 *q4 + 1/4 *m *q1 + 5/4* f *q4 + (-1/4 *q1)* qal + 5/4 *q4 *qal + (-f) *xc + m* xc + (-qal)* xc + 1/4 *q1 *y + 5/4* q4* y + (-xc)* y');\n", - " p[1] = sympify('1 - f - qal - y - 2*xc + 5/4 *q1 + 9/4 *q4 + (-5/4 *m)* q1 + (-9/4* f) *q4 + 5/4 *q1* qal + (-9/4 *q4)* qal + 2*f* xc + qal* xc + (-5/4* q1) *y + (-9/4 *q4)* y + 3*xc *y');\n", - " p[2] = sympify('-qal + y');\n", - " p[3] = sympify('1/4 *q1 + 5/4 *q4 + (-1/4 *m) *q1 + (-5/4* f) *q4 + 1/4* q1* qal + (-5/4 *q4)* qal + f* xc + (-m)* xc + qal* xc + (-1/4* q1)* y + (-5/4 *q4)* y + xc *y');\n", - " p[4] = sympify('-q4 + xc + f *q4 + q4 *qal + (-f) *xc + (-qal)* xc + q4 *y + (-xc)* y');\n", - " p[5] = sympify('xc - 5/4 *q1 - 5/4 *q4 + 5/4* m *q1 + 5/4* f *q4 + (-5/4 *q1)* qal + 5/4 *q4 *qal + (-f)* xc + 5/4* q1* y + 5/4 *q4 *y + (-2*xc) *y');\n", - " p[6] = sympify('f');\n", - " p[7] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xMgM1 = sympify('1 - m + q1 + qal - xc - y + (-m)* q1 + q1 *qal + m *xc + (-qal)*xc + (-q1) *y + xc* y');\n", - " xMnM1 = sympify('m');\n", - " xFeM1 = sympify('-q1 + xc + m* q1 + (-q1)* qal + (-m)* xc + qal* xc + q1 *y + (-xc)* y');\n", - " xAlM1 = sympify('-qal + y');\n", - " xMgM23 = sympify('1 - 1/4 *q1 - 1/4* q4 - m - xc + 1/4 *m *q1 + 1/4 *f *q4 + (-1/4 *q1) *qal + 1/4 *q4 *qal + m *xc + 1/4 *q1* y + 1/4 *q4* y');\n", - " xMnM23 = sympify('m');\n", - " xFeM23 = sympify('1/4* q1 + 1/4 *q4 + xc + (-1/4* m)* q1 + (-1/4 *f) *q4 + 1/4 *q1* qal + (-1/4 *q4)* qal + (-m)* xc + (-1/4 *q1)* y + (-1/4* q4)* y');\n", - " xMgM4 = sympify('1 - f + q4 - qal - xc - y + (-f)* q4 + (-q4) *qal + f *xc + qal *xc + (-q4)* y + xc *y');\n", - " xFeM4 = sympify('-q4 + xc + f* q4 + q4* qal + (-f) *xc + (-qal)* xc + q4* y + (-xc)* y');\n", - " xFe3M4 = sympify('f');\n", - " xAlM4 = sympify('qal + y');\n", - " xSiT2 = sympify('1 - 1/2 *f - y');\n", - " xAlT2 = sympify('1/2* f + y');\n", - "\n", - " # Here the xMnM1 sitefraction is not considered as it is redondant with xMnM23\n", - " sf = [xMgM1,xFeM1,xAlM1,xMgM23,xMnM23,xFeM23,xMgM4,xFeM4,xFe3M4,xAlM4,xSiT2,xAlT2];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 17.\n", - " W[1] = 17.\n", - " W[2] = 20.\n", - " W[3] = 30.\n", - " W[4] = 21.\n", - " W[5] = 2.\n", - " W[6] = 6.\n", - " W[7] = 16.\n", - " W[8] = 37.\n", - " W[9] = 20.\n", - " W[10] = 4.\n", - " W[11] = 15.\n", - " W[12] = 23.\n", - " W[13] = 30.\n", - " W[14] = 29.\n", - " W[15] = 13.\n", - " W[16] = 19.\n", - " W[17] = 17.\n", - " W[18] = 18.\n", - " W[19] = 33.\n", - " W[20] = 22.\n", - " W[21] = 4.\n", - " W[22] = 24.\n", - " W[23] = 28.6\n", - " W[24] = 19.\n", - " W[25] = 19.\n", - " W[26] = 22.\n", - " W[27] = 8.\n", - "\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('4*xMgM1 *xMgM23**4 *xAlM4 *xSiT2 *xAlT2');\n", - " idm[1] = sympify('xMgM1 *xMgM23**4 *xMgM4 *xSiT2**2');\n", - " idm[2] = sympify('xAlM1 *xMgM23**4 *xAlM4 *xAlT2**2');\n", - " idm[3] = sympify('4*xFeM1 *xFeM23**4 *xAlM4* xSiT2 *xAlT2');\n", - " idm[4] = sympify('xMgM1 *xFeM23**4 *xFeM4 *xSiT2**2');\n", - " idm[5] = sympify('xFeM1 *xMgM23**4 *xMgM4 *xSiT2**2');\n", - " idm[6] = sympify('4*xMgM1 *xMgM23**4 *xFe3M4 *xSiT2 *xAlT2');\n", - " idm[7] = sympify('4*xMnM23 *xMnM23**4 *xAlM4* xSiT2* xAlT2');\n", - " \n", - " sym_sf = ['xMgM1','xFeM1','xAlM1','xMgM23','xMnM23','xFeM23','xMgM4','xFeM4','xFe3M4','xAlM4','xSiT2','xAlT2'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " gbase[5] = sympify('gb5');\n", - " gbase[6] = sympify('gb6');\n", - " gbase[7] = sympify('gb7');\n", - "\n", - " symb = ['xc','y','f','m','qal','q1','q4']\n", - " \n", - " cv[0] = 'f = p6';\n", - " cv[1] = 'm = p7';\n", - " cv[2] = 'qal = (m + 1.0 - f -(p1 - p3+p5-p0 + p2+p4))/4.0';\n", - " cv[3] = 'y = p2 + qal';\n", - " cv[4] = 'xc = (-2.0*qal + m + p0 - 4.0*p3 - 5.0*p4 - p5)/(f + 5.0*m + 2.0*y - 6.0)';\n", - " cv[5] = 'q4 = (-2.0*pow(qal,2.0) - 2.0*qal*f + qal*m + qal*p0 - 4.0*qal*p3 - 5.0*qal*p4 - qal*p5 - 2.0*qal*y + 2.0*qal + f*m + f*p0 - 4.0*f*p3 - 4.0*f*p4 - f*p5 + 5.0*m*p4 + m*y - m + p0*y - p0 - 4.0*p3*y + 4.0*p3 - 3.0*p4*y - p4 - p5*y + p5)/(qal*f + 5.0*qal*m + 2.0*qal*y - 6.0*qal + pow(f,2.0) + 5.0*f*m + 3.0*f*y - 7.0*f + 5.0*m*y - 5.0*m + 2.0*pow(y,2.0) - 8.0*y + 6.0)';\n", - " cv[6] = 'q1 = (10.0*pow(qal,2.0) - 2.0*qal*f - 25.0*qal*m - 5.0*qal*p0 + 20.0*qal*p3 + 25.0*qal*p4 + 5.0*qal*p5 - 14.0*qal*y + 22.0*qal - 4.0*pow(f,2.0) - 21.0*f*m - f*p0 - 4.0*f*p1 + 4.0*f*p3 - 4.0*f*p4 + f*p5 - 12.0*f*y + 28.0*f - 20.0*m*p1 - 45.0*m*p4 - 17.0*m*y + 21.0*m + 3.0*p0*y + p0 - 8.0*p1*y + 24.0*p1 - 12.0*p3*y - 4.0*p3 - 33.0*p4*y + 49.0*p4 - 3.0*p5*y - p5 - 8.0*pow(y,2.0) + 32.0*y - 24.0)/(5.0*(-qal*f - 5.0*qal*m - 2.0*qal*y + 6.0*qal + f*m + f*y - f + 5.0*pow(m,2.0) + 7.0*m*y - 11.0*m + 2.0*pow(y,2.0) - 8.0*y + 6.0))';\n", - "\n", - " in_var = ['xc','y','f','m','qal','q1','q4','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','x[4]','x[5]','x[6]','ln']\n", - "\n", - " in_sf = ['xMgM1','xFeM1','xAlM1','xMgM23','xMnM23','xFeM23','xMgM4','xFeM4','xFe3M4','xAlM4','xSiT2','xAlT2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]','sf[6]','sf[7]','sf[8]','sf[9]','sf[10]','sf[11]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ctd_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1];\n", - " \n", - " emname = ['mctd','fctd','mnct','ctdo']\n", - " make = [0]*n_em\n", - " make[0] = sympify('mctd');\n", - " make[1] = sympify('fctd');\n", - " make[2] = sympify('mnctd + 0.66');\n", - " make[3] = sympify('mctd + 1/4 *andr - 1/4 *gr + 13.5');\n", - " \n", - " p[0] = sympify('1 - f - m - xc + m *xc');\n", - " p[1] = sympify('xc + (-m) *xc');\n", - " p[2] = sympify('m');\n", - " p[3] = sympify('f');\n", - " \n", - " # Site fractions\n", - " xAlM1A = sympify('1 - f');\n", - " xFe3M1A = sympify('f');\n", - " xFeM1B = sympify('xc + (-m) *xc');\n", - " xMgM1B = sympify('1 - m - xc + m *xc');\n", - " xMnM1B = sympify('m');\n", - "\n", - " sf = [xAlM1A,xFe3M1A,xFeM1B,xMgM1B,xMnM1B];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 4\n", - " W[1] = 3\n", - " W[2] = 1\n", - " W[3] = 3\n", - " W[4] = 5\n", - " W[5] = 4\n", - " v = 0.\n", - " \n", - " idm[0] = sympify('xAlM1A**(1/2) *xMgM1B');\n", - " idm[1] = sympify('xAlM1A**(1/2)* xFeM1B');\n", - " idm[2] = sympify('xAlM1A**(1/2) *xMnM1B');\n", - " idm[3] = sympify('xFe3M1A**(1/2)* xMgM1B');\n", - " \n", - " sym_sf = ['xAlM1A','xFe3M1A','xFeM1B','xMgM1B','xMnM1B'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " \n", - " symb = ['xc','m','f']\n", - " \n", - " cv[0] = 'f = p3';\n", - " cv[1] = 'm = p2';\n", - " cv[2] = 'xc = p1/(1.0 - m)';\n", - "\n", - " in_var = ['xc','m','f','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " in_sf = ['xAlM1A','xFe3M1A','xFeM1B','xMgM1B','xMnM1B'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def sp_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 4\n", - "\n", - " W = [0]*6\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.124;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " \n", - " emname = ['herc','sp','mt','usp']\n", - " make = [0]*n_em\n", - " make[0] = sympify('herc');\n", - " make[1] = sympify('sp');\n", - " make[2] = sympify('mt');\n", - " make[3] = sympify('usp');\n", - " \n", - " p[0] = sympify('y + (-1 + xc) *(1 + z)');\n", - " p[1] = sympify('(1 - xc)* (1 + z)');\n", - " p[2] = sympify('1 - y - z');\n", - " p[3] = sympify('z');\n", - "\n", - "\n", - " # Site fractions\n", - " xAl = sympify('y');\n", - " xFe3 = sympify('1 - y - z');\n", - " xTi = sympify('z');\n", - " xMg = sympify('1 - xc');\n", - " xFe2 = sympify('xc');\n", - "\n", - " sf = [xAl,xFe3,xTi,xMg,xFe2];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 16\n", - " W[1] = 2\n", - " W[2] = 20\n", - " W[3] = 18\n", - " W[4] = 36\n", - " W[5] = 30\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xAl *xFe2');\n", - " idm[1] = sympify('xAl *xMg');\n", - " idm[2] = sympify('xFe3 *xFe2');\n", - " idm[3] = sympify('xTi *xFe2');\n", - "\n", - "\n", - " sym_sf = ['xAl','xFe3','xTi','xMg','xFe2'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - "\n", - " symb = ['xc','y','z']\n", - " \n", - " cv[0] = 'z = p3';\n", - " cv[1] = 'y = 1.0 - p2 - z';\n", - " cv[2] = 'xc = (-p1 + z + 1.0)/(z + 1.0)';\n", - "\n", - " in_var = ['xc','y','z','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','ln']\n", - " \n", - " in_sf = ['xAl','xFe3','xTi','xMg','xFe2'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def ilm_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 5\n", - "\n", - " W = [0]*10\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.124;\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " Range[2] = [0,1]; \n", - " Range[3] = [-1,1];\n", - " \n", - " emname = ['oilm','dilm','dhem','geik','pnt']\n", - " make = [0]*n_em\n", - " make[0] = sympify('d_ilm - 13.6075 + 0.009426 *T');\n", - " make[1] = sympify('d_ilm + 1.9928 - 0.0021 *T');\n", - " make[2] = sympify('d_hem');\n", - " make[3] = sympify('geik');\n", - " make[4] = sympify('pnt');\n", - "\n", - " p[0] = sympify('q');\n", - " p[1] = sympify('-z + xc - m - q');\n", - " p[2] = sympify('1 - xc');\n", - " p[3] = sympify('z');\n", - " p[4] = sympify('m');\n", - " \n", - " # Site fractions\n", - " xFeA = sympify('-1/2 *z + 1/2 *xc - 1/2 *m + 1/2* q');\n", - " xTiA = sympify('-1/2 *z + 1/2 *xc - 1/2 *m - 1/2 *q');\n", - " xMgA = sympify('z');\n", - " xMnA = sympify('m');\n", - " xFe3A = sympify('1 - xc');\n", - "# xFeB = sympify('-1/2 *z + 1/2 *xc - 1/2 *m - 1/2 *q');\n", - " xTiB = sympify('1/2 *z + 1/2 *xc + 1/2* m + 1/2 *q');\n", - "# xFe3B = sympify('1 - xc');\n", - "\n", - " # last sf removed to avoid ill conditionned ineq\n", - " sf = [xFeA,xTiA,xMgA,xMnA,xFe3A,xTiB];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 15.6\n", - " W[1] = 26.6\n", - " W[2] = 4\n", - " W[3] = 2\n", - " W[4] = 11\n", - " W[5] = 4\n", - " W[6] = 2\n", - " W[7] = 36\n", - " W[8] = 25\n", - " W[9] = 4\n", - " v = 0.0\n", - "\n", - " idm[0] = sympify('xFeA *xTiB');\n", - " idm[1] = sympify('4*xFeA**(1/2) *xTiA**(1/2)* xTiA**(1/2)* xTiB**(1/2)');\n", - " idm[2] = sympify('xFe3A *xFe3A');\n", - " idm[3] = sympify('xMgA* xTiB');\n", - " idm[4] = sympify('xMnA* xTiB');\n", - " \n", - " sym_sf = ['xFeA','xTiA','xMgA','xMnA','xFe3A','xTiB'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - " gbase[3] = sympify('gb3');\n", - " gbase[4] = sympify('gb4');\n", - " \n", - " symb = ['xc','z','m','q']\n", - " \n", - " cv[0] = 'm = p4';\n", - " cv[1] = 'z = p3';\n", - " cv[2] = 'q = p0';\n", - " cv[3] = 'xc = 1.0 - p2';\n", - " \n", - " in_var = ['xc','z','m','q','log'] \n", - " out_var = ['x[0]','x[1]','x[2]','x[3]','ln']\n", - " \n", - " in_sf = ['xFeA','xTiA','xMgA','xMnA','xFe3A','xTiB'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]','sf[5]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "def mt_mp():\n", - " \n", - " P = symbols('P')\n", - " T = symbols('T')\n", - " eps = symbols('eps')\n", - " n_em = 3\n", - "\n", - " W = [0]*3\n", - " v = [0]*n_em\n", - " gbase = [0]*n_em;\n", - " p = [0]*n_em;\n", - " idm = [0]*n_em;\n", - " stp = 0.19;\n", - " # Initial guess -> ca,k\n", - " IG = [0]*(n_em-1);\n", - " cv = [0]*(n_em-1);\n", - " \n", - " # Validity bounds\n", - " Range = [[0]*2]*(n_em-1); # declare range\n", - "\n", - " Range[0] = [0,1];\n", - " Range[1] = [0,1];\n", - " \n", - " emname = ['imt','dmt','usp']\n", - " make = [0]*n_em\n", - " make[0] = sympify('d_mt - 1.8595 + 0.003166 *T');\n", - " make[1] = sympify('d_mt + 1.3305 - 0.001184 *T');\n", - " make[2] = sympify('usp');\n", - "\n", - "\n", - " p[0] = sympify('-2*xc + 3*q');\n", - " p[1] = sympify('3*xc - 3*q');\n", - " p[2] = sympify('1 - xc');\n", - " \n", - " # Site fractions\n", - " xTiM = sympify('1/2 - 1/2 *xc');\n", - " xFe3M = sympify('xc - 1/2 *q');\n", - " xFeM = sympify('1/2 - 1/2 *xc + 1/2* q');\n", - " xFe3T = sympify(' q');\n", - " xFeT = sympify('1 - q');\n", - " \n", - " sf = [xTiM,xFe3M,xFeM,xFe3T,xFeT];\n", - " \n", - " # Non-ideality by symmetric formalism\n", - " symmetry = 1;\n", - "\n", - " W[0] = 2.4\n", - " W[1] = 1\n", - " W[2] = -5\n", - " v = 0.\n", - "\n", - " idm[0] = sympify('4*xFe3M *xFeM *xFe3T');\n", - " idm[1] = sympify('27/4*xFe3M**(4/3) *xFeM**(2/3) *xFe3T**(2/3) *xFeT**(1/3)');\n", - " idm[2] = sympify('4*xTiM *xFeM *xFeT');\n", - "\n", - " sym_sf = ['xTiM','xFe3M','xFeM','xFe3T','xFeT'];\n", - " \n", - " # Gbase must be initiated, then updated by each levelling\n", - " gbase[0] = sympify('gb0');\n", - " gbase[1] = sympify('gb1');\n", - " gbase[2] = sympify('gb2');\n", - "\n", - " symb = ['xc','q']\n", - " \n", - " cv[0] = 'xc = 1.0 - p2';\n", - " cv[1] = 'q = (3.0*xc - p1)/3.0';\n", - " \n", - " in_var = ['xc','q','log'] \n", - " out_var = ['x[0]','x[1]','ln']\n", - " in_sf = ['xTiM','xFe3M','xFeM','xFe3T','xFeT'];\n", - " out_sf = ['sf[0]','sf[1]','sf[2]','sf[3]','sf[4]']\n", - "\n", - " return symb, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname\n", - "\n", - "op = ''" - ] - }, - { - "cell_type": "code", - "execution_count": 111, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# CHOOSE PHASE\n", - "# bi g ep pl4T mu ol cd opx cpx spn hb liq fl ilm ilm_TJBH_2019\n", - "ss = 'sp_mp'\n", - "\n", - "# output\n", - "db0 = ss[-2:];\n", - "ss0 = ss[:-3];\n", - "\n", - "name = ss+'()'\n", - "sym_list, cv, p, v, W, gbase, sf, idm, stp, n_em, symmetry, Range, in_var, out_var, in_sf, out_sf, make, emname = eval(name)\n" - ] - }, - { - "cell_type": "code", - "execution_count": 112, - "metadata": { - "code_folding": [ - 0, - 4, - 22 - ] - }, - "outputs": [], - "source": [ - "# CALCULATE f0, jac and Hessian\n", - "\n", - "# save some data (needed later)\n", - "p_fct_cv = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " p_fct_cv[ii] = p[ii]\n", - "\n", - "R = sympify(\"R\");\n", - "T = sympify(\"T\");\n", - "eps = sympify(\"eps\");\n", - "\n", - "phi_p = np.identity(n_em);\n", - "mu_Gex = [0]*n_em;\n", - "mat_muMix = [0]*n_em;\n", - "mu_Total = [0]*n_em;\n", - "mat_phi = [0]*n_em;\n", - "Gsol = 0;\n", - "total_chem_comp = 0;\n", - "\n", - "#declare mu0[ii] and p[ii] again here\n", - "muzx = [0]*n_em\n", - "px = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " px[ii] = sympify('p'+str(ii))\n", - " muzx[ii] = sympify('muz'+str(ii))\n", - "\n", - "if symmetry == 0:\n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - " \n", - " # Second step \n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " sum_v = sum(np.multiply(p,v)) \n", - " mat_phi = np.multiply(p,v)/(sum_v)\n", - " mat_phix= nsimplify(mat_phi,tolerance=10**-12)\n", - "\n", - " mat_phi = [0]*n_em\n", - " for ii in range(0,n_em):\n", - " mat_phi[ii] = sympify('mat_phi'+str(ii))\n", - "\n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - mat_phi[jj])*(phi_p[ii][kk]-mat_phi[kk])*(W[it]*2*v[ii]/(v[jj]+v[kk]) );\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = nsimplify(mu,tolerance=10**-12); \n", - "\n", - "if symmetry == 1:\n", - " mat_phix = []\n", - " \n", - " # Third step\n", - " dp_dx = [[0] * (n_em-1) for i in range(n_em)]\n", - " for ii in range(0,n_em):\n", - " for jj in range(0,n_em-1):\n", - " dp_dx[ii][jj] = diff(p[ii],sym_list[jj]) \n", - "\n", - " pfrac = p \n", - " p = [0]*n_em\n", - " px = [0]*n_em\n", - " \n", - " for ii in range(0,n_em):\n", - " p[ii] = sympify('p'+str(ii))\n", - " px[ii] = sympify('p'+str(ii))\n", - " \n", - " for ii in range(0,n_em):\n", - " mu = 0;\n", - " it = 0;\n", - " for jj in range (0,n_em-1):\n", - " for kk in range(jj+1,n_em):\n", - " mu = mu - (phi_p[ii][jj] - p[jj])*(phi_p[ii][kk]-p[kk])*W[it];\n", - " it = it + 1;\n", - " if len(W) != it:\n", - " display(\"Something is wrong with the mu model\")\n", - " \n", - " mu_Gex[ii] = mu; \n", - " Gsol = Gsol + px[ii]*muzx[ii];\n", - "\n", - "# nsimplify(mu,tolerance=10**-12)# \n", - "##### GET MU_GEX #######\n", - "########################\n", - "mu_Gexx = [0]*n_em \n", - "for ii in range(0,n_em):\n", - " mu_Gexx[ii] = sympify('mu_Gex'+str(ii))\n", - " \n", - " \n", - "##### GET CHEMICAL POTENTIAL MU = g0 +RTlog(idm) +Gex #####\n", - "###########################################################\n", - "muz = [0]*n_em\n", - "muz0 = [0]*n_em\n", - "for ii in range(0,n_em):\n", - " muz[ii] = (gbase[ii] + mu_Gexx[ii] + R*T*log(idm[ii]))\n", - "\n", - "for i,b in enumerate(muz):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " muz[i] = muz[i].subs(a, float(a)) \n", - " \n", - "for ii in range(0,n_em):\n", - " muz[ii] = ccode(muz[ii])\n", - " \n", - " \n", - "##### MAKE ENDMEMBERS ##### \n", - "########################### \n", - "for i,b in enumerate(make):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " make[i] = make[i].subs(a, float(a)) \n", - " \n", - " \n", - "##### SITE FRACTIONS ##### \n", - "##########################\n", - "sf_size = len(sf)\n", - "sf0 = [0]*sf_size\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " sf0[oo] = -1.0*sf[oo] \n", - "\n", - "for i,b in enumerate(sf):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf[i] = sf[i].subs(a, float(a))\n", - " \n", - "for i,b in enumerate(sf0):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " sf0[i] = sf0[i].subs(a, float(a)) \n", - " \n", - "for ii, val in enumerate(sf0): \n", - " t0 = str(val)\n", - "\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - " sf0[ii] = t0 \n", - " \n", - " \n", - "##### SITE FRACTIONS FIRST DERIVATIVE ######\n", - "############################################\n", - "sym_list_size = len(sym_list)\n", - "ineq_sf = [['' for xx in range(sym_list_size)] for xx in range(sf_size)]\n", - "\n", - "for oo,ii in enumerate(sf):\n", - " for pi,jj in enumerate(sym_list):\n", - " ineq_sf[oo][pi] = diff(ii,jj); \n", - " ineq_sf[oo][pi] *= -1.0;\n", - " \n", - "for i,b in enumerate(ineq_sf):\n", - " for j,c in enumerate(b):\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational):\n", - " ineq_sf[i][j] = ineq_sf[i][j].subs(a, float(a))\n", - " \n", - "for ii, val in enumerate(ineq_sf):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = str(val0)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " ineq_sf[ii][jj] = t0\n", - "\n", - "\n", - "##### IDEAL MIXING TERM (idm) ######\n", - "####################################\n", - "for i,b in enumerate(idm):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " idm[i] = idm[i].subs(a, float(a))\n", - " \n", - "##### EM FRACTION ######\n", - "######################## \n", - "for i,b in enumerate(pfrac):\n", - " for a in preorder_traversal(b):\n", - " if isinstance(a, Rational):\n", - " pfrac[i] = pfrac[i].subs(a, float(a))\n", - "\n", - " \n", - "##### EM FRACTION FIRST DERIVATIVE ######\n", - "######################################### \n", - "for i,b in enumerate(dp_dx):\n", - " for j,c in enumerate(b):\n", - " for a in preorder_traversal(c):\n", - " if isinstance(a, Rational): \n", - "# dp_dx[i][j] = nsimplify(dp_dx[i][j],tolerance=10**-12)\n", - " dp_dx[i][j] = dp_dx[i][j].subs(a, float(a))\n", - "\n", - "\n", - "\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": 113, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " \n", - "/**\n", - " Objective function of sp_mp\n", - "*/\n", - "double obj_mp_sp(unsigned n, const double *x, double *grad, void *SS_ref_db){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - "\n", - " int n_em = d->n_em;\n", - " double P = d->P;\n", - " double T = d->T;\n", - " double R = d->R;\n", - "\n", - " double *gb = d->gb_lvl;\n", - " double *mu_Gex = d->mu_Gex;\n", - " double *sf = d->sf;\n", - " double *mu = d->mu;\n", - " px_mp_sp(SS_ref_db,x);\n", - "\n", - " for (int i = 0; i < n_em; i++){\n", - " mu_Gex[i] = 0.0;\n", - " int it = 0;\n", - " for (int j = 0; j < d->n_xeos; j++){\n", - " for (int k = j+1; k < n_em; k++){\n", - " mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);\n", - " it += 1;\n", - " }\n", - " }\n", - " }\n", - " \n", - " sf[0] = x[1];\n", - " sf[1] = -1.0*x[1] - 1.0*x[2] + 1.0;\n", - " sf[2] = x[2];\n", - " sf[3] = 1.0 - 1.0*x[0];\n", - " sf[4] = x[0];\n", - " \n", - " \n", - " mu[0] = R*T*creal(clog(sf[0]*sf[4])) + gb[0] + mu_Gex[0];\n", - " mu[1] = R*T*creal(clog(sf[0]*sf[3])) + gb[1] + mu_Gex[1];\n", - " mu[2] = R*T*creal(clog(sf[4]*sf[1])) + gb[2] + mu_Gex[2];\n", - " mu[3] = R*T*creal(clog(sf[4]*sf[2])) + gb[3] + mu_Gex[3];\n", - " \n", - " d->sum_apep = 0.0;\n", - " for (int i = 0; i < n_em; i++){\n", - " d->sum_apep += d->ape[i]*d->p[i];\n", - " }\n", - " d->factor = d->fbc/d->sum_apep;\n", - "\n", - " d->df_raw = 0.0;\n", - " for (int i = 0; i < n_em; i++){\n", - " d->df_raw += mu[i]*d->p[i];\n", - " }\n", - " d->df = d->df_raw * d->factor;\n", - "\n", - " if (grad){\n", - " double *dfx = d->dfx;\n", - " double **dp_dx = d->dp_dx;\n", - " dpdx_mp_sp(SS_ref_db,x);\n", - " for (int i = 0; i < (d->n_xeos); i++){\n", - " dfx[i] = 0.0;\n", - " for (int j = 0; j < n_em; j++){\n", - " dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];\n", - " }\n", - " grad[i] = creal(dfx[i]);\n", - " }\n", - " }\n", - "\n", - " return d->df;\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# OBJECTIVE FUNCTION (obj_)\n", - "if 0==0:\n", - " pout = [0]*(len(sf))\n", - "\n", - " for ii, val in enumerate(sf):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - " \n", - " pout2 = muz0\n", - "\n", - " for ii, val in enumerate(muz):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_sf):\n", - " inv = str(in_sf[i])\n", - " outv = str(out_sf[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout2[ii] = t0\n", - " \n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Objective function of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'double obj_'+db0+'_'+ss0+'(unsigned n, const double *x, double *grad, void *SS_ref_db){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n\\n'\n", - " op += os+'int n_em = d->n_em;\\n'\n", - " op += os+'double P = d->P;\\n'\n", - " op += os+'double T = d->T;\\n'\n", - " op += os+'double R = d->R;\\n\\n'\n", - "\n", - " op += os+'double *gb = d->gb_lvl;\\n'\n", - " if (symmetry == 0):\n", - " op += os+'double *mat_phi = d->mat_phi;\\n'\n", - " op += os+'double *mu_Gex = d->mu_Gex;\\n'\n", - " op += os+'double *sf = d->sf;\\n'\n", - " op += os+'double *mu = d->mu;\\n'\n", - "\n", - " op += os+'px_'+db0+'_'+ss0+'(SS_ref_db,x);\\n\\n'\n", - " \n", - " if (symmetry == 1):\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'mu_Gex[i] = 0.0;\\n'\n", - " op += os+os+'int it = 0;\\n'\n", - " op += os+os+'for (int j = 0; j < d->n_xeos; j++){\\n'\n", - " op += os+os+os+'for (int k = j+1; k < n_em; k++){\\n'\n", - " op += os+os+os+os+'mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);\\n' \n", - " op += os+os+os+os+'it += 1;\\n' \n", - " op += os+os+os+'}\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+'}\\n'\n", - " \n", - " if (symmetry == 0):\n", - " op += os+'d->sum_v = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n' \n", - " op += os+os+'d->sum_v += d->p[i]*d->v[i];\\n' \n", - " op += os+'}\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v;\\n'\n", - " op += os+'}\\n'\n", - " op += os+'\\n'\n", - " op += os+'for (int i = 0; i < d->n_em; i++){\\n' \n", - " op += os+os+'mu_Gex[i] = 0.0;\\n'\n", - " op += os+os+'int it = 0;\\n'\n", - " op += os+os+'for (int j = 0; j < d->n_xeos; j++){\\n'\n", - " op += os+os+os+'for (int k = j+1; k < d->n_em; k++){\\n' \n", - " op += os+os+os+os+'mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));\\n' \n", - " op += os+os+os+os+'it += 1;\\n'\n", - " op += os+os+os+'}\\n'\n", - " op += os+os+'}\\n'\n", - " op += os+'}\\n'\n", - " \n", - " op += os+'\\n'\n", - " for i,val in enumerate(sf):\n", - " op += os+'sf['+str(i)+'] = '+((pout[i]))+';\\n' \n", - " op += os+'\\n'\n", - " op += os+'\\n'\n", - " for i,val in enumerate(muz):\n", - " op += os+'mu['+str(i)+'] = '+(digit2index2(pout2[i]))+';\\n' \n", - " op += os+'\\n'\n", - "\n", - " op += os+'d->sum_apep = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->sum_apep += d->ape[i]*d->p[i];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'d->factor = d->fbc/d->sum_apep;\\n\\n'\n", - "\n", - " op += os+'d->df_raw = 0.0;\\n'\n", - " op += os+'for (int i = 0; i < n_em; i++){\\n'\n", - " op += os+os+'d->df_raw += mu[i]*d->p[i];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'d->df = d->df_raw * d->factor;\\n\\n'\n", - "\n", - " op += os+'if (grad){\\n'\n", - " op += os+os+'double *dfx = d->dfx;\\n'\n", - " op += os+os+'double **dp_dx = d->dp_dx;\\n'\n", - " op += os+os+'dpdx_'+db0+'_'+ss0+'(SS_ref_db,x);\\n'\n", - " op += os+os+'for (int i = 0; i < (d->n_xeos); i++){\\n'\n", - " op += os+os+os+'dfx[i] = 0.0;\\n'\n", - " op += os+os+os+'for (int j = 0; j < n_em; j++){\\n'\n", - " op += os+os+os+os+'dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];\\n'\n", - " op += os+os+os+'}\\n'\n", - " op += os+os+os+'grad[i] = creal(dfx[i]);\\n'\n", - " op += os+os+'}\\n'\n", - " op += os+'}\\n\\n'\n", - " op += os+'return d->df;\\n' \n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 114, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "/**\n", - " Update dpdx matrix of sp_mp\n", - "*/\n", - "void dpdx_mp_sp(void *SS_ref_db, const double *x){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - " double **dp_dx = d->dp_dx;\n", - "\n", - " dp_dx[0][0] = x[2] + 1.0; dp_dx[0][1] = 1.00000000000000; dp_dx[0][2] = x[0] - 1.0; \n", - " dp_dx[1][0] = -1.0*x[2] - 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = 1.0 - 1.0*x[0]; \n", - " dp_dx[2][0] = 0.0; dp_dx[2][1] = -1.00000000000000; dp_dx[2][2] = -1.00000000000000; \n", - " dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.00000000000000; \n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# ENDMEMBER FRACTION DERIVATIVE (dpdx)\n", - "if 0==0:\n", - " pout = (dp_dx)\n", - " for ii, val in enumerate(dp_dx):\n", - " for jj, val0 in enumerate(val):\n", - " t0 = (str((val0)))\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii][jj] = t0\n", - "\n", - "\n", - "# op = ''\n", - " os = ' '\n", - " op = ''\n", - " op += '\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Update dpdx matrix of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void dpdx_'+db0+'_'+ss0+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double **dp_dx = d->dp_dx;\\n\\n'\n", - "\n", - " for i,val in enumerate(pout):\n", - " for j,val2 in enumerate(val):\n", - " op += os+'dp_dx['+str(i)+']['+str(j)+'] = '+((pout[i][j]))+'; ' \n", - " op += os+'\\n'\n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 115, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "save Ineq list to file : MAGEMin_Ineq_mp_sp.txt ...\n", - "/**\n", - " Inequality constraints for sp_mp\n", - "*/\n", - "void sp_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){\n", - " result[0] = ( eps_sf + -1.0*x[1]);\n", - " result[1] = ( eps_sf + 1.0*x[1] + 1.0*x[2] - 1.0);\n", - " result[2] = ( eps_sf + -1.0*x[2]);\n", - " result[3] = ( eps_sf + 1.0*x[0] - 1.0);\n", - " result[4] = ( eps_sf + -1.0*x[0]);\n", - "\n", - " if (grad) {\n", - " grad[0] = 0.0;\n", - " grad[1] = -1.00000000000000;\n", - " grad[2] = 0.0;\n", - " grad[3] = 0.0;\n", - " grad[4] = 1.00000000000000;\n", - " grad[5] = 1.00000000000000;\n", - " grad[6] = 0.0;\n", - " grad[7] = 0.0;\n", - " grad[8] = -1.00000000000000;\n", - " grad[9] = 1.00000000000000;\n", - " grad[10] = 0.0;\n", - " grad[11] = 0.0;\n", - " grad[12] = -1.00000000000000;\n", - " grad[13] = 0.0;\n", - " grad[14] = 0.0;\n", - " }\n", - "\n", - " return;\n", - "};\n", - "\n", - "\n" - ] - } - ], - "source": [ - "# INEQUALITY CONSTRAINTS (sf)\n", - "if 0==0:\n", - " out_name = 'MAGEMin_Ineq_'+db0+'_'+ss0+\".txt\"\n", - " text_file = open(out_name, \"w\")\n", - " op = ''\n", - " os = ' '\n", - " \n", - " op += '/**\\n'\n", - " op += os + 'Inequality constraints for '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void '+ss+'_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){\\n'\n", - " for ii, val0 in enumerate(ineq_sf):\n", - "# op += os+'double c'+ str(ii)+'(unsigned n, const double *x, double *grad, void *data){\\n' \n", - " op += os+'result['+str(ii)+'] = ( eps_sf + ' + str(sf0[ii])+');\\n' \n", - " op += '\\n' \n", - " op += os+'if (grad) {\\n' \n", - " n = 0;\n", - " for ii, val0 in enumerate(ineq_sf):\n", - " for jj, val1 in enumerate(val0):\n", - " op += os+os+'grad['+str(n)+'] = ' + str((val1)) + ';\\n' \n", - " n += 1\n", - " op += os+'}\\n' \n", - " \n", - " op += '\\n' \n", - " op += os+'return;\\n' \n", - " op += '};\\n' \n", - " op += '\\n' \n", - " \n", - " print(\"save Ineq list to file :\",out_name, \"...\")\n", - " n = text_file.write(op)\n", - " print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 116, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " \n", - "/**\n", - " Endmember fraction of sp_mp\n", - "*/\n", - "void px_mp_sp(void *SS_ref_db, const double *x){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - " double *p = d->p;\n", - " p[0] = x[1] + (x[0] - 1.0)*(x[2] + 1.0);\n", - " p[1] = (1.0 - 1.0*x[0])*(x[2] + 1.0);\n", - " p[2] = -1.0*x[1] - 1.0*x[2] + 1.0;\n", - " p[3] = x[2];\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# ENDMEMBER FRACTION (px)\n", - "if 0==0:\n", - " pout = p\n", - "\n", - " for ii, val in enumerate(pfrac):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - "\n", - "\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Endmember fraction of '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void px_'+db0+'_'+ss0+'(void *SS_ref_db, const double *x){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'double *p = d->p;\\n'\n", - " \n", - " for i,val in enumerate(pfrac):\n", - " op += os+' p['+str(i)+'] = '+((pout[i]))+';\\n' \n", - " op += '}\\n'\n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 117, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "/**\n", - " retrieve reference thermodynamic data for mp_sp\n", - "*/\n", - "SS_ref G_SS_mp_sp_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){\n", - " \n", - " int i, j;\n", - " int n_em = SS_ref_db.n_em;\n", - " \n", - " char *EM_tmp[] \t\t= {\"herc\",\"sp\",\"mt\",\"usp\"};\n", - " for (int i = 0; i < SS_ref_db.n_em; i++){\n", - " strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);\n", - " };\n", - " \n", - " SS_ref_db.W[0] = 16;\n", - " SS_ref_db.W[1] = 2;\n", - " SS_ref_db.W[2] = 20;\n", - " SS_ref_db.W[3] = 18;\n", - " SS_ref_db.W[4] = 36;\n", - " SS_ref_db.W[5] = 30;\n", - " \n", - " \n", - " em_data herc_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\n", - " \t\t\t\t\t\t\t\t\t\t\"herc\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " em_data sp_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\n", - " \t\t\t\t\t\t\t\t\t\t\"sp\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " em_data mt_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\n", - " \t\t\t\t\t\t\t\t\t\t\"mt\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " em_data usp_eq \t\t= get_em_data(\t\tEM_database, \n", - " \t\t\t\t\t\t\t\t\t\tlen_ox,\n", - " \t\t\t\t\t\t\t\t\t\tz_b,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\n", - " \t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\n", - " \t\t\t\t\t\t\t\t\t\t\"usp\", \n", - " \t\t\t\t\t\t\t\t\t\t\"equilibrium\"\t);\n", - " \n", - " SS_ref_db.gbase[0] \t\t= herc_eq.gb;\n", - " SS_ref_db.gbase[1] \t\t= sp_eq.gb;\n", - " SS_ref_db.gbase[2] \t\t= mt_eq.gb;\n", - " SS_ref_db.gbase[3] \t\t= usp_eq.gb;\n", - " \n", - " SS_ref_db.ElShearMod[0] \t= herc_eq.ElShearMod;\n", - " SS_ref_db.ElShearMod[1] \t= sp_eq.ElShearMod;\n", - " SS_ref_db.ElShearMod[2] \t= mt_eq.ElShearMod;\n", - " SS_ref_db.ElShearMod[3] \t= usp_eq.ElShearMod;\n", - " \n", - " for (i = 0; i < len_ox; i++){\n", - " SS_ref_db.Comp[0][i] \t= herc_eq.C[i];\n", - " SS_ref_db.Comp[1][i] \t= sp_eq.C[i];\n", - " SS_ref_db.Comp[2][i] \t= mt_eq.C[i];\n", - " SS_ref_db.Comp[3][i] \t= usp_eq.C[i];\n", - " }\n", - " \n", - " for (i = 0; i < n_em; i++){\n", - " SS_ref_db.z_em[i] = 1.0;\n", - " };\n", - " \n", - " SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps;\n", - " SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps;\n", - " SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps;\n", - " \n", - " return SS_ref_db;\n", - "}\n", - "\n", - "save make to file : MAGEMin_make_mp_sp.txt ...\n" - ] - } - ], - "source": [ - "# MAKE ENDMEMBERS\n", - "# if 0==0:\n", - "\n", - "\n", - "exclude = [sympify('P'),sympify('T')];\n", - "em = [];\n", - "for i in make:\n", - " for key in i.free_symbols:\n", - " if key not in em and key not in exclude:\n", - " em.append(key)\n", - "\n", - " \n", - "out_name = 'MAGEMin_make_'+db0+'_'+ss0+\".txt\"\n", - "text_file = open(out_name, \"w\") \n", - " \n", - "op = ''\n", - "os = ' '\n", - "\n", - " \n", - "\n", - "op += '/**\\n'\n", - "op += ' retrieve reference thermodynamic data for '+db0+'_'+ss0+'\\n'\n", - "op += '*/\\n'\n", - "op += 'SS_ref G_SS_'+db0+'_'+ss0+'_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){\\n'\n", - "op += os+'\\n'\n", - "op += os+'int i, j;\\n'\n", - "op += os+'int n_em = SS_ref_db.n_em;\\n'\n", - "op += os+'\\n'\n", - "op += os+'char *EM_tmp[] \t\t= {'\n", - "for i,val in enumerate(emname):\n", - " if i < n_em-1:\n", - " op += '\"'+str(val)+'\",'\n", - " else:\n", - " op += '\"'+str(val)+'\"'\n", - "op += '};\\n'\n", - "op += os+'for (int i = 0; i < SS_ref_db.n_em; i++){\\n'\n", - "op += os+os+'strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);\\n'\n", - "op += os+'};\\n'\n", - "\n", - "op += os+'\\n'\n", - "for i in range(0,len(W)):\n", - " op += os+'SS_ref_db.W['+str(i)+'] = '+print_W(W[i])+';\\n'\n", - "op += os+'\\n'\n", - "if (type(v) != float):\n", - " for i in range(0,len(v)):\n", - " op += os+'SS_ref_db.v['+str(i)+'] = '+str(v[i])+';\\n'\n", - " op += os+'\\n'\n", - "op += os+'\\n'\n", - "for i in em:\n", - " if (str(i)[0:2] == 'd_'):\n", - " opt = 'disordered'\n", - " suf = 'di';\n", - " name = str(i)[2:] \n", - " elif (str(i)[0:2] == 'o_'):\n", - " opt = 'ordered'\n", - " suf = 'or';\n", - " name = str(i)[2:] \n", - " elif (str(i)[0:2] == 'e_'):\n", - " opt = 'equilibrium'\n", - " suf = 'eq';\n", - " name = str(i)[2:] \n", - " else:\n", - " opt = 'equilibrium'\n", - " suf = 'eq';\n", - " name = str(i)\n", - " \n", - " op += os+'em_data '+name+'_'+suf+' \t\t= get_em_data(\t\tEM_database, \\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tlen_ox,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tz_b,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tSS_ref_db.P,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\tSS_ref_db.T,\\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\t\"'+name+'\", \\n'\n", - " op += os+'\t\t\t\t\t\t\t\t\t\t\"'+opt+'\"\t);\\n'\n", - " op += os+'\\n'\n", - " \n", - "for i in range(0,n_em):\n", - " op += os+ 'SS_ref_db.gbase['+str(i)+'] \t\t= '+print_em_gb(em,make[i])+';\\n'\n", - "op += os+'\\n'\n", - "\n", - "for i in range(0,n_em):\n", - " op += os+ 'SS_ref_db.ElShearMod['+str(i)+'] \t= '+print_em_shearM(em,make[i])+';\\n'\n", - "op += os+'\\n'\n", - "\n", - "op += os+'for (i = 0; i < len_ox; i++){\\n'\n", - "for i in range(0,n_em):\n", - " op += os+os+ 'SS_ref_db.Comp['+str(i)+'][i] \t= '+print_em_C(em,make[i])+';\\n'\n", - "op += os+'}\\n'\n", - "op += os+'\\n'\n", - "op += os+'for (i = 0; i < n_em; i++){\\n'\n", - "op += os+os+'SS_ref_db.z_em[i] = 1.0;\\n'\n", - "op += os+'};\\n'\n", - "op += os+'\\n'\n", - "for i in range(0,n_em-1):\n", - " op += os+ 'SS_ref_db.bounds_ref['+str(i)+'][0] = '+str(float(Range[i][0]))+'+eps; SS_ref_db.bounds_ref['+str(i)+'][1] = '+str(float(Range[i][1]))+'-eps;\\n'\n", - "op += os+'\\n'\n", - "op += os+'return SS_ref_db;\\n'\n", - "op += '}\\n'\n", - "print(op)\n", - "\n", - "print(\"save make to file :\",out_name, \"...\")\n", - "n = text_file.write(op)\n", - "\n" - ] - }, - { - "cell_type": "code", - "execution_count": 118, - "metadata": { - "code_folding": [ - 0, - 1 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "/**\n", - " allocate memory for sp_mp\n", - "*/\n", - "SS_ref G_SS_mp_sp_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){\n", - " \n", - " SS_ref_db.is_liq = 0;\n", - " SS_ref_db.symmetry = 1;\n", - " SS_ref_db.n_sf = 5;\n", - " SS_ref_db.n_em = 4;\n", - " SS_ref_db.n_w = 6;\n", - " SS_ref_db.n_xeos = 3;\n", - " SS_ref_db.CstFactor = 0;\n", - " \n", - " return SS_ref_db;\n", - "}\n", - "\n" - ] - } - ], - "source": [ - "# SOLUTION PHASE MEMORY SIZE\n", - "if 0==0:\n", - " \n", - " op = ''\n", - " os = ' '\n", - " \n", - " op += '/**\\n'\n", - " op += os+'allocate memory for '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'SS_ref G_SS_'+db0+'_'+ss0+'_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){\\n'\n", - " op += os+'\\n'\n", - " op += os+'SS_ref_db.is_liq = '+'0'+';\\n' \n", - " op += os+'SS_ref_db.symmetry = '+str(symmetry)+';\\n' \n", - " op += os+'SS_ref_db.n_sf = '+str(len(sf))+';\\n' \n", - " op += os+'SS_ref_db.n_em = '+str(len(p))+';\\n' \n", - " if symmetry == 0:\n", - " op += os+'SS_ref_db.n_v = '+str(len(v))+';\\n' \n", - " op += os+'SS_ref_db.n_w = '+str(len(W))+';\\n' \n", - " op += os+'SS_ref_db.n_xeos = '+str(len(p)-1)+';\\n' \n", - " op += os+'SS_ref_db.CstFactor = 0;\\n' \n", - " op += os+'\\n'\n", - " op += os+'return SS_ref_db;\\n' \n", - " op += '}\\n' \n", - " \n", - "print(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 119, - "metadata": { - "code_folding": [ - 0 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "SS_ref NLopt_opt_mp_sp_function(global_variable gv, SS_ref SS_ref_db){\n", - " \n", - " int n_em = SS_ref_db.n_em;\n", - " unsigned int n = SS_ref_db.n_xeos;\n", - " unsigned int m = SS_ref_db.n_sf;\n", - " \n", - " double *x = SS_ref_db.iguess; \n", - " \n", - " for (int i = 0; i < (SS_ref_db.n_xeos); i++){\n", - " SS_ref_db.lb[i] = SS_ref_db.bounds[i][0];\n", - " SS_ref_db.ub[i] = SS_ref_db.bounds[i][1];\n", - " }\n", - " \n", - " SS_ref_db.opt = nlopt_create(NLOPT_LD_CCSAQ, (n)); \n", - " nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb);\n", - " nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub);\n", - " nlopt_set_min_objective(SS_ref_db.opt, obj_mp_sp, &SS_ref_db);\n", - " nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, sp_mp_c, NULL, SS_ref_db.tol_sf);\n", - " nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol);\n", - " nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval);\n", - " \n", - " double minf;\n", - " if (gv.maxeval==1){ \n", - " // we are only interested in evaluating the objective function \n", - " minf = obj_mp_sp(n, x, NULL, &SS_ref_db);\n", - " }\n", - " else{\n", - " // do optimization\n", - " SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf);\n", - " }\n", - " /* Send back needed local solution parameters */\n", - " for (int i = 0; i < SS_ref_db.n_xeos; i++){\n", - " SS_ref_db.xeos[i] = x[i];\n", - " }\n", - " \n", - " SS_ref_db.df = minf;\n", - " nlopt_destroy(SS_ref_db.opt);\n", - " \n", - " return SS_ref_db;\n", - "};\n", - "\n", - "save PC list to file : MAGEMin_NLopt_mp_sp.txt ...\n" - ] - } - ], - "source": [ - "# NLopt_opt_function\n", - "if 0==0:\n", - " \n", - "\n", - " \n", - " op = ''\n", - " os = ' '\n", - " \n", - " out_name = 'MAGEMin_NLopt_'+db0+'_'+ss0+\".txt\"\n", - " text_file = open(out_name, \"w\")\n", - " \n", - " op += 'SS_ref NLopt_opt_'+db0+'_'+ss0+'_function(global_variable gv, SS_ref SS_ref_db){\\n'\n", - " op += os+'\\n'\n", - " op += os+'int n_em = SS_ref_db.n_em;\\n'\n", - " op += os+'unsigned int n = SS_ref_db.n_xeos;\\n'\n", - " op += os+'unsigned int m = SS_ref_db.n_sf;\\n'\n", - " op += os+'\\n'\n", - " op += os+'double *x = SS_ref_db.iguess; \\n'\n", - " op += os+'\\n'\n", - " op += os+'for (int i = 0; i < (SS_ref_db.n_xeos); i++){\\n'\n", - " op += os+' SS_ref_db.lb[i] = SS_ref_db.bounds[i][0];\\n'\n", - " op += os+' SS_ref_db.ub[i] = SS_ref_db.bounds[i][1];\\n'\n", - " op += os+'}\\n'\n", - " op += os+'\\n'\n", - " op += os+'SS_ref_db.opt = nlopt_create(NLOPT_LD_CCSAQ, (n)); \\n'\n", - " op += os+'nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb);\\n'\n", - " op += os+'nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub);\\n'\n", - " op += os+'nlopt_set_min_objective(SS_ref_db.opt, obj_'+db0+'_'+ss0+', &SS_ref_db);\\n'\n", - " op += os+'nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, '+ss0+'_'+db0+'_c, NULL, SS_ref_db.tol_sf);\\n'\n", - " op += os+'nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol);\\n'\n", - " op += os+'nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval);\\n'\n", - " op += os+'\\n'\n", - " op += os+'double minf;\\n'\n", - " op += os+'if (gv.maxeval==1){ \\n'\n", - " op += os+' // we are only interested in evaluating the objective function \\n'\n", - " op += os+' minf = obj_'+db0+'_'+ss0+'(n, x, NULL, &SS_ref_db);\\n'\n", - " op += os+'}\\n'\n", - " op += os+'else{\\n'\n", - " op += os+' // do optimization\\n'\n", - " op += os+' SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf);\\n'\n", - " op += os+'}\\n'\n", - "\n", - " op += os+'/* Send back needed local solution parameters */\\n'\n", - " op += os+'for (int i = 0; i < SS_ref_db.n_xeos; i++){\\n'\n", - " op += os+' SS_ref_db.xeos[i] = x[i];\\n'\n", - " op += os+'}\\n'\n", - " \n", - " op += os+'\\n'\n", - " op += os+'SS_ref_db.df = minf;\\n'\n", - " op += os+'nlopt_destroy(SS_ref_db.opt);\\n' \n", - " \n", - " op += os+'\\n'\n", - " op += os+'return SS_ref_db;\\n' \n", - " op += '};\\n' \n", - " \n", - " print(op)\n", - " \n", - " print(\"save PC list to file :\",out_name, \"...\")\n", - " n = text_file.write(op)" - ] - }, - { - "cell_type": "code", - "execution_count": 120, - "metadata": { - "code_folding": [ - 1 - ] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Database : [ mp ]\n", - "Solution phase : [ sp ]\n", - "Dims : [ 3 ]\n", - "step length : [ 0.124 ]\n", - "number of subdivisions : [9, 9, 9]\n", - "time to generate PC : 0.05004596710205078 seconds\n", - "number of generated PC : 405\n", - "save PC list to file : MAGEMin_mp_sp_PC.txt ...\n" - ] - } - ], - "source": [ - "# Generate pseudocompounds\n", - "if 0==0:\n", - " cv2sf = sf0\n", - "\n", - " sf_pc = [0.0]*len(sf0)\n", - " for ii, val in enumerate(sf):\n", - " t0 = str(val)\n", - " for i,val in enumerate(in_var):\n", - " inv = str(in_var[i])\n", - " outv = str(out_var[i])\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " cv2sf[ii] = t0\n", - " \n", - " \n", - " # you should not have the need to change the following section\n", - " ini_name = db0+'_'+ss0+'_ini'+'(shift)';\n", - " run_name = db0+'_'+ss0+'(x)';\n", - " out_name = 'MAGEMin_'+db0+'_'+ss0+\"_PC.txt\"\n", - " shift = 0.0001;\n", - " d = n_em-1;\n", - "# stp = 0.249 \n", - " print(\"Database : [\",db0,\"]\")\n", - " print(\"Solution phase : [\",ss0,\"]\")\n", - " print(\"Dims : [\",d,\"]\")\n", - " print(\"step length : [\",stp,\"]\") \n", - " \n", - " # generalized nested loop\n", - " xeos_list = [];\n", - " min_val = 0;\n", - " ip = [min_val]*(d+1);\n", - " nstep = [min_val]*(d+1);\n", - " min_arr = [min_val]*(d+1);\n", - " max_arr = [min_val]*(d+1);\n", - "\n", - " for i in range(0,d):\n", - " nstep[i+1] = int((Range[i][1] -Range[i][0])/stp)+1;\n", - " min_arr[i+1] = Range[i][0];\n", - " max_arr[i+1] = nstep[i+1];\n", - "\n", - " print(\"number of subdivisions :\",nstep[1:]) \n", - " t = time.time()\n", - " xeos_list = [];\n", - " pp = d\n", - " while ip[0] == min_val:\n", - "\n", - " x = np.array(ip[1:d+1], dtype=np.float32)*stp+shift\n", - " x += np.array(min_arr[1:d+1], dtype=np.float32)\n", - " sf_ok = eval_sf(sf_pc,cv2sf)\n", - "\n", - " if sf_ok == 1:\n", - " xeos_list.append(x)\n", - "\n", - " ip[pp] += 1;\n", - " while ip[pp] == max_arr[pp]:\n", - " ip[pp] = min_val;\n", - " pp -= 1;\n", - " ip[pp] += 1;\n", - " if (ip[pp] != nstep[pp]):\n", - " pp = d \n", - " elapsed = time.time() - t\n", - "\n", - " # save pseudocompound list to file \n", - " text_file = open(out_name, \"w\")\n", - " out = np.array(xeos_list)\n", - " npc = len(out);\n", - " print(\"time to generate PC :\",elapsed, \"seconds\")\n", - " print(\"number of generated PC :\",npc)\n", - " \n", - " nxeos = d;\n", - " pp = 'struct ss_pc '+db0+'_'+ss0+'_pc_xeos['+str(npc)+'] = {\\n';\n", - " for i in range(0,npc):\n", - " pp += '{{'\n", - " for j in range(0,nxeos):\n", - " pp += str('%1.6f' %out[i][j])\n", - " if j < nxeos-1:\n", - " pp += (',')\n", - " else:\n", - " if i < npc-1:\n", - " pp += '}},'\n", - " else:\n", - " pp += '}}};'\n", - " pp += '\\n'\n", - " \n", - " print(\"save PC list to file :\",out_name, \"...\")\n", - " n = text_file.write(pp)\n", - " " - ] - }, - { - "cell_type": "code", - "execution_count": 121, - "metadata": { - "code_folding": [ - 2, - 51 - ], - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "save p2x to file : MAGEMin_mp_sp_p2x.txt ...\n", - " \n", - "/**\n", - " Endmember to xeos for sp_mp\n", - "*/\n", - "void p2x_mp_sp(void *SS_ref_db, double eps){\n", - " SS_ref *d = (SS_ref *) SS_ref_db;\n", - " \n", - " d->iguess[2] = d->p[3];\n", - " d->iguess[1] = 1.0 - d->p[2] - d->iguess[2];\n", - " d->iguess[0] = (-d->p[1] + d->iguess[2] + 1.0)/(d->iguess[2] + 1.0);\n", - " \n", - " for (int i = 0; i < d->n_xeos; i++){\n", - " if (d->iguess[i] < d->bounds[i][0]){\n", - " d->iguess[i] = d->bounds[i][0];\n", - " }\n", - " if (d->iguess[i] > d->bounds[i][1]){\n", - " d->iguess[i] = d->bounds[i][1];\n", - " }\n", - " }\n", - " \n", - "}\n", - "\n", - "\n", - "Test computes the endmember fraction from random feasible cv (compositional variables), \n", - "then the corresponding endmember fraction are used to compute cv with the p2x function.\n", - "\n", - "Error norm (cv_in vs cv_out): [ 2.8277207466080897e-08 ]\n", - "random test passed (max norm tol = 1e-7), function can be used in MAGEMin\n" - ] - } - ], - "source": [ - "test_p2x = 1;\n", - "# Generate P2X function\n", - "if 1 == 1:\n", - " pout = [0]*(n_em-1)\n", - " iguess = [0]*(n_em-1)\n", - "\n", - " for ii, val in enumerate(cv):\n", - " t0 = str(val)\n", - " for i in range(0,n_em):\n", - " inv = 'p'+str(i)\n", - " outv = 'd->p['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " for i in range(0,n_em-1):\n", - " inv = in_var[i]\n", - " outv = 'd->iguess['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pout[ii] = t0\n", - " out_name = 'MAGEMin_'+db0+'_'+ss0+\"_p2x.txt\"\n", - " text_file = open(out_name, \"w\")\n", - " op = ''\n", - " os = ' '\n", - " op += os+'\\n' \n", - " op += '/**\\n'\n", - " op += os + 'Endmember to xeos for '+ss+'\\n'\n", - " op += '*/\\n'\n", - " op += 'void p2x_'+db0+'_'+ss0+'(void *SS_ref_db, double eps){\\n'\n", - " op += os+'SS_ref *d = (SS_ref *) SS_ref_db;\\n'\n", - " op += os+'\\n' \n", - " for i in pout:\n", - " op += os+str(i)+';\\n'\n", - " \n", - " op += os+'\\n' \n", - " op += os+'for (int i = 0; i < d->n_xeos; i++){\\n' \n", - " op += os+os+'if (d->iguess[i] < d->bounds[i][0]){\\n' \n", - " op += os+os+os+'d->iguess[i] = d->bounds[i][0];\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+os+'if (d->iguess[i] > d->bounds[i][1]){\\n' \n", - " op += os+os+os+'d->iguess[i] = d->bounds[i][1];\\n' \n", - " op += os+os+'}\\n' \n", - " op += os+'}\\n' \n", - " op += os+'\\n' \n", - " op += '}\\n'\n", - " \n", - "\n", - " print(\"save p2x to file :\",out_name, \"...\")\n", - " n = text_file.write(op)\n", - " \n", - " \n", - " print(op)\n", - "if test_p2x == 1:\n", - " pt = [0]*(n_em-1)\n", - " ig = [0]*(n_em-1)\n", - "\n", - " for ii, val in enumerate(cv):\n", - " t0 = str(val)\n", - " for i in range(0,n_em):\n", - " inv = 'p'+str(i)\n", - " outv = 'po['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " for i in range(0,n_em-1):\n", - " inv = in_var[i]\n", - " outv = 'ig['+str(i)+']'\n", - " t0 = replaceSymbols(t0,inv,outv) \n", - "\n", - " pt[ii] = t0\n", - "\n", - " xeos = list(xeos_list[random.randrange(0, len(xeos_list))])\n", - " po = [0.0]*n_em;\n", - "# print('cv_in ',xeos) \n", - " for i in range(0,n_em-1):\n", - " exec ( in_var[i] +'='+ str(xeos[i]) )\n", - "\n", - " for i in range(0,n_em):\n", - " po[i] = (eval(str(p_fct_cv[i])))\n", - "\n", - "# print('p ',po)\n", - "\n", - " for i in pt:\n", - " exec(i)\n", - "\n", - "# print('cv_p2x',ig) \n", - "# print('')\n", - " norm = np.linalg.norm(np.array(ig)-np.array(xeos));\n", - " print('\\nTest computes the endmember fraction from random feasible cv (compositional variables), ')\n", - " print('then the corresponding endmember fraction are used to compute cv with the p2x function.\\n')\n", - " print('Error norm (cv_in vs cv_out): [',norm,']')\n", - " if norm < 1e-7:\n", - " print('random test passed (max norm tol = 1e-7), function can be used in MAGEMin')\n", - " else:\n", - " print('random test failled, correct p2x formulation')" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.12" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/deprecated/XEOS_SIMPLEX_SS_GENERATOR.ipynb b/python/deprecated/XEOS_SIMPLEX_SS_GENERATOR.ipynb deleted file mode 100755 index dec6f366..00000000 --- a/python/deprecated/XEOS_SIMPLEX_SS_GENERATOR.ipynb +++ /dev/null @@ -1,1053 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 2, - "metadata": { - "code_folding": [] - }, - "outputs": [], - "source": [ - "# code to generate discrete solution model points\n", - "# and to save a list \"C function\" of compositional variables points \n", - "\n", - "# last update 25.01.22, NR\n", - "\n", - "# Igneous dataset Holland et al., 2018\n", - "# update tc634 + pl4T (Holland et al., 2020)\n", - "\n", - "import numpy as np" - ] - }, - { - "cell_type": "code", - "execution_count": 6, - "metadata": { - "code_folding": [ - 2, - 19, - 38, - 55, - 73, - 92, - 112, - 139, - 167, - 191, - 211, - 240, - 272, - 306, - 346, - 388, - 423, - 437, - 455, - 464, - 476, - 488, - 500, - 510, - 519, - 528, - 537, - 552, - 570, - 586 - ] - }, - "outputs": [], - "source": [ - "# list of solution models\n", - "# site fractions ok?\n", - "def pli(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " ca = x[0];\n", - " k = x[1];\n", - "\n", - " sf[0] = 1 - k - ca\n", - " sf[1] = ca\n", - " sf[2] = k\n", - "\n", - " for i in range(0,3):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def pl4T(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " ca = x[0];\n", - " k = x[1];\n", - "\n", - " sf[0] = -1.0*ca - 1.0*k + 1.0;\n", - " sf[1] = ca;\n", - " sf[2] = k;\n", - " sf[3] = 0.25*ca + 0.25;\n", - " sf[4] = 0.75 - 0.25*ca;\n", - "\n", - " for i in range(0,5):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ksp(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " na = x[0];\n", - " ca = x[1];\n", - "\n", - " sf[0] = 1 - ca - na\n", - " sf[1] = na\n", - " sf[2] = ca\n", - "\n", - " for i in range(0,3):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ep(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " f = x[0];\n", - " Q = x[1];\n", - "\n", - " sf[0] = f - Q\n", - " sf[1] = 1 - f + Q\n", - " sf[2] = f + Q\n", - " sf[3] = 1 - f - Q\n", - "\n", - " for i in range(0,4):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def cd(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " h = x[1];\n", - "\n", - " sf[0] = x1\n", - " sf[1] = 1 - x1\n", - " sf[2] = h\n", - " sf[3] = 1 - h\n", - " \n", - " \n", - " for i in range(0,4):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ol(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " c = x[1];\n", - " Q = x[2];\n", - "\n", - " sf[0] = 1 + Q - x1\n", - " sf[1] = -Q + x1\n", - " sf[2] = 1 - c - Q - x1 + c*x1\n", - " sf[3] = Q + x1 + (-c)*x1\n", - " sf[4] = c\n", - " \n", - " for i in range(0,5):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def mu(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " f = x[2];\n", - " n = x[3];\n", - " c = x[4];\n", - "\n", - " sf[0] = 1. - c - n\n", - " sf[1] = n\n", - " sf[2] = c\n", - " sf[3] = 1. - x1 - y + x1*y\n", - " sf[4] = x1 + (-x1)*y\n", - " sf[5] = y\n", - " sf[6] = 1. - f\n", - " sf[7] = f\n", - " sf[8] = 1. - 1./2.*c - 1./2.*y\n", - " sf[9] = 1./2.*c + 1./2.*y \n", - " \n", - " for i in range(0,10):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def bi(x):\n", - "\n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " f = x[2];\n", - " t = x[3];\n", - " Q = x[4];\n", - "\n", - " sf[0] = 1 - f - t - x1 - y - 2/3*Q + f*x1 + t*x1 + x1*y\n", - " sf[1] = x1 + 2/3*Q + (-f)*x1 + (-t)*x1 + (-x1)*y\n", - " sf[2] = f\n", - " sf[3] = t\n", - " sf[4] = y\n", - " sf[5] = 1 + 1/3*Q - x1\n", - " sf[6] = -1/3*Q + x1\n", - " sf[7] = 1/2 - 1/2*f - 1/2*y\n", - " sf[8] = 1/2 + 1/2*f + 1/2*y\n", - " sf[9] = 1 - t\n", - " sf[10] = t\n", - " \n", - " for i in range(0,11):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def g(x):\n", - "\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " c = x[1];\n", - " f = x[2];\n", - " cr = x[3];\n", - " t = x[4];\n", - "\n", - " sf[0] = 1 - c - x1 + c*x1\n", - " sf[1] = x1 + (-c)*x1\n", - " sf[2] = c\n", - " sf[3] = 1 - cr - f - 2*t\n", - " sf[4] = cr\n", - " sf[5] = f\n", - " sf[6] = t\n", - " \n", - " for i in range(0,7):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def ilm(x):\n", - "\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " Q = x[1];\n", - "\n", - " sf[0] = 1/2*x1 + 1/2*Q\n", - " sf[1] = 1/2*x1 - 1/2*Q\n", - " sf[2] = 1 - x1\n", - " sf[3] = 1/2*x1 - 1/2*Q\n", - " sf[4] = 1/2*x1 + 1/2*Q\n", - " sf[5] = 1 - x1\n", - " \n", - " for i in range(0,6):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def spn(x):\n", - "# p = [0.,0.,0.,0.,0.,0.,0.,0.];\n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " y = x[1];\n", - " c = x[2];\n", - " t = x[3];\n", - " Q1 = x[4];\n", - " Q2 = x[5];\n", - " Q3 = x[6];\n", - "\n", - " sf[0] = 2./3.*Q1 - 1./3.*t*x1 + 1./3.*t - 1./3.*x1 + 1./3.;\n", - " sf[1] = 2./3.*Q2 + 1./3.*t*x1 + 1./3.*x1;\n", - " sf[2] = -2./3.*Q1 - 2./3.*Q2 - 2./3.*Q3 + 2./3.*c*y + 2./3.*t*y - 1./3.*t - 2./3.*y + 2./3.;\n", - " sf[3] = 2./3.*Q3 - 2./3.*c*y - 2./3.*t*y + 2./3.*y;\n", - " sf[4] = -1./3.*Q1 - 1./3.*t*x1 + 1./3.*t - 1./3.*x1 + 1./3.;\n", - " sf[5] = -1./3.*Q2 + 1./3.*t*x1 + 1./3.*x1;\n", - " sf[6] = 1./3.*Q1 + 1./3.*Q2 + 1./3.*Q3 + 2./3.*c*y -c + 2./3.*t*y - 5./6.*t - 2./3.*y + 2./3.;\n", - " sf[7] = -1./3.*Q3 - 2./3.*c*y - 2./3.*t*y + 2./3.*y;\n", - " sf[8] = c;\n", - " sf[9] = 0.5*t;\n", - " \n", - " for i in range(0,10):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def opx(x):\n", - " \n", - " sf_ok = 1;\n", - " \n", - " x1 = x[0];\n", - " y = x[1];\n", - " c = x[2];\n", - " Q = x[3];\n", - " f = x[4];\n", - " t = x[5];\n", - " cr = x[6];\n", - " j = x[7]; \n", - "\n", - " sf[0] = 1 - j - Q + t - x1 - y + j*Q + (-Q)*t + j*x1 + (-t)*x1 + Q*y + x1*y\n", - " sf[1] = Q + x1 + (-j)*Q + Q*t + (-j)*x1 + t*x1 + (-Q)*y + (-x1)*y\n", - " sf[2] = -cr - f + j + y - 2*t\n", - " sf[3] = f\n", - " sf[4] = cr\n", - " sf[5] = t\n", - " sf[6] = 1 - c - j + Q - x1 + (-j)*Q + Q*t + c*x1 + j*x1 + (-Q)*y\n", - " sf[7] = -Q + x1 + j*Q + (-Q)*t + (-c)*x1 + (-j)*x1 + Q*y\n", - " sf[8] = c\n", - " sf[9] = j\n", - " sf[10] = 1 - 1/2*y\n", - " sf[11] = 1/2*y\n", - " \n", - " for i in range(0,12):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def cpx(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " o = x[2];\n", - " n = x[3];\n", - " Q = x[4];\n", - " f = x[5];\n", - " cr = x[6];\n", - " t = x[7]; \n", - " k = x[8]; \n", - " \n", - " sf[0] = 1 - k - n - Q + t - x1 - y + k*Q + n*Q + (-Q)*t + k*x1 + n*x1 + (-t)*x1 + Q*y + x1*y\n", - " sf[1] = Q + x1 + (-k)*Q + (-n)*Q + Q*t + (-k)*x1 + (-n)*x1 + t*x1 + (-Q)*y + (-x1)*y\n", - " sf[2] = -cr - f + k + n + y - 2*t\n", - " sf[3] = f\n", - " sf[4] = cr\n", - " sf[5] = t\n", - " sf[6] = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x1 + (-Q)*y\n", - " sf[7] = -Q + k*Q + n*Q + (-Q)*t + o*x1 + Q*y\n", - " sf[8] = 1 - k - n - o\n", - " sf[9] = n\n", - " sf[10] = k\n", - " sf[11] = 1 - 1/2*y\n", - " sf[12] = 1/2*y\n", - " \n", - " for i in range(0,13):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def hb(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " x1 = x[0];\n", - " y = x[1];\n", - " z = x[2];\n", - " a = x[3];\n", - " k = x[4];\n", - " c = x[5];\n", - " f = x[6];\n", - " t = x[7]; \n", - " Q1 = x[8]; \n", - " Q2 = x[9]; \n", - " \n", - " sf[0] = 1 - a\n", - " sf[1] = a + (-a)*k\n", - " sf[2] = a*k\n", - " sf[3] = 1 + Q1 - x1\n", - " sf[4] = -Q1 + x1\n", - " sf[5] = 1 - f + Q2 - t - x1 - y + (-f)*Q2 + (-Q2)*t + f*x1 + t*x1 + (-Q2)*y + x1*y\n", - " sf[6] = -Q2 + x1 + f*Q2 + Q2*t + (-f)*x1 + (-t)*x1 + Q2*y + (-x1)*y\n", - " sf[7] = y\n", - " sf[8] = f\n", - " sf[9] = t\n", - " sf[10] = c\n", - " sf[11] = 1 - c - Q2 - x1 - z - 3/2*Q1 + f*Q2 + Q2 *t + c*x1 + Q2*y + x1*z\n", - " sf[12] = Q2 + x1 + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x1 + (-Q2)*y + (-x1)*z\n", - " sf[13] = z\n", - " sf[14] = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a\n", - " sf[15] = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a\n", - " sf[16] = 1 - t\n", - " sf[17] = t\n", - " \n", - " for i in range(0,18):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def liq(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " wo = x[0];\n", - " sl = x[1];\n", - " fo = x[2];\n", - " fa = x[3];\n", - " jd = x[4];\n", - " hm = x[5];\n", - " ek = x[6];\n", - " ti = x[7]; \n", - " kj = x[8]; \n", - " yct = x[9]; \n", - " h2o = x[10]; \n", - " \n", - " sf[0] = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3*ek - 3*fa - 3*fo - 3*hm - 3*jd - 3*kj - 3*sl - 3*ti - 3*wo - 3*h2o)\n", - " sf[1] = sl + 3/4*yct*sl + (-yct)\n", - " sf[2] = wo + 3/4*yct*wo + (-yct)\n", - " sf[3] = jd + 3/4*yct*jd\n", - " sf[4] = hm + 3/4*yct*hm\n", - " sf[5] = ek + 3/4*yct*ek\n", - " sf[6] = ti + 3/4*yct*ti\n", - " sf[7] = kj + 3/4*yct*kj\n", - " sf[8] = yct\n", - " sf[9] = fo + fa + 3/4*yct*(fo + fa)\n", - " sf[10] = 1 - h2o + (-3/4*yct)*h2o\n", - " sf[11] = 4*fo\n", - " sf[12] = 4*fa\n", - " sf[13] = wo\n", - " sf[14] = sl\n", - " sf[15] = 4*fo + 4*fa + sl + wo\n", - " sf[16] = h2o\n", - " sf[17] = 1 - h2o\n", - " \n", - " \n", - " for i in range(0,18):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "def fl(x):\n", - " \n", - " sf_ok = 1;\n", - "\n", - " wo = x[0];\n", - " sl = x[1];\n", - " fo = x[2];\n", - " fa = x[3];\n", - " jd = x[4];\n", - " hm = x[5];\n", - " ek = x[6];\n", - " ti = x[7]; \n", - " kj = x[8]; \n", - " h2o = x[9]; \n", - " \n", - " sf[0] = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o\n", - " sf[1] = sl\n", - " sf[2] = wo\n", - " sf[3] = fo\n", - " sf[4] = fa\n", - " sf[5] = jd\n", - " sf[6] = hm\n", - " sf[7] = ek\n", - " sf[8] = ti\n", - " sf[9] = kj\n", - " sf[10] = h2o\n", - " sf[11] = 1 - h2o\n", - " \n", - " for i in range(0,12):\n", - " if sf[i] <= 1e-8:\n", - " sf_ok = 0;\n", - " \n", - " return(sf_ok)\n", - "\n", - "# bounds and infos\n", - "def spn_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 7;\n", - " stp = 0.199;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [-1,1],\n", - " [-1,1],\n", - " [-1,1]];\n", - "\n", - " return (d,stp,range_,sf)\n", - "\n", - "def fl_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 11;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ilm_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.0499;\n", - " range_ = [[0,1],\n", - " [-1,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def g_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def bi_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.124;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def mu_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 5;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,0.25]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ol_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.];\n", - " d = 3;\n", - " stp = 0.098;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def pl4T_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.0249;\n", - " range_ = [[0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def ep_ini(eps):\n", - " sf = [0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.049;\n", - " range_ = [[0,1],\n", - " [0,0.5]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def cd_ini(eps):\n", - " sf = [0.,0.,0.,0.];\n", - " d = 2;\n", - " stp = 0.098;\n", - " range_ = [[0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def opx_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 8;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,2],\n", - " [0,1],\n", - " [-1,1],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def liq_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 11;\n", - " stp = 0.198;\n", - " range_ = [[0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1],\n", - " [0,0.2],\n", - " [0,0.2],\n", - " [0,0.2],\n", - " [0,1],\n", - " [0,1],\n", - " [0,1]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def cpx_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 9;\n", - " stp = 0.249;\n", - " range_ = [[0,1],\n", - " [0,2],\n", - " [0,1],\n", - " [0,1],\n", - " [-0,5,0.5],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,1.0]];\n", - " \n", - " return (d,stp,range_,sf)\n", - "\n", - "def hb_ini(eps):\n", - " sf = [0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.];\n", - " d = 10;\n", - " stp = 0.249;\n", - " range_ = [[0,.75],\n", - " [0,.75],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [0,.75],\n", - " [0,0.25],\n", - " [0,0.25],\n", - " [-0.5,0.5],\n", - " [-0.5,0.5]];\n", - "\n", - " return (d,stp,range_,sf)\n" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "metadata": { - "code_folding": [] - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "number of subdivisions: [0, 11, 11, 11]\n" - ] - } - ], - "source": [ - "# choose you solution model here\n", - "ss = \"ol\"\n", - "\n", - "# you should have the need to change the following section\n", - "ini_name = ss+'_ini'+'(shift)';\n", - "run_name = ss+'(x)';\n", - "out_name = 'MAGEMin_'+ss+\"_PC.txt\"\n", - "shift = 0.001;\n", - "\n", - "# d,stp,range_,sf = hb_ini(shift)\n", - "d,stp,range_,sf = eval(ini_name)\n", - "\n", - "# generalized nested loop\n", - "xeos_list = [];\n", - "min_val = 0;\n", - "ip = [min_val]*(d+1);\n", - "nstep = [min_val]*(d+1);\n", - "min_arr = [min_val]*(d+1);\n", - "max_arr = [min_val]*(d+1);\n", - "\n", - "for i in range(0,d):\n", - " nstep[i+1] = int((range_[i][1] -range_[i][0])/stp)+1;\n", - " min_arr[i+1] = range_[i][0];\n", - " max_arr[i+1] = nstep[i+1];\n", - "\n", - "print(\"number of subdivisions:\",nstep) \n", - " \n", - "xeos_list = [];\n", - "p = d\n", - "while ip[0] == min_val:\n", - " \n", - " x = np.array(ip[1:d+1], dtype=np.float32)*stp+shift\n", - " x += np.array(min_arr[1:d+1], dtype=np.float32)\n", - " sf_ok = eval(run_name)\n", - "\n", - " if sf_ok == 1:\n", - " xeos_list.append(x)\n", - "\n", - " ip[p] += 1;\n", - " while ip[p] == max_arr[p]:\n", - " ip[p] = min_val;\n", - " p -= 1;\n", - " ip[p] += 1;\n", - " if (ip[p] != nstep[p]):\n", - " p = d" - ] - }, - { - "cell_type": "code", - "execution_count": 8, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "struct ss_pc ig_ol_pc_xeos[220] = {\n", - "{{0.099000,0.001000,0.001000}},\n", - "{{0.099000,0.099000,0.001000}},\n", - 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"execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "celltoolbar": "Tags", - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.9" - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - "delete_cmd_prefix": "del ", - "library": "var_list.py", - "varRefreshCmd": "print(var_dic_list())" - }, - "r": { - "delete_cmd_postfix": ") ", - "delete_cmd_prefix": "rm(", - "library": "var_list.r", - "varRefreshCmd": "cat(var_dic_list()) " - } - }, - "types_to_exclude": [ - "module", - "function", - "builtin_function_or_method", - "instance", - "_Feature" - ], - "window_display": false - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/python/input_database_TC/cpxwing-CALIB-NewForm.txt b/python/input_database_TC/cpxwing-CALIB-NewForm.txt deleted file mode 100755 index 36d7bdc9..00000000 --- a/python/input_database_TC/cpxwing-CALIB-NewForm.txt +++ /dev/null @@ -1,802 +0,0 @@ -# - ==================================================================== - Cpxwing anhydrous phases dev - ==================================================================== -# -# - ================================================================= - garnet: CFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Ca Al Cr Fe3 Mg Ti - py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 - alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 - gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 - andr Ca3Fe2Si3O12 0 0 3 0 0 2 0 0 - knom Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 - tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 - - x -> xFeM1/(xFeM1 + xMgM1) - c -> xCaM1 - f -> xFe3M2 - cr -> xCrM2 - t -> xTiM2 - -------------------------------------------------- -# - - starting guesses - x(g) = 0.30000 - c(g) = 0.20000 - f(g) = 0.010000 - cr(g) = 0.010000 - t(g) = 0.0010000 - - site fractions - xMgM1 = 1 - c - x + c*x - xFeM1 = x + (-c)*x - xCaM1 = c - xAlM2 = 1 - cr - f - 2t - xCrM2 = cr - xFe3M2 = f - xMgM2 = t - xTiM2 = t - - proportions - py = 1 - c - cr - x - 4t + c*x - alm = x + (-c)*x - gr = c - f - andr = f - knom = cr - tig = 4t - - ideal mixing activities - py = xMgM1**3*xAlM2**2 - alm = xFeM1**3*xAlM2**2 - gr = xCaM1**3*xAlM2**2 - andr = xCaM1**3*xFe3M2**2 - knom = xMgM1**3*xCrM2**2 - tig = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2) - - non-ideality by van laar - W(py,alm) = 4 + 0.1*P - W(py,gr) = 45.4 - 0.01*T + 0.04*P - W(py,andr) = 107 - 0.01*T - 0.036*P - W(py,knom) = 2 - W(py,tig) = 0 - W(alm,gr) = 17 - 0.01*T + 0.1*P - W(alm,andr) = 65 - 0.01*T + 0.039*P - W(alm,knom) = 6 + 0.01*P - W(alm,tig) = 0 - W(gr,andr) = 2 - W(gr,knom) = 1 - 0.01*T + 0.18*P - W(gr,tig) = 0 - W(andr,knom) = 63 - 0.01*T + 0.1*P - W(andr,tig) = 0 - W(knom,tig) = 0 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.5 - v(andr) = 2.5 - v(knom) = 1 - v(tig) = 1 - - "make" end-members - knom = knor + 18.2 (mod) - tig = py + 1/2 per + 1/2 ru - 1/2 cor + 46.7 - 0.0173*T (make) - -# - ================================================= - ------------------------------------------------- - Cpxwing: NCKFMASTOCr. Don't fiddle with the numbers, you'll BREAK cpxwing. - - coded by axe attack on 10 March 2022 - - M1m M1a M2c M2n T - Mg Fe Fe3 Al Cr Ti Mg Fe Fe3 Al Cr Ti Mg Fe Ca Na K Mg Fe Ca Na K Si Al - di 1/2 0 0 0 0 0 1/2 0 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 2 0 - cfs 0 1/2 0 0 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 2 0 - cen 1/2 0 0 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 2 0 - cts 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 1/2 0 0 1 1 - jd 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 1/2 0 2 0 - acm 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 2 0 - crdi 0 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 1/2 0 0 0 0 1/2 0 0 1 1 - cbuf 1/4 0 0 0 0 1/4 1/4 0 0 0 0 1/4 0 0 1/2 0 0 0 0 1/2 0 0 1 1 - kjd 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 0 0 1/2 0 0 0 0 1/2 2 0 - om 1/2 0 0 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 0 1/2 0 2 0 - mfm 0 1/2 0 0 0 0 1/2 0 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 2 0 - ifm 1/2 0 0 0 0 0 1/2 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 2 0 - jac 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 2 0 - dts 1/2 0 0 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 1/2 0 0 3/2 1/2 - - x -> (xFeM1a + xFeM1m + xFeM2c + xFeM2n)/(xFeM1a + xFeM1m + xFeM2c + xFeM2n + xMgM1a + xMgM1m + xMgM2c + xMgM2n) - y -> 2*xAlT - o -> (xFeM2c + xFeM2n + xMgM2c + xMgM2n)/2 - n -> (xNaM2c + xNaM2n)/2 - f -> (xFe3M1a + xFe3M1m)/2 - cr -> (xCrM1a + xCrM1m)/2 - t -> (xTiM1a + xTiM1m)/2 - k -> (xKM2c + xKM2n)/2 - Qf -> (xFe3M1a - xFe3M1m)/2 - Qca -> (xCaM2c - xCaM2n)/2 - Qfm -> (xFeM1a + xFeM1m - xFeM2c - xFeM2n)/2 - Qf1 -> (-xFeM1a + xFeM1m)/2 - Qa -> (xAlM1a - xAlM1m)/2 - - ------------------------------------------------- -# - - starting guesses - x(cpxw) = 0.15009 - y(cpxw) = 0.12580 - o(cpxw) = 0.30120 - n(cpxw) = 0.075890 - f(cpxw) = 0.017400 - cr(cpxw) = 0.014600 - t(cpxw) = 0.014400 - k(cpxw) = 0.0090000 - Qf(cpxw) = 0.0037000 range -1 <> 1 order variable - Qca(cpxw) = 0.064000 range -1 <> 1 order variable - Qfm(cpxw) = 0.071500 range -1 <> 1 order variable - Qf1(cpxw) = -0.14280 range -1 <> 1 order variable - Qa(cpxw) = 0.0041000 range -1 <> 1 order variable - - site fractions - xMgM1m = 1 - 1/2*Qfm - 1/2*x - k - n + Qa + Qf - Qf1 + t - y + 1/2*k*x + 1/2*n*x + (-1/2*o)*x + (-1/2*t)*x + 1/2*x*y - xFeM1m = 1/2*Qfm + 1/2*x + Qf1 + (-1/2*k)*x + (-1/2*n)*x + 1/2*o*x + 1/2*t*x + (-1/2*x)*y - xFe3M1m = f - Qf - xAlM1m = -cr - f + k + n - Qa + y - 2t - xCrM1m = cr - xTiM1m = t - xMgM1a = 1 - 1/2*Qfm - 1/2*x - k - n - Qa - Qf + Qf1 + t - y + 1/2*k*x + 1/2*n*x + (-1/2*o)*x + (-1/2*t)*x + 1/2*x*y - xFeM1a = 1/2*Qfm + 1/2*x - Qf1 + (-1/2*k)*x + (-1/2*n)*x + 1/2*o*x + 1/2*t*x + (-1/2*x)*y - xFe3M1a = f + Qf - xAlM1a = -cr - f + k + n + Qa + y - 2t - xCrM1a = cr - xTiM1a = t - xMgM2c = 1/2*Qfm - 1/2*x + o + 1/2*k*x + 1/2*n*x + (-1/2*o)*x + (-1/2*t)*x + 1/2*x*y - xFeM2c = -1/2*Qfm + 1/2*x + (-1/2*k)*x + (-1/2*n)*x + 1/2*o*x + 1/2*t*x + (-1/2*x)*y - xCaM2c = 1 - k - n - o + Qca - xNaM2c = n - Qca - xKM2c = k - xMgM2n = 1/2*Qfm - 1/2*x + o + 1/2*k*x + 1/2*n*x + (-1/2*o)*x + (-1/2*t)*x + 1/2*x*y - xFeM2n = -1/2*Qfm + 1/2*x + (-1/2*k)*x + (-1/2*n)*x + 1/2*o*x + 1/2*t*x + (-1/2*x)*y - xCaM2n = 1 - k - n - o - Qca - xNaM2n = n + Qca - xKM2n = k - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - di = 1 - k - n - o - Qa - Qf - y - 2Qf1 - cfs = 1/2*Qfm + 1/2*x - Qf1 + (-1/2*k)*x + (-1/2*n)*x + 1/2*o*x + 1/2*t*x + (-1/2*x)*y - cen = 1/2*Qfm - 1/2*x + o + 1/2*k*x + 1/2*n*x + (-1/2*o)*x + (-1/2*t)*x + 1/2*x*y - cts = -cr - Qa + Qca - Qf + y - 2t - jd = -f + n - Qca - Qf - acm = f - Qf - crdi = cr - cbuf = 2t - kjd = k - om = 2Qca - mfm = 2Qf1 - ifm = Qf1 - Qfm - jac = 2Qf - dts = 2Qa - 2Qca + 2Qf - - ideal mixing activities - di = xMgM1m**(1/2)*xMgM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2)*xSiT**(1/2) - cfs = xFeM1m**(1/2)*xFeM1a**(1/2)*xFeM2c**(1/2)*xFeM2n**(1/2)*xSiT**(1/2) - cen = xMgM1m**(1/2)*xMgM1a**(1/2)*xMgM2c**(1/2)*xMgM2n**(1/2)*xSiT**(1/2) - cts = 1.4142*xAlM1m**(1/2)*xAlM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2)*xSiT**(1/4)*xAlT**(1/4) - jd = xAlM1m**(1/2)*xAlM1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2)*xSiT**(1/2) - acm = xFe3M1m**(1/2)*xFe3M1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2)*xSiT**(1/2) - crdi = 1.4142*xCrM1m**(1/2)*xCrM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2)*xSiT**(1/4)*xAlT**(1/4) - cbuf = 2.8284*xMgM1m**(1/4)*xTiM1m**(1/4)*xMgM1a**(1/4)*xTiM1a**(1/4)*xCaM2c**(1/2)*xCaM2n**(1/2)*xSiT**(1/4)*xAlT**(1/4) - kjd = xAlM1m**(1/2)*xAlM1a**(1/2)*xKM2c**(1/2)*xKM2n**(1/2)*xSiT**(1/2) - om = xMgM1m**(1/2)*xAlM1a**(1/2)*xCaM2c**(1/2)*xNaM2n**(1/2)*xSiT**(1/2) - mfm = xFeM1m**(1/2)*xMgM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2)*xSiT**(1/2) - ifm = xMgM1m**(1/2)*xMgM1a**(1/2)*xFeM2c**(1/2)*xFeM2n**(1/2)*xSiT**(1/2) - jac = xAlM1m**(1/2)*xFe3M1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2)*xSiT**(1/2) - dts = 1.3247*xMgM1m**(1/2)*xAlM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2)*xSiT**(3/8)*xAlT**(1/8) - - non-ideality by van laar - W(di,cfs) = 22.4462 - W(di,cen) = 29 - W(di,cts) = 13 - W(di,jd) = 26 - W(di,acm) = 21 - W(di,crdi) = 8 - W(di,cbuf) = 8 - W(di,kjd) = 26 - W(di,om) = 15.75 - W(di,mfm) = 2 - W(di,ifm) = 19.3462 - W(di,jac) = 24.65 - W(di,dts) = 5.5 - W(cfs,cen) = 8 - W(cfs,cts) = 25 - W(cfs,jd) = 45.1111 - W(cfs,acm) = 54.7675 - W(cfs,crdi) = 36.6667 - W(cfs,cbuf) = 17.3333 - W(cfs,kjd) = 31.1111 - W(cfs,om) = 30 - W(cfs,mfm) = 20.5 - W(cfs,ifm) = 5.2 - W(cfs,jac) = 30 - W(cfs,dts) = 25.5 - W(cen,cts) = 44 - W(cen,jd) = 58 - W(cen,acm) = 70.4154 - W(cen,crdi) = 55 - W(cen,cbuf) = 24 - W(cen,kjd) = 40 - W(cen,om) = 31.7 - W(cen,mfm) = 30.5923 - W(cen,ifm) = 5.2 - W(cen,jac) = 58.5 - W(cen,dts) = 33 - W(cts,jd) = -3 - W(cts,acm) = 1 - W(cts,crdi) = 4 - W(cts,cbuf) = 6 - W(cts,kjd) = 6 - W(cts,om) = 1.6 - W(cts,mfm) = 10.2 - W(cts,ifm) = 25 - W(cts,jac) = 10.6 - W(cts,dts) = 5.5 - W(jd,acm) = 5 - W(jd,crdi) = 3 - W(jd,cbuf) = 16 - W(jd,kjd) = 28 - W(jd,om) = 15.5 - W(jd,mfm) = 25.2 - W(jd,ifm) = 48.9111 - W(jd,jac) = 3 - W(jd,dts) = 6.5 - W(acm,crdi) = 0 - W(acm,cbuf) = 15 - W(acm,kjd) = 24 - W(acm,om) = 16.4 - W(acm,mfm) = 22.2 - W(acm,ifm) = 56.4975 - W(acm,jac) = 3 - W(acm,dts) = 16.5 - W(crdi,cbuf) = 6 - W(crdi,kjd) = 3 - W(crdi,om) = -3.5 - W(crdi,mfm) = -1 - W(crdi,ifm) = 36.6667 - W(crdi,jac) = 8 - W(crdi,dts) = 2 - W(cbuf,kjd) = 16 - W(cbuf,om) = -1.4 - W(cbuf,mfm) = 5.5 - W(cbuf,ifm) = 17.3333 - W(cbuf,jac) = 8.5 - W(cbuf,dts) = -1.2 - W(kjd,om) = 12.5 - W(kjd,mfm) = 13 - W(kjd,ifm) = 31.1111 - W(kjd,jac) = 10.2 - W(kjd,dts) = 5 - W(om,mfm) = 18.45 - W(om,ifm) = 29.8325 - W(om,jac) = 19.5 - W(om,dts) = -3.3 - W(mfm,ifm) = 22 - W(mfm,jac) = 24.55 - W(mfm,dts) = 8 - W(ifm,jac) = 31.5575 - W(ifm,dts) = 18.6 - W(jac,dts) = 10 - - v(di) = 1.3 - v(cfs) = 1 - v(cen) = 1 - v(cts) = 1.3 - v(jd) = 1.3 - v(acm) = 1.3 - v(crdi) = 1.3 - v(cbuf) = 1.3 - v(kjd) = 1.3 - v(om) = 1.3 - v(mfm) = 1.3 - v(ifm) = 1 - v(jac) = 1.3 - v(dts) = 1.3 - - "make" end-members - cfs = fs + 4.9 - 0.0042*T + 0.049*P - cen = en + 1.32 - 0.00074*T + 0.032*P - cts = e-cats - 5 - crdi = d-cats - jd + kos - 7 + 0.02*P - cbuf = - 1/2 cor + d-cats + 1/2 per + 1/2 ru - 16.2 - 0.0012*T - 0.005*P - kjd = - abh + e-san + jd + 11.7 + 0.6*P - om = 1/2 di + 1/2 jd - 3.8 + 0.001*T - mfm = di - 1/4 en + 1/4 fs + 2.73934 - 0.001622*T - 0.0181*P - ifm = 1/2 en + 1/2 fs - 5.72301 - 0.0002*T + 0.107626*P - jac = 1/2 acm + 1/2 jd - 5.4 + 0.001*T - dts = 1/2 di + 1/2 e-cats - 1.8 + 0.0005*T - -# - ================================================= - ------------------------------------------------- - opx - - coded by axe attack on 13 December 2021 - - M1 M2 T - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al - en 1 0 0 0 0 0 1 0 0 0 2 0 - fs 0 1 0 0 0 0 0 1 0 0 2 0 - fm 1 0 0 0 0 0 0 1 0 0 2 0 - odi 1 0 0 0 0 0 0 0 1 0 2 0 - mgts 0 0 1 0 0 0 1 0 0 0 1 1 - occr 0 0 0 0 1 0 0 0 1 0 1 1 - octi 1/2 0 0 0 0 1/2 0 0 1 0 1 1 - oacm 0 0 0 1 0 0 0 0 0 1 2 0 - ojd 0 0 1 0 0 0 0 0 0 1 2 0 - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2*xAlT - c -> xCaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - f -> xFe3M1 - t -> xTiM1 - cr -> xCrM1 - j -> xNaM2 - - ------------------------------------------------- -# - - starting guesses - x(opx) = 0.20000 - y(opx) = 0.10000 - c(opx) = 0.050000 - Q(opx) = 0.030000 range -1 <> 1 order variable - f(opx) = 0.010000 - t(opx) = 0.020000 - cr(opx) = 0.0010000 - j(opx) = 0.010000 - - site fractions - xMgM1 = 1 - j - Q + t - x - y + j*Q + (-Q)*t + j*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -cr - f + j + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = 1 - c - j + Q - x + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - xFeM2 = -Q + x + j*Q + (-Q)*t + (-c)*x + (-j)*x + Q*y - xCaM2 = c - xNaM2 = j - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - en = 1 - c + cr - j + Q - x - y + 2t + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - fs = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - fm = -2Q + 2j*Q + (-2Q)*t + (-c)*x + (-t)*x + 2Q*y + x*y - odi = c - cr - 2t - mgts = -cr + y - 2t - occr = cr - octi = 2t - oacm = f - ojd = -f + j - - ideal mixing activities - en = xMgM1*xMgM2*xSiT**(1/2) - fs = xFeM1*xFeM2*xSiT**(1/2) - fm = xMgM1*xFeM2*xSiT**(1/2) - odi = xMgM1*xCaM2*xSiT**(1/2) - mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - occr = 1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - octi = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4) - oacm = xFe3M1*xNaM2*xSiT**(1/2) - ojd = xAlM1*xNaM2*xSiT**(1/2) - - non-ideality by van laar - W(en,fs) = 5 - W(en,fm) = 3 - W(en,odi) = 28 - W(en,mgts) = 11.5 - W(en,occr) = 45 - W(en,octi) = 26 - W(en,oacm) = 79.4154 - W(en,ojd) = 45 - W(fs,fm) = 3 - W(fs,odi) = 24 - W(fs,mgts) = 8 - W(fs,occr) = 30 - W(fs,octi) = 19.3333 - W(fs,oacm) = 62.212 - W(fs,ojd) = 30 - W(fm,odi) = 22.2 - W(fm,mgts) = 8 - W(fm,occr) = 30 - W(fm,octi) = 19.3333 - W(fm,oacm) = 63.942 - W(fm,ojd) = 30 - W(odi,mgts) = 50 - W(odi,occr) = 8 - W(odi,octi) = 8 - W(odi,oacm) = 21 - W(odi,ojd) = 33 - W(mgts,occr) = 52.227 - W(mgts,octi) = 45 - W(mgts,oacm) = 40 - W(mgts,ojd) = 29 - W(occr,octi) = 6 - W(occr,oacm) = 0 - W(occr,ojd) = 3 - W(octi,oacm) = 15 - W(octi,ojd) = 16 - W(oacm,ojd) = 5 - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(odi) = 1.3 - v(mgts) = 1 - v(occr) = 1.3 - v(octi) = 1.3 - v(oacm) = 1.3 - v(ojd) = 1.3 - - "make" end-members - fm = 1/2 en + 1/2 fs - 11 + 0.004*T + 0.0586*P - odi = di + 3.7 - occr = d-cats - jd + kos - 6 + 0.02*P - octi = - 1/2 cor + d-cats + 1/2 per + 1/2 ru - 11.2 - 0.0012*T - 0.005*P - oacm = acm + 5 - ojd = jd + 3 - -# - ================================================================= - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol) = 0.10000 - c(ol) = 0.0020000 - Q(ol) = 0.010000 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c*x - xFeM2 = Q + x + (-c)*x - xCaM2 = c - - proportions - mont = c - fa = -Q + x - fo = 1 - c - Q - x + c*x - cfm = 2Q + (-c)*x - - ideal mixing activities - mont = xMgM1*xCaM2 - fa = xFeM1*xFeM2 - fo = xMgM1*xMgM2 - cfm = xMgM1*xFeM2 - - non-ideality by symmetric formalism - W(mont,fa) = 24 - W(mont,fo) = 38 - W(mont,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - qndm Mg2TiO4 1 0 0 0 1 0 0 0 0 1 - qandilite - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(spn) = 0.10000 - y(spn) = 0.050000 - c(spn) = 0.050000 - t(spn) = 0.050000 - Q1(spn) = 0.20000 range -1 <> 1 order variable - Q2(spn) = 0.20000 range -1 <> 1 order variable - Q3(spn) = 0.20000 range -1 <> 1 order variable - - site fractions - xMgT = 1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x - xFeT = 1/3*x + 2/3*Q2 + 1/3*t*x - xAlT = 2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y - xFe3T = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xMgM = 1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x - xFeM = -1/3*Q2 + 1/3*x + 1/3*t*x - xAlM = 2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y - xFe3M = -1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xCrM = c - xTiM = 1/2*t - - proportions - nsp = 1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x - isp = 2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x - nhc = 1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y - ihc = -2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y - nmt = 1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y - imt = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - pcr = c - qndm = t - - ideal mixing activities - nsp = xMgT*xAlM - isp = 2*xAlT*xMgM**(1/2)*xAlM**(1/2) - nhc = xFeT*xAlM - ihc = 2*xAlT*xFeM**(1/2)*xAlM**(1/2) - nmt = xFeT*xFe3M - imt = 2*xFe3T*xFeM**(1/2)*xFe3M**(1/2) - pcr = xMgT*xCrM - qndm = 2*xMgT*xMgM**(1/2)*xTiM**(1/2) - - non-ideality by symmetric formalism - W(nsp,isp) = -8.2 - W(nsp,nhc) = 3.5 - W(nsp,ihc) = -13 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.1 - W(nsp,pcr) = -5 - W(nsp,qndm) = 22.5 - W(isp,nhc) = 4.4 - W(isp,ihc) = -6 - W(isp,nmt) = 36.8 - W(isp,imt) = 20 - W(isp,pcr) = 14 - W(isp,qndm) = 21.5 - W(nhc,ihc) = -8.2 - W(nhc,nmt) = 18.1 - W(nhc,imt) = 49 - W(nhc,pcr) = -19 - W(nhc,qndm) = 35.1 - W(ihc,nmt) = -4 - W(ihc,imt) = 7.6 - W(ihc,pcr) = -11 - W(ihc,qndm) = 9 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 11.9 - W(nmt,qndm) = 62.2 - W(imt,pcr) = -6.4 - W(imt,qndm) = 24.3 - W(pcr,qndm) = 60 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.6 - 0.005763*T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763*T (od) - nmt = e-mt + 0 + 0.005763*T (od) - imt = e-mt + 0.3 (od) - pcr = picr - qndm = qnd - 30 - -# ----------------------------------------------------- - Holland, Green & Powell, submitted - - - 4Tplag feldspar - - A TB - Na Ca K Al Si - ab 1 0 0 1 3 - san 0 0 1 1 3 - an 0 1 0 2 2 - - ca -> xCaA - - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl) = 0.80000 - k(pl) = 0.030000 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - - Low-albite solid solution, for modelling the peristerite gap in - metabasites - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - - A - NaSi CaAl - ab NaAlSi3O8 1 0 - an CaAl2Si2O8 0 1 - - ca -> xCaA - - ------------------------------------------------- -# - - starting guesses - ca(abc) = 0.0010000 - - site fractions - xNaA = 1 - ca - xCaA = ca - - proportions - abm = 1 - ca - anm = ca - - ideal mixing activities - abm = xNaA - anm = xCaA - - non-ideality by van laar - W(abm,anm) = 3.4 - - v(abm) = 0.64 - v(anm) = 1 - - "make" end-members - abm = e-ab - 1.746 + 0.002*T (mod) - anm = e-an + 10 (mod) - -# - ------------------------------------------------- - ilmenite - Full disorder new model TJBH 2019 - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm) = 0.99000 - m(ilm) = 0.20000 - Q(ilm) = 0.40000 order variable - Qt(ilm) = 0.40000 order variable - - site fractions - xFeA = 1/2*i + 1/2*Q + (-1/2*i)*m - xTiA = 1/2*i - 1/2*Qt - xFe3A = 1 - i - xMgA = -1/2*Q + 1/2*Qt + 1/2*i*m - xFeB = 1/2*i - 1/2*Q + (-1/2*i)*m - xTiB = 1/2*i + 1/2*Qt - xFe3B = 1 - i - xMgB = 1/2*Q - 1/2*Qt + 1/2*i*m - - proportions - oilm = Q - dilm = i - Q + (-i)*m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i*m - - ideal mixing activities - oilm = xFeA**(1/2)*xTiB**(1/2) - dilm = 2*xFeA**(1/4)*xTiA**(1/4)*xFeB**(1/4)*xTiB**(1/4) - hm = xFe3A**(1/2)*xFe3B**(1/2) - ogk = xMgA**(1/2)*xTiB**(1/2) - dgk = 2*xTiA**(1/4)*xMgA**(1/4)*xTiB**(1/4)*xMgB**(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - diff --git a/python/input_database_TC/igG23_H18w_MAGEMin_descriptions.txt b/python/input_database_TC/igG23_H18w_MAGEMin_descriptions.txt deleted file mode 100755 index c6edd9bb..00000000 --- a/python/input_database_TC/igG23_H18w_MAGEMin_descriptions.txt +++ /dev/null @@ -1,1491 +0,0 @@ -# - ==================================================================== - -X-eos for calculating diagrams for - -Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O -Corrections to recently published thermodynamic models for silicate melt. -Journal of Petrology, in prep. - -X-eos current 20-04-2023 - -This file last edited 20-04-2023 (ecrg) - - -Solution phases in this file: - -Wet silicate melt liq_G23Hw After Holland et al (2018) -Aqueous fluid fl_G23H Modified after Holland et al (2018), -accompanies liq_G23Hw -Feldspar (ternary) fsp_H21 Holland et al (2021) (was pl4tr) -Spinel (spinel, magnetite, spn_T21 Tomlinson & Holland (2021) -Cr-spinel) -Garnet g_G23 This work, after Holland et al (2018) -Olivine ol_H18 Holland et al (2018) -Orthopyroxene opx_G23 This work, after Holland (2018) -Clinopyroxene cpx_G23 This work, after Holland (2018) -(augite, pigeonite) -Ilmenite ilm_W23 Weller et al, in prep -(ilmenite, hematite) -Clinoamphibole (e.g. hb_G16 Green et al (2016) -hornblende, actinolite) -Biotite bi_G23 This work, after White et al (2014) -Epidote ep_H11 Holland & Powell (2011) -Cordierite cd_H18 Holland et al (2018) - - ------- - -Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O -Corrections to recently published thermodynamic models for silicate melt. -Journal of Petrology, in prep. - -Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & -Palin, RM (2016). Activity-composition relations for the calculation of partial -melting equilibria in metabasic rocks. Journal of Metamorphic Geology, 34, 845-869. -doi: 10.1111/jmg.12211 - -Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model for feldspars in -KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral equilibrium calculations. -Journal of Metamorphic Geology, 1-14. doi: 10.1111/jmg.12639 - -Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites through to -granites: a simple thermodynamic model in the system KNCFMASHTOCr. -Journal of Petrology, 59, 881-900. doi: 10.1093/petrology/egy048 - -Holland, TJB & Powell, R (2011). An improved and extended internally consistent -thermodynamic dataset for phases of petrological interest, involving a new equation -of state for solids. Journal of Metamorphic Geology, 29, 333-383. -doi: 10.1111/j.1525-1314.2010.00923.x - -Tomlinson, EL & Holland, TJB (2021). A thermodynamic model for the subsolidus -evolution and melting of peridotite. Journal of Petrology, egab012, 1-23. -doi: 10.1093/petrology/egab012 - -Weller et al, in prep. - -White, RW, Powell, R, Holland, TJB, Johnson, TE & Green, ECR (2014). New mineral -activity-composition relations for thermodynamic calculations in metapelitic systems. -Journal of Metamorphic Geology, 32, 261-286. doi: 10.1111/jmg.12071 - - ==================================================================== -# -# - ================================================================= - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - This is an updated calibration of the H2O-bearing "wet" silicate melt x-eos - in Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites through - to granites: a simple thermodynamic model in the system KNCFMASHTOCr. - Journal of Petrology 59, 881-900. - - Mixing Made from dataset Formula - unit end-members - q4L 4 qL 4(SiO2) - slL silL Al2SiO5 - wo1L woL CaSiO3 - fo2L 2 foL Mg4Si2O8 - fa2L 2 faL Fe4Si2O8 - jdL abL - qL NaAlSi2O6 - hmL 1/2 hemL 1/2(Fe2O3) - ekL 1/2 eskL 1/2(Cr2O3) - tiL ruL TiO2 - kjL kspL - qL KAlSi2O6 - ctL woL + silL - qL CaAl2SiO6 - h2o1L h2oL H2O - - The composition variables are: - - wo -> (p(woL) + yct)/(1 + Q) - sl -> (p(sl1L) + yct)/(1 + Q) - fo -> p(fo2L)/(1 + Q) - fa -> p(fa2L)/(1 + Q) - jd -> p(neL)/(1 + Q) - hm -> p(hmL)/(1 + Q) - ek -> p(ekL)/(1 + Q) - ti -> p(tiL)/(1 + Q) - kj -> p(kjL)/(1 + Q) - h2o -> p(h2o1L)/(1 + Q) - - with p(z) the proportion of mixing unit z, and using Q = 3/4 yctL - where yct = p(ctL). - -------------------------------------------------------------------- -# - - starting guesses - wo(liq_G23Hw) = 0.20000 range 0 <> 1 - sl(liq_G23Hw) = 0.20000 range 0 <> 1 - fo(liq_G23Hw) = 0.10000 range 0 <> 1 - fa(liq_G23Hw) = 0.10000 range 0 <> 1 - jd(liq_G23Hw) = 0.050000 range 0 <> 1 - hm(liq_G23Hw) = 0.0010000 range 0 <> 0.5 - ek(liq_G23Hw) = 0.0010000 range 0 <> 0.5 - ti(liq_G23Hw) = 0.0010000 range 0 <> 0.5 - kj(liq_G23Hw) = 0.0010000 range 0 <> 1 - yct(liq_G23Hw) = 0.0010000 range 0 <> 1 order variable - h2o(liq_G23Hw) = 0.0010000 range 0 <> 0.75 - - site fractions - pq = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3ek - 3fa - 3fo - 3hm - 3jd - 3kj - 3sl - 3ti - 3wo - 3h2o) - psl = sl + 3/4*yct*sl + (-yct) - pwo = wo + 3/4*yct*wo + (-yct) - pjd = jd + 3/4*yct*jd - phm = hm + 3/4*yct*hm - pek = ek + 3/4*yct*ek - pti = ti + 3/4*yct*ti - pkj = kj + 3/4*yct*kj - pct = yct - pol = fo + fa + 3/4*yct*(fo + fa) - sumT = 1 - h2o + (-3/4*yct)*h2o - mgM = 4fo*(1 + 3/4*yct) - feM = 4fa*(1 + 3/4*yct) - CaM = wo*(1 + 3/4*yct) + (-yct) - AlM = sl*(1 + 3/4*yct) + (-yct) - sumM = (4fo + 4fa + sl + wo)*(1 + 3/4*yct) + (-2yct) - xh = h2o*(1 + 3/4*yct) - xv = 1 - h2o + (-3/4*yct)*h2o - - proportions - q4L = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3ek - 3fa - 3fo - 3hm - 3jd - 3kj - 3sl - 3ti - 3wo - 3h2o) - slL = sl + 3/4*yct*sl + (-yct) - wo1L = wo + 3/4*yct*wo + (-yct) - fo2L = fo + 3/4*yct*fo - fa2L = fa + 3/4*yct*fa - jdL = jd + 3/4*yct*jd - hmL = hm + 3/4*yct*hm - ekL = ek + 3/4*yct*ek - tiL = ti + 3/4*yct*ti - kjL = kj + 3/4*yct*kj - ctL = yct - h2o1L = h2o + 3/4*yct*h2o - - ideal mixing activities - q4L = xv**2*sumT**-1*pq - slL = xv**2*sumT**-1*psl*AlM*sumM**-1 - wo1L = xv**2*sumT**-1*pwo*CaM*sumM**-1 - fo2L = xv**2*sumT**-1*pol*mgM**4*sumM**-4 - fa2L = xv**2*sumT**-1*pol*feM**4*sumM**-4 - jdL = xv**2*sumT**-1*pjd - hmL = xv**2*sumT**-1*phm - ekL = xv**2*sumT**-1*pek - tiL = xv**2*sumT**-1*pti - kjL = xv**2*sumT**-1*pkj - ctL = xv**2*sumT**-1*pct - h2o1L = xh**2 - - non-ideality by van laar - W(q4L,slL) = 9.2 - 0.08*P - W(q4L,wo1L) = -10.3 - W(q4L,fo2L) = -47.6 - 4.31*P - W(q4L,fa2L) = -13.1 - 0.53*P - W(q4L,jdL) = -15.5 - 0.11*P - W(q4L,hmL) = 20 - W(q4L,ekL) = 0 - W(q4L,tiL) = 24.1 - W(q4L,kjL) = -20.1 - 0.05*P - W(q4L,ctL) = -14.2 + 0.03*P - W(q4L,h2o1L) = 18.7 - 0.71*P - W(slL,wo1L) = -28.5 + 0.83*P - W(slL,fo2L) = 1.2 + 0.1*P - W(slL,fa2L) = 2.5 - W(slL,jdL) = 18.8 + 0.04*P - W(slL,hmL) = -5 - W(slL,ekL) = 0 - W(slL,tiL) = 16.2 - 0.04*P - W(slL,kjL) = 6.9 + 0.1*P - W(slL,ctL) = 3.7 - W(slL,h2o1L) = 24.3 - 0.94*P - W(wo1L,fo2L) = 25.9 + 0.07*P - W(wo1L,fa2L) = 13.9 - W(wo1L,jdL) = 0.1 - 0.03*P - W(wo1L,hmL) = 0 - W(wo1L,ekL) = 0 - W(wo1L,tiL) = 17.9 - W(wo1L,kjL) = -0.5 + 0.1*P - W(wo1L,ctL) = 9.6 - 0.04*P - W(wo1L,h2o1L) = 53.2 - 1.1*P - W(fo2L,fa2L) = 17.9 + 0.03*P - W(fo2L,jdL) = 0.1 + 0.07*P - W(fo2L,hmL) = 0 - W(fo2L,ekL) = 0 - W(fo2L,tiL) = 9 - W(fo2L,kjL) = 3.8 + 0.07*P - W(fo2L,ctL) = -7.6 - W(fo2L,h2o1L) = 21 - 1.67*P - W(fa2L,jdL) = 8.3 - 0.04*P - W(fa2L,hmL) = -30 - W(fa2L,ekL) = 0 - W(fa2L,tiL) = -4.1 - W(fa2L,kjL) = 9.4 + 0.1*P - W(fa2L,ctL) = -6.1 - W(fa2L,h2o1L) = 20.9 - 1.6*P - W(jdL,hmL) = 9.8 + 0.01*P - W(jdL,ekL) = 0 - W(jdL,tiL) = 15.4 + 0.14*P - W(jdL,kjL) = -4.7 + 0.1*P - W(jdL,ctL) = 6.8 - W(jdL,h2o1L) = -10.1 - 0.06*P - W(hmL,ekL) = 0 - W(hmL,tiL) = 0 - W(hmL,kjL) = 8.9 + 0.1*P - W(hmL,ctL) = 0 - W(hmL,h2o1L) = 57.4 - 0.66*P - W(ekL,tiL) = 0 - W(ekL,kjL) = 0 - W(ekL,ctL) = 0 - W(ekL,h2o1L) = 30 - 0.66*P - W(tiL,kjL) = 9.6 + 0.04*P - W(tiL,ctL) = 0 - W(tiL,h2o1L) = 29.2 - 0.6*P - W(kjL,ctL) = -5.4 - W(kjL,h2o1L) = 2 + 0.06*P - W(ctL,h2o1L) = 8.9 - 0.03*P - - v(q4L) = 100 - v(slL) = 120 - v(wo1L) = 140 - v(fo2L) = 240 - v(fa2L) = 100 - v(jdL) = 120 - v(hmL) = 100 - v(ekL) = 100 - v(tiL) = 100 - v(kjL) = 100 - v(ctL) = 100 - v(h2o1L) = 65 - - "make" end-members - q4L = 4 qL + 1.3 - 0.033*P (mod) - slL = silL + 6.37 - 0.332*P (mod) - wo1L = woL + 0.62 - 0.127*P (mod) - fo2L = 2 foL + 7.72 - 0.155*P (mod) - fa2L = 2 faL + 13.86 - 0.053*P (mod) - jdL = abL - qL + 11.38 - 0.091*P (make) - hmL = 1/2 hemL + 3 - 0.039*P (mod) - ekL = 1/2 eskL + 25.17 + 0.244*P (mod) - tiL = ruL - 6.41 - 0.224*P (mod) - kjL = kspL - qL + 11.91 - 0.204*P (make) - ctL = woL + silL - qL - 106.74 + 0.055*T + 0.051*P (make) - h2o1L = h2oL + 3.59 - 0.0041*T + 0.00065*P (mod) - -# - ================================================================= - Aqueous fluid: KNCFMASTOCr - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted. - - W(x,H2O) and ?G^end-member parameters modified from: - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology 59, 881-900. - - All end-members except H2O mix together on one "site" as simple - molecular mixing units. H2O occupies a second mixing unit with - its entropic contribution doubled. - - Compositional variables simply represent the proportions of - corresponding mixing units. - - End-members other than H2O are constructed by modifying the - properties of "melt end-members". However the model does not allow - for complete solution between silicate melt and aqueous fluid. - -------------------------------------------------- -# - - starting guesses - wo(fl_G23H) = 0.0020000 range 0 <> 1 - sl(fl_G23H) = 0.0020000 range 0 <> 1 - fo(fl_G23H) = 0.0020000 range 0 <> 1 - fa(fl_G23H) = 0.0020000 range 0 <> 1 - jd(fl_G23H) = 0.0020000 range 0 <> 1 - hm(fl_G23H) = 0.0010000 range 0 <> 1 - ek(fl_G23H) = 0.0010000 range 0 <> 1 - ti(fl_G23H) = 0.0010000 range 0 <> 1 - kj(fl_G23H) = 0.0020000 range 0 <> 1 - h2o(fl_G23H) = 0.95000 range 0 <> 1 - - site fractions - pq = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o - psl = sl - pwo = wo - pfo = fo - pfa = fa - pjd = jd - phm = hm - pek = ek - pti = ti - pkj = kj - ph2o = h2o - fac = 1 - h2o - - proportions - qfL = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o - slfL = sl - wofL = wo - fofL = fo - fafL = fa - jdfL = jd - hmfL = hm - ekfL = ek - tifL = ti - kjfL = kj - H2O = h2o - - ideal mixing activities - qfL = fac*pq - slfL = fac*psl - wofL = fac*pwo - fofL = fac*pfo - fafL = fac*pfa - jdfL = fac*pjd - hmfL = fac*phm - ekfL = fac*pek - tifL = fac*pti - kjfL = fac*pkj - H2O = ph2o**2 - - non-ideality by symmetric formalism - W(qfL,slfL) = 0 - W(qfL,wofL) = 0 - W(qfL,fofL) = 0 - W(qfL,fafL) = 0 - W(qfL,jdfL) = 0 - W(qfL,hmfL) = 0 - W(qfL,ekfL) = 0 - W(qfL,tifL) = 0 - W(qfL,kjfL) = 0 - W(qfL,H2O) = 71.5 - 0.89*P - W(slfL,wofL) = 0 - W(slfL,fofL) = 0 - W(slfL,fafL) = 0 - W(slfL,jdfL) = 0 - W(slfL,hmfL) = 0 - W(slfL,ekfL) = 0 - W(slfL,tifL) = 0 - W(slfL,kjfL) = 0 - W(slfL,H2O) = 55.4 - 0.91*P - W(wofL,fofL) = 0 - W(wofL,fafL) = 0 - W(wofL,jdfL) = 0 - W(wofL,hmfL) = 0 - W(wofL,ekfL) = 0 - W(wofL,tifL) = 0 - W(wofL,kjfL) = 0 - W(wofL,H2O) = 83.7 - 0.61*P - W(fofL,fafL) = 0 - W(fofL,jdfL) = 0 - W(fofL,hmfL) = 0 - W(fofL,ekfL) = 0 - W(fofL,tifL) = 0 - W(fofL,kjfL) = 0 - W(fofL,H2O) = 82.9 - 1.26*P - W(fafL,jdfL) = 0 - W(fafL,hmfL) = 0 - W(fafL,ekfL) = 0 - W(fafL,tifL) = 0 - W(fafL,kjfL) = 0 - W(fafL,H2O) = 77.7 - 1.41*P - W(jdfL,hmfL) = 0 - W(jdfL,ekfL) = 0 - W(jdfL,tifL) = 0 - W(jdfL,kjfL) = 0 - W(jdfL,H2O) = 46.1 - 0.83*P - W(hmfL,ekfL) = 0 - W(hmfL,tifL) = 0 - W(hmfL,kjfL) = 0 - W(hmfL,H2O) = 73 - 0.66*P - W(ekfL,tifL) = 0 - W(ekfL,kjfL) = 0 - W(ekfL,H2O) = 73 - 0.66*P - W(tifL,kjfL) = 0 - W(tifL,H2O) = 75.9 - 0.66*P - W(kjfL,H2O) = 49.6 - 1.31*P - - "make" end-members - qfL = 4 qL + 2.65 - 0.071*P (make) - slfL = silL + 6.29 - 0.386*P (make) - wofL = woL - 0.2 - 0.161*P (make) - fofL = 2 foL + 7.56 - 0.125*P (make) - fafL = 2 faL + 15.54 - 0.103*P (make) - jdfL = abL - qL + 10.59 - 0.385*P (make) - hmfL = 1/2 hemL + 4.05 - 0.077*P (make) - ekfL = 1/2 eskL + 24.75 + 0.245*P (make) - tifL = ruL + 5.69 - 0.484*P (make) - kjfL = kspL - qL + 12.21 - 0.345*P (make) - -# - ==================================================================== - ternary feldspar, 4TR model, with plagioclase-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - ca -> xCaA - k -> xKA - -------------------------------------------------- -# - - starting guesses - ca(fsp_H21) = 0.80000 range 0 <> 1 - k(fsp_H21) = 0.030000 range 0 <> 1 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ==================================================================== - Spinel: FMATOCr - - Tomlinson, EL & Holland, TJB (2021). A thermodynamic model for - the subsolidus evolution and melting of peridotite. - Journal of Petrology, egab012, 1-23. - doi: 10.1093/petrology/egab012 - - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - usp Fe2TiO4 0 1 0 0 0 1 0 0 0 1 - ulvospinel - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(spn_T21) = 0.10000 range 0 <> 1 - y(spn_T21) = 0.050000 range 0 <> 1 - c(spn_T21) = 0.050000 range 0 <> 1 - t(spn_T21) = 0.050000 range 0 <> 1 - Q1(spn_T21) = 0.20000 range -1 <> 1 order variable - Q2(spn_T21) = 0.20000 range -1 <> 1 order variable - Q3(spn_T21) = 0.20000 range -1 <> 1 order variable - - site fractions - xMgT = 1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x - xFeT = 1/3*x + 2/3*Q2 + 1/3*t*x - xAlT = 2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y - xFe3T = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xMgM = 1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x - xFeM = -1/3*Q2 + 1/3*x + 1/3*t*x - xAlM = 2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y - xFe3M = -1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xCrM = c - xTiM = 1/2*t - - proportions - nsp = 1/3 + 1/3*t - 1/3*x - c + 2/3*Q1 + (-1/3*t)*x - isp = 2/3 - 2/3*Q1 + 2/3*t - 2/3*x + (-2/3*t)*x - nhc = 1/3*x - 1/3*y - t + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y - ihc = -t - 2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y - nmt = 1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y - imt = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - pcr = c - usp = t - - ideal mixing activities - nsp = xMgT*xAlM - isp = 2*xAlT*xMgM**(1/2)*xAlM**(1/2) - nhc = xFeT*xAlM - ihc = 2*xAlT*xFeM**(1/2)*xAlM**(1/2) - nmt = xFeT*xFe3M - imt = 2*xFe3T*xFeM**(1/2)*xFe3M**(1/2) - pcr = xMgT*xCrM - usp = 2*xFeT*xFeM**(1/2)*xTiM**(1/2) - - non-ideality by van laar - W(nsp,isp) = -6.7 - W(nsp,nhc) = 3.6 - W(nsp,ihc) = -9.8 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.5 - W(nsp,pcr) = -38.4 - 0.08*P - W(nsp,usp) = 40 - W(isp,nhc) = 2.7 - W(isp,ihc) = -3.5 - W(isp,nmt) = 36.8 - W(isp,imt) = 20.7 - W(isp,pcr) = -21.6 - 0.08*P - W(isp,usp) = 38.2 - W(nhc,ihc) = -6 - W(nhc,nmt) = 17.5 - W(nhc,imt) = 51.6 - W(nhc,pcr) = -53.8 - W(nhc,usp) = 25.7 - W(ihc,nmt) = -4.1 - W(ihc,imt) = 10 - W(ihc,pcr) = -38.8 - W(ihc,usp) = 21 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 12.1 - W(nmt,usp) = 5.2 - W(imt,pcr) = -8.7 - W(imt,usp) = 21.5 - W(pcr,usp) = 15 - - v(nsp) = 1 - v(isp) = 1 - v(nhc) = 1 - v(ihc) = 1 - v(nmt) = 1 - v(imt) = 1 - v(pcr) = 1 - v(usp) = 0.9 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.5 - 0.005763*T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763*T (od) - nmt = e-mt + 0 + 0.005763*T (od) - imt = e-mt + 0.3 (od) - pcr = picr - -# - ================================================================= - garnet: CFMASTOCr - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - After: - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900, - with minor modifications to W and ?G^end-member values in Ti- and - Cr-bearing subsystems. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Ca Al Cr Fe3 Mg Ti - py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 - alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 - gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 - andr Ca3Fe2Si3O12 0 0 3 0 0 2 0 0 - knom Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 - tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 - - x -> xFeM1/(xFeM1 + xMgM1) - c -> xCaM1 - f -> xFe3M2 - cr -> xCrM2 - t -> xTiM2 - -------------------------------------------------- -# - - starting guesses - x(g_G23) = 0.30000 range 0 <> 1 - c(g_G23) = 0.20000 range 0 <> 1 - f(g_G23) = 0.010000 range 0 <> 1 - cr(g_G23) = 0.010000 range 0 <> 1 - t(g_G23) = 0.0010000 range 0 <> 1 - - site fractions - xMgM1 = 1 - c - x + c*x - xFeM1 = x + (-c)*x - xCaM1 = c - xAlM2 = 1 - cr - f - 2t - xCrM2 = cr - xFe3M2 = f - xMgM2 = t - xTiM2 = t - - proportions - py = 1 - c - cr - x - 4t + c*x - alm = x + (-c)*x - gr = c - f - andr = f - knr = cr - tig = 4t - - ideal mixing activities - py = xMgM1**3*xAlM2**2 - alm = xFeM1**3*xAlM2**2 - gr = xCaM1**3*xAlM2**2 - andr = xCaM1**3*xFe3M2**2 - knr = xMgM1**3*xCrM2**2 - tig = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2) - - non-ideality by van laar - W(py,alm) = 4 + 0.1*P - W(py,gr) = 45.4 - 0.01*T + 0.04*P - W(py,andr) = 107 - 0.01*T - 0.036*P - W(py,knr) = 2 - W(py,tig) = 0 - W(alm,gr) = 17 - 0.01*T + 0.1*P - W(alm,andr) = 65 - 0.01*T + 0.039*P - W(alm,knr) = 8.2 + 0.01*P - W(alm,tig) = 0 - W(gr,andr) = 2 - W(gr,knr) = 5 - 0.01*T + 0.18*P - W(gr,tig) = 0 - W(andr,knr) = 63 - 0.01*T + 0.1*P - W(andr,tig) = 0 - W(knr,tig) = 0 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.5 - v(andr) = 2.5 - v(knr) = 1 - v(tig) = 1 - - "make" end-members - knr = knor - tig = py + 1/2 per + 1/2 ru - 1/2 cor + 53.5 - 0.0173*T (make) - -# - ==================================================================== - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol_H18) = 0.10000 range 0 <> 1 - c(ol_H18) = 0.0020000 range 0 <> 1 - Q(ol_H18) = 0.010000 range 0 <> 1 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c*x - xFeM2 = Q + x + (-c)*x - xCaM2 = c - - proportions - mnt = c - fa = -Q + x - fo = 1 - c - Q - x + c*x - cfm = 2Q + (-c)*x - - ideal mixing activities - mnt = xMgM1*xCaM2 - fa = xFeM1*xFeM2 - fo = xMgM1*xMgM2 - cfm = xMgM1*xFeM2 - - non-ideality by symmetric formalism - W(mnt,fa) = 24 - W(mnt,fo) = 38 - W(mnt,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - mnt = mont - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - Orthopyroxene: NCFMASTOCr - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - After: - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900, - with minor modifications to W and ?G^end-member values, especially in Ti- - and Cr-bearing subsystems. - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al - en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 - fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 - fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate - odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 - mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 - cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 - obuf Mg1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 - mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 - ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - c -> xCaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - t -> xTiM1 - cr -> xCrM1 - j -> xNaM2 - -------------------------------------------------- -# - - starting guesses - x(opx_G23) = 0.050000 range 0 <> 1 - y(opx_G23) = 0.0060000 range 0 <> 2 - c(opx_G23) = 0.025000 range 0 <> 1 - Q(opx_G23) = 0.032000 range -1 <> 1 order variable - f(opx_G23) = 0.0010000 range 0 <> 1 - t(opx_G23) = 0.0010000 range 0 <> 1 - cr(opx_G23) = 0.0010000 range 0 <> 1 - j(opx_G23) = 0.0010000 range 0 <> 1 - - site fractions - xMgM1 = 1 - j - Q + t - x - y + j*Q + (-Q)*t + j*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -cr - f + j + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = 1 - c - j + Q - x + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - xFeM2 = -Q + x + j*Q + (-Q)*t + (-c)*x + (-j)*x + Q*y - xCaM2 = c - xNaM2 = j - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - en = 1 - c - j + Q - x - y + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - fs = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - fm = -2Q + 2j*Q + (-2Q)*t + (-c)*x + (-t)*x + 2Q*y + x*y - odi = c - mgts = -cr - f + y - 2t - cren = cr - obuf = 2t - mess = f - ojd = j - - ideal mixing activities - en = xMgM1*xMgM2*xSiT**(1/2) - fs = xFeM1*xFeM2*xSiT**(1/2) - fm = xMgM1*xFeM2*xSiT**(1/2) - odi = xMgM1*xCaM2*xSiT**(1/2) - mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - cren = 1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - obuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4) - mess = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - ojd = xAlM1*xNaM2*xSiT**(1/2) - - non-ideality by van laar - W(en,fs) = 7 - W(en,fm) = 3.5 - W(en,odi) = 29 + 0.15*P - W(en,mgts) = 12.5 - 0.04*P - W(en,cren) = 8 - W(en,obuf) = 6 - W(en,mess) = 8 - W(en,ojd) = 35 - W(fs,fm) = 4.5 - W(fs,odi) = 23 + 0.08*P - W(fs,mgts) = 11 - 0.15*P - W(fs,cren) = 10 - W(fs,obuf) = 7 - W(fs,mess) = 10 - W(fs,ojd) = 35 - W(fm,odi) = 19 + 0.08*P - W(fm,mgts) = 15 - 0.15*P - W(fm,cren) = 12 - W(fm,obuf) = 8 - W(fm,mess) = 12 - W(fm,ojd) = 35 - W(odi,mgts) = 75.5 - 0.84*P - W(odi,cren) = 20 - W(odi,obuf) = 40 - W(odi,mess) = 20 - W(odi,ojd) = 35 - W(mgts,cren) = 2 - W(mgts,obuf) = 10 - W(mgts,mess) = 2 - W(mgts,ojd) = 7 - W(cren,obuf) = 6 - W(cren,mess) = 2 - W(cren,ojd) = -11 - W(obuf,mess) = 6 - W(obuf,ojd) = 20 - W(mess,ojd) = -11 - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(odi) = 1.2 - v(mgts) = 1 - v(cren) = 1 - v(obuf) = 1 - v(mess) = 1 - v(ojd) = 1.2 - - "make" end-members - fm = 1/2 en + 1/2 fs - 6.6 (od) - odi = di + 2.8 + 0.005*P (tran) - cren = mgts + kos - jd - 28.64 + 0.0155*T + 0.02*P (make) - obuf = mgts + 1/2 per + 1/2 ru - 1/2 cor - 3.91 - 0.0051*T + 0.37*P (make) - mess = mgts + acm - jd - 0.07 - 0.089*P (make) - ojd = jd + 18.2 (tran) - -# - ================================================================= - Clinopyroxene: KNCFMASTOCr - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - After: - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900, - with minor modifications to W and ?G^end-member values, especially in Ti- - and Cr-bearing subsystems. - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al - di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 - cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 - cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 - crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 - cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 - cbuf Ca1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 - jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 - cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 - cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate - kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - o -> xFeM2 + xMgM2 - n -> xNaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - c -> xCrM1 - t -> xTiM1 - k -> xKM2 - -------------------------------------------------- -# - - starting guesses - x(cpx_G23) = 0.075000 range 0 <> 1 - y(cpx_G23) = 0.11200 range 0 <> 2 - o(cpx_G23) = 0.050000 range 0 <> 1 - n(cpx_G23) = 0.11000 range 0 <> 1 - Q(cpx_G23) = -0.00050000 range -1 <> 1 order variable - f(cpx_G23) = 0.0010000 range 0 <> 1 - cr(cpx_G23) = 0.0010000 range 0 <> 1 - t(cpx_G23) = 0.0010000 range 0 <> 1 - k(cpx_G23) = 0.0010000 range 0 <> 1 - - site fractions - xMgM1 = 1 - k - n - Q + t - x - y + k*Q + n*Q + (-Q)*t + k*x + n*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -cr - f + k + n + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - xFeM2 = -Q + k*Q + n*Q + (-Q)*t + o*x + Q*y - xCaM2 = 1 - k - n - o - xNaM2 = n - xKM2 = k - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - di = 1 - k - n - o - y - cfs = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - cats = -cr - f + y - 2t - crdi = cr - cess = f - cbuf = 2t - jd = n - cen = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - cfm = -x - 2Q + 2k*Q + 2n*Q + (-2Q)*t + k*x + n*x + o*x + (-t)*x + 2Q*y + x*y - kjd = k - - ideal mixing activities - di = xMgM1*xCaM2*xSiT**(1/2) - cfs = xFeM1*xFeM2*xSiT**(1/2) - cats = 1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - crdi = 1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cess = 1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cbuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4) - jd = xAlM1*xNaM2*xSiT**(1/2) - cen = xMgM1*xMgM2*xSiT**(1/2) - cfm = xMgM1*xFeM2*xSiT**(1/2) - kjd = xAlM1*xKM2*xSiT**(1/2) - - non-ideality by van laar - W(di,cfs) = 25.8 - 0.03*P - W(di,cats) = 13 - 0.06*P - W(di,crdi) = 8 - W(di,cess) = 8 - W(di,cbuf) = 8 - W(di,jd) = 26 - W(di,cen) = 29.8 - 0.03*P - W(di,cfm) = 20.6 - 0.03*P - W(di,kjd) = 26 - W(cfs,cats) = 25 - 0.1*P - W(cfs,crdi) = 38.3 - W(cfs,cess) = 43.3 - W(cfs,cbuf) = 24 - W(cfs,jd) = 24 - W(cfs,cen) = 2.3 - W(cfs,cfm) = 3.5 - W(cfs,kjd) = 24 - W(cats,crdi) = 2 - W(cats,cess) = 2 - W(cats,cbuf) = 6 - W(cats,jd) = 6 - W(cats,cen) = 45.2 - 0.35*P - W(cats,cfm) = 27 - 0.1*P - W(cats,kjd) = 6 - W(crdi,cess) = 2 - W(crdi,cbuf) = 6 - W(crdi,jd) = 3 - W(crdi,cen) = 52.3 - W(crdi,cfm) = 40.3 - W(crdi,kjd) = 3 - W(cess,cbuf) = 6 - W(cess,jd) = 3 - W(cess,cen) = 57.3 - W(cess,cfm) = 45.3 - W(cess,kjd) = 3 - W(cbuf,jd) = 16 - W(cbuf,cen) = 24 - W(cbuf,cfm) = 22 - W(cbuf,kjd) = 16 - W(jd,cen) = 40 - W(jd,cfm) = 26 - W(jd,kjd) = 28 - W(cen,cfm) = 4 - W(cen,kjd) = 40 - W(cfm,kjd) = 40 - - v(di) = 1.2 - v(cfs) = 1 - v(cats) = 1.9 - v(crdi) = 1.9 - v(cess) = 1.9 - v(cbuf) = 1.9 - v(jd) = 1.2 - v(cen) = 1 - v(cfm) = 1 - v(kjd) = 1.2 - - "make" end-members - cfs = fs + 2.1 - 0.002*T + 0.045*P (tran) - crdi = e-cats + kos - jd + 4.85 (make) - cess = e-cats + acm - jd - 3.46 (make) - cbuf = e-cats + 1/2 per + 1/2 ru - 1/2 cor - 20.89 - 0.0012*T + 0.248*P (make) - cen = en + 3.5 - 0.002*T + 0.048*P (tran) - cfm = 1/2 en + 1/2 fs - 1.6 - 0.002*T + 0.0465*P (od) - kjd = jd - abh + e-san + 10.82 + 0.6*P (make) - -# - ==================================================================== - ilmenite - - Weller et al 2023 in prep - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm_W23) = 0.99000 range 0 <> 1 - m(ilm_W23) = 0.20000 range 0 <> 1 - Q(ilm_W23) = 0.40000 range 0 <> 1 order variable - Qt(ilm_W23) = 0.40000 range 0 <> 1 order variable - - site fractions - xFeA = 1/2*i + 1/2*Q + (-1/2*i)*m - xTiA = 1/2*i - 1/2*Qt - xFe3A = 1 - i - xMgA = -1/2*Q + 1/2*Qt + 1/2*i*m - xFeB = 1/2*i - 1/2*Q + (-1/2*i)*m - xTiB = 1/2*i + 1/2*Qt - xFe3B = 1 - i - xMgB = 1/2*Q - 1/2*Qt + 1/2*i*m - - proportions - oilm = Q - dilm = i - Q + (-i)*m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i*m - - ideal mixing activities - oilm = xFeA**(1/2)*xTiB**(1/2) - dilm = 2*xFeA**(1/4)*xTiA**(1/4)*xFeB**(1/4)*xTiB**(1/4) - hm = xFe3A**(1/2)*xFe3B**(1/2) - ogk = xMgA**(1/2)*xTiB**(1/2) - dgk = 2*xTiA**(1/4)*xMgA**(1/4)*xTiB**(1/4)*xMgB**(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 + 0.13*P - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - 0.13*P - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - -# - ================================================================= - clinoamphibole: NCKFMASHTO - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - A M13 M2 M4 T1* V - v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O - tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite - tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite - prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite - glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane - cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite - grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite - a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered - b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered - mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite - kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite - tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite - *use 1/4 entropy of mixing from T-site - - There is little information with which to estimate delH^formation for - any of these end-members in the Holland & Powell dataset. The dataset - value for the end-member tr is assumed to be correct, while the values - for the other end-members are calibrated relative to this during a-x - calibration. - - x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) - y -> xAlM2 - z -> xNaM4 - a -> xKA + xNaA - k -> xKA/(xKA + xNaA) - c -> xCaM4 - f -> xFe3M2 - t -> xTiM2 - Q1 -> x - xFeM13/(xFeM13 + xMgM13) - order variable - Q2 -> x - xFeM2/(xFeM2 + xMgM2) - order variable - -------------------------------------------------- -# - - starting guesses - x(hb_G16) = 0.57500 range 0 <> 1 - y(hb_G16) = 0.65000 range 0 <> 1 - z(hb_G16) = 0.35000 range 0 <> 1 - a(hb_G16) = 0.40000 range 0 <> 1 - k(hb_G16) = 0.10000 range 0 <> 1 - c(hb_G16) = 0.65000 range 0 <> 1 - f(hb_G16) = 0.10000 range 0 <> 1 - t(hb_G16) = 0.10000 range 0 <> 1 - Q1(hb_G16) = 0.027600 range -1 <> 1 order variable - Q2(hb_G16) = 0.27500 range -1 <> 1 order variable - - site fractions - xvA = 1 - a - xNaA = a + (-a)*k - xKA = a*k - xMgM13 = 1 + Q1 - x - xFeM13 = -Q1 + x - xMgM2 = 1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y - xFeM2 = -Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y - xAlM2 = y - xFe3M2 = f - xTiM2 = t - xCaM4 = c - xMgM4 = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z - xFeM4 = Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z - xNaM4 = z - xSiT1 = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a - xAlT1 = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a - xOHV = 1 - t - xOV = t - - proportions - tr = -1/2*a + c - f - t - y + z - tsm = -1/2*a + f + y - z - prgm = a + (-a)*k - glm = -f + z - cumm = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z - grnm = x - 2Q2 - 5/2*Q1 + 2f*Q2 + 2Q2*t + c*x + (-f)*x + (-t)*x + 2Q2*y + (-x)*y + x*z - a = Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z - b = 2Q2 + 3/2*Q1 + (-2f)*Q2 + (-2Q2)*t + (-c)*x + f*x + t*x + (-2Q2)*y + x*y + (-x)*z - mrb = f - kprg = a*k - tts = t - - ideal mixing activities - tr = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2 - tsm = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - prgm = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - glm = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2 - cumm = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2 - grnm = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 - a = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 - b = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2 - mrb = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2 - kprg = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - tts = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2 - - non-ideality by van laar - W(tr,tsm) = 20 - W(tr,prgm) = 25 - W(tr,glm) = 65 - W(tr,cumm) = 45 - W(tr,grnm) = 75 - W(tr,a) = 57 - W(tr,b) = 63 - W(tr,mrb) = 52 - W(tr,kprg) = 30 - W(tr,tts) = 85 - W(tsm,prgm) = -40 - W(tsm,glm) = 25 - W(tsm,cumm) = 70 - W(tsm,grnm) = 80 - W(tsm,a) = 70 - W(tsm,b) = 72.5 - W(tsm,mrb) = 20 - W(tsm,kprg) = -40 - W(tsm,tts) = 35 - W(prgm,glm) = 50 - W(prgm,cumm) = 90 - W(prgm,grnm) = 106.7 - W(prgm,a) = 94.8 - W(prgm,b) = 94.8 - W(prgm,mrb) = 40 - W(prgm,kprg) = 8 - W(prgm,tts) = 15 - W(glm,cumm) = 100 - W(glm,grnm) = 113.5 - W(glm,a) = 100 - W(glm,b) = 111.2 - W(glm,mrb) = 0 - W(glm,kprg) = 54 - W(glm,tts) = 75 - W(cumm,grnm) = 33 - W(cumm,a) = 18 - W(cumm,b) = 23 - W(cumm,mrb) = 80 - W(cumm,kprg) = 87 - W(cumm,tts) = 100 - W(grnm,a) = 12 - W(grnm,b) = 8 - W(grnm,mrb) = 91 - W(grnm,kprg) = 96 - W(grnm,tts) = 65 - W(a,b) = 20 - W(a,mrb) = 80 - W(a,kprg) = 94 - W(a,tts) = 95 - W(b,mrb) = 90 - W(b,kprg) = 94 - W(b,tts) = 95 - W(mrb,kprg) = 50 - W(mrb,tts) = 50 - W(kprg,tts) = 35 - - v(tr) = 1 - v(tsm) = 1.5 - v(prgm) = 1.7 - v(glm) = 0.8 - v(cumm) = 1 - v(grnm) = 1 - v(a) = 1 - v(b) = 1 - v(mrb) = 0.8 - v(kprg) = 1.7 - v(tts) = 1.5 - - "make" end-members - tsm = ts + 10 (mod) - prgm = parg - 10 (mod) - glm = gl - 3 (mod) - grnm = grun - 3 (mod) - a = 3/7 cumm + 4/7 grun - 11.2 (od) - b = 2/7 cumm + 5/7 grun - 13.8 (od) - mrb = gl - gr + andr - kprg = mu - pa + parg - 7.06 + 0.02*T (make) - tts = - 2 dsp + 2 ru + ts + 95 (make) - -# - ================================================================= - biotite: KFMASHTO - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - After: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286 - (some changes to W and delG^end-member values). - - - E-m Formula Mixing sites - M3 M12 T V - Mg Fe Fe3 Ti Al Mg Fe Si Al OH O - phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 - annm KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 - obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate - eas KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 - tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 - fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 - - - x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) - y -> xAlM3 - f -> xFe3M3 - t -> xTiM3 - Q -> 3 (x - xFeM12) - order variable - -------------------------------------------------- -# - - starting guesses - x(bi_G23) = 0.35000 range 0 <> 1 - y(bi_G23) = 0.25000 range 0 <> 1 - f(bi_G23) = 0.040000 range 0 <> 1 - t(bi_G23) = 0.17000 range 0 <> 1 - Q(bi_G23) = 0.25000 range 0 <> 1 order variable - - site fractions - xMgM3 = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y - xFeM3 = x + 2/3*Q + (-f)*x + (-t)*x + (-x)*y - xFe3M3 = f - xTiM3 = t - xAlM3 = y - xMgM12 = 1 + 1/3*Q - x - xFeM12 = -1/3*Q + x - xSiT = 1/2 - 1/2*f - 1/2*y - xAlT = 1/2 + 1/2*f + 1/2*y - xOHV = 1 - t - xOV = t - - proportions - phl = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y - annm = -1/3*Q + x - obi = Q + (-f)*x + (-t)*x + (-x)*y - eas = y - tbi = t - fbi = f - - ideal mixing activities - phl = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2 - annm = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2 - obi = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2 - eas = xAlM3*xMgM12**2*xAlT**2*xOHV**2 - tbi = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2 - fbi = xFe3M3*xMgM12**2*xAlT**2*xOHV**2 - - non-ideality by symmetric formalism - W(phl,annm) = 12 - W(phl,obi) = 4 - W(phl,eas) = 10 - W(phl,tbi) = 30 - W(phl,fbi) = 14 - W(annm,obi) = 8 - W(annm,eas) = 0 - W(annm,tbi) = 32 - W(annm,fbi) = 5 - W(obi,eas) = 7 - W(obi,tbi) = 24 - W(obi,fbi) = 6 - W(eas,tbi) = 40 - W(eas,fbi) = 1 - W(tbi,fbi) = 40 - - "make" end-members - annm = ann - 3 (mod) - obi = 1/3 ann + 2/3 phl - 6 (od) - eas = east + 2.2 (mod) - tbi = - br + phl + ru + 55 (make) - fbi = 1/2 east + acm - jd - 3 (make) - -# - ================================================================= - epidote: CFASHO - - Holland, TJB & Powell, R (2011). An improved and - extended internally consistent thermodynamic dataset - for phases of petrological interest, involving a - new equation of state for solids. - Journal of Metamorphic Geology, 29, 333-383. - - E-m Formula Mixing sites - M1 M3 - Al Fe3 Al Fe3 - cz Ca2Al3Si3O12(OH) 1 0 1 0 - ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member - fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 - - f -> (xFe3M1+xFe3M3)/2 - Q -> f - xFe3M1 - order variable - -------------------------------------------------- -# - - starting guesses - f(ep_H11) = 0.10000 range 0 <> 1 - Q(ep_H11) = 0.20000 range 0 <> 0.5 order variable - - site fractions - xFeM1 = f - Q - xAlM1 = 1 - f + Q - xFeM3 = f + Q - xAlM3 = 1 - f - Q - - proportions - cz = 1 - f - Q - ep = 2Q - fep = f - Q - - ideal mixing activities - cz = xAlM1*xAlM3 - ep = xAlM1*xFeM3 - fep = xFeM1*xFeM3 - - non-ideality by symmetric formalism - W(cz,ep) = 1 - W(cz,fep) = 3 - W(ep,fep) = 1 - -# - ================================================================= - Cordierite: FMASH - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - X H - Fe Mg H2O v - crd Mg2Al4Si5O18 0 2 0 1 - fcrd Fe2Al4Si5O18 2 0 0 1 - hcrd Mg2Al4Si5O17(OH)2 0 2 1 0 - - x -> xFeX/(xFeX + xMgX) - h -> xH2OH - -------------------------------------------------- -# - - starting guesses - x(cd_H18) = 0.30000 range 0 <> 1 - h(cd_H18) = 0.70000 range 0 <> 1 - - site fractions - xFeX = x - xMgX = 1 - x - xH2OH = h - xvH = 1 - h - - proportions - crd = 1 - h - x - fcrd = x - hcrd = h - - ideal mixing activities - crd = xMgX**2*xvH - fcrd = xFeX**2*xvH - hcrd = xMgX**2*xH2OH - - non-ideality by symmetric formalism - W(crd,fcrd) = 2.5 - W(crd,hcrd) = 0 - W(fcrd,hcrd) = 2 - diff --git a/python/input_database_TC/igG23_THw_MAGEMin_descriptions.txt b/python/input_database_TC/igG23_THw_MAGEMin_descriptions.txt deleted file mode 100755 index e4299b95..00000000 --- a/python/input_database_TC/igG23_THw_MAGEMin_descriptions.txt +++ /dev/null @@ -1,1470 +0,0 @@ -# - ==================================================================== - -X-eos for calculating diagrams for - -Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O -Corrections to recently published thermodynamic models for silicate melt. -Journal of Petrology, in prep. - -X-eos current 20-04-2023 - -This file last edited 20-04-2023 (ecrg) - - -Solution phases in this file: - - Wet silicate melt liq_G23Tw This study, based on dry melt of - Tomlinson & Holland (2021) - Aqueous fluid fl_G23T This study, accompanies liq_G23Tw - Feldspar (ternary) fsp_H21 Holland et al (2021) (was pl4tr) - Spinel (spinel, magnetite, spn_T21 Tomlinson & Holland (2021) - Cr-spinel) - Garnet g_G23 This work, after Holland et al (2018) - Olivine ol_H18 Holland et al (2018) - Orthopyroxene opx_G23 This work, after Holland (2018) - Clinopyroxene cpx_G23 This work, after Holland (2018) - (augite, pigeonite) - Ilmenite ilm_W23 Weller et al, in prep - (ilmenite, hematite) - Clinoamphibole (e.g. hb_G16 Green et al (2016) - hornblende, actinolite) - Biotite bi_G23 This work, after White et al (2014) - Epidote ep_H11 Holland & Powell (2011) - Cordierite cd_H18 Holland et al (2018) - - ------- - -Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O -Corrections to recently published thermodynamic models for silicate melt. -Journal of Petrology, in prep. - -Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & -Palin, RM (2016). Activity-composition relations for the calculation of partial -melting equilibria in metabasic rocks. Journal of Metamorphic Geology, 34, 845-869. -doi: 10.1111/jmg.12211 - -Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model for feldspars in -KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral equilibrium calculations. -Journal of Metamorphic Geology, 1-14. doi: 10.1111/jmg.12639 - -Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites through to -granites: a simple thermodynamic model in the system KNCFMASHTOCr. -Journal of Petrology, 59, 881-900. doi: 10.1093/petrology/egy048 - -Holland, TJB & Powell, R (2011). An improved and extended internally consistent -thermodynamic dataset for phases of petrological interest, involving a new equation -of state for solids. Journal of Metamorphic Geology, 29, 333-383. -doi: 10.1111/j.1525-1314.2010.00923.x - -Tomlinson, EL & Holland, TJB (2021). A thermodynamic model for the subsolidus -evolution and melting of peridotite. Journal of Petrology, egab012, 1-23. -doi: 10.1093/petrology/egab012 - -Weller et al, in prep. - -White, RW, Powell, R, Holland, TJB, Johnson, TE & Green, ECR (2014). New mineral -activity-composition relations for thermodynamic calculations in metapelitic systems. -Journal of Metamorphic Geology, 32, 261-286. doi: 10.1111/jmg.12071 - - ==================================================================== -# -# --------------------------------------------------------------------- - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - This is a "wet" silicate melt, which adds H2O to the x-eos of - Tomlinson, EL & Holland, TJB (2021). A thermodynamic model for the - subsolidus evolution and melting of peridotite. - Journal of Petrology, article egab012, 1-23. - - The wet melting calibration uses the constraints described in - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology 59, 881-900. - - Mixing Made from dataset Formula - unit end-members - q3L 3 qL 3(SiO2) - sl1L silL Al2SiO5 - wo1L woL CaSiO3 - fo2L 2 foL Mg4Si2O8 - fa2L 2 faL Fe4Si2O8 - neL abL - 2 qL NaAlSiO4 - hmL 1/2 hemL 1/2(Fe2O3) - ekL 1/2 eskL 1/2(Cr2O3) - tiL ruL TiO2 - kjL kspL - qL KAlSi2O6 - anL woL + silL CaAl2Si2O8 - ab1L abL NaAlSi3O8 - enL foL + qL Mg2Si2O6 - kfL kspL KAlSi3O8 - h2o1L h2oL H2O - - The composition variables are: - - wo -> (p(woL) + yan)/(1 + Q) - sl -> (p(sl1L) + yan)/(1 + Q) - fo -> (p(fo2L) + 1/2 yen)/(1 + Q) - fa -> p(fa2L)/(1 + Q) - ne -> (p(neL) + yab)/(1 + Q) - hm -> p(hmL)/(1 + Q) - ek -> p(ekL)/(1 + Q) - ti -> p(tiL)/(1 + Q) - kj -> (p(kjL) + ykf)/(1 + Q) - h2o -> p(h2o1L)/(1 + Q) - - with p(z) the proportion of mixing unit, z, and using - Q = yan + 2/3 yab + 1/3 ykf -1/6 yen, - where p(anL) = yan, p(abL) = yab, p(kfL) = ykf. - -------------------------------------------------------------------- -# - - starting guesses - wo(liq_G23Tw) = 0.20000 range 0 <> 1 - sl(liq_G23Tw) = 0.20000 range 0 <> 1 - fo(liq_G23Tw) = 0.10000 range 0 <> 1 - fa(liq_G23Tw) = 0.10000 range 0 <> 1 - ne(liq_G23Tw) = 0.050000 range 0 <> 1 - hm(liq_G23Tw) = 0.0010000 range 0 <> 1 - ek(liq_G23Tw) = 0.0010000 range 0 <> 1 - ti(liq_G23Tw) = 0.0010000 range 0 <> 1 - kj(liq_G23Tw) = 0.0010000 range 0 <> 1 - h2o(liq_G23Tw) = 0.0010000 range 0 <> 1 - yan(liq_G23Tw) = 0.0010000 range 0 <> 1 order variable - yab(liq_G23Tw) = 0.0010000 range 0 <> 1 order variable - yen(liq_G23Tw) = 0.0010000 range 0 <> 1 order variable - ykf(liq_G23Tw) = 0.0010000 range 0 <> 1 order variable - - site fractions - pq = 1 - wo - sl - ne - fa - fo - hm - ek - ti - kj - h2o + yan*(1 - ek - fa - fo - hm - ne - kj - sl - ti - wo - h2o) + 2/3*yab*(-ek - fa - fo - hm - ne - kj - sl - ti - wo - h2o) - + 1/6*yen*(-3 + ek + fa + fo + hm + ne + kj + sl + ti + wo + h2o) + 1/3*ykf*(-ek - fa - fo - hm - ne - kj - sl - ti - wo - h2o) - psl = sl + yan*sl + 2/3*yab*sl + (-1/6*yen)*sl + 1/3*ykf*sl + (-yan) - pwo = wo + yan*wo + 2/3*yab*wo + (-1/6*yen)*wo + 1/3*ykf*wo + (-yan) - pne = ne + yan*ne + 2/3*yab*ne + 1/3*ykf*ne + (-yab) + (-1/6*yen)*ne - phm = hm + yan*hm + 2/3*yab*hm + 1/3*ykf*hm + (-1/6*yen)*hm - pek = ek + yan*ek + 2/3*yab*ek + (-1/6*yen)*ek + 1/3*ykf*ek - pti = ti + yan*ti + 2/3*yab*ti + (-1/6*yen)*ti + 1/3*ykf*ti - pkj = kj + yan*kj + 2/3*yab*kj + (-1/6*yen)*kj + 1/3*ykf*kj + (-ykf) - pab = yab - pan = yan - pen = yen - pkf = ykf - pol = fo + fa + yan*(fo + fa) + 2/3*yab*(fo + fa) + 1/3*ykf*(fo + fa) + (-1/6*yen)*(fo + fa) + (-1/2*yen) - sumT = 1 - h2o + (-2/3*yab)*h2o + (-1/3*ykf)*h2o + 1/6*yen*h2o + (-yan)*h2o - xh = h2o + yan*h2o + 2/3*yab*h2o + (-1/6*yen)*h2o + 1/3*ykf*h2o - xv = 1 - h2o + (-2/3*yab)*h2o + (-1/3*ykf)*h2o + 1/6*yen*h2o + (-yan)*h2o - mgM = 4fo*(1 + yan + 2/3*yab + 1/3*ykf - 1/6*yen) + (-2yen) - feM = 4fa*(1 + yan + 2/3*yab + 1/3*ykf - 1/6*yen) - CaM = wo*(1 + yan + 2/3*yab + 1/3*ykf - 1/6*yen) + (-yan) - AlM = sl*(1 + yan + 2/3*yab + 1/3*ykf - 1/6*yen) + (-yan) - sumM = (4fo + 4fa + sl + wo)*(1 + yan + 2/3*yab + 1/3*ykf - 1/6*yen) + (-2yan - 2yen) - - proportions - q3L = 1 - wo - sl - ne - fa - fo - hm - ek - ti - kj - h2o + yan*(1 - ek - fa - fo - hm - ne - kj - sl - ti - wo - h2o) + 2/3*yab*(-ek - fa - fo - hm - ne - kj - sl - ti - wo - h2o) - + 1/6*yen*(-3 + ek + fa + fo + hm + ne + kj + sl + ti + wo + h2o) + 1/3*ykf*(-ek - fa - fo - hm - ne - kj - sl - ti - wo - h2o) - sl1L = sl + yan*sl + 2/3*yab*sl + (-1/6*yen)*sl + 1/3*ykf*sl + (-yan) - wo1L = wo + yan*wo + 2/3*yab*wo + (-1/6*yen)*wo + 1/3*ykf*wo + (-yan) - fo2L = fo + yan*fo + 2/3*yab*fo + (-1/6*yen)*fo + 1/3*ykf*fo + (-1/2*yen) - fa2L = fa + yan*fa + 2/3*yab*fa + 1/3*ykf*fa + (-1/6*yen)*fa - neL = ne + yan*ne + 2/3*yab*ne + 1/3*ykf*ne + (-yab) + (-1/6*yen)*ne - hmL = hm + yan*hm + 2/3*yab*hm + 1/3*ykf*hm + (-1/6*yen)*hm - ekL = ek + yan*ek + 2/3*yab*ek + 1/3*ykf*ek + (-1/6*yen)*ek - tiL = ti + yan*ti + 2/3*yab*ti + (-1/6*yen)*ti + 1/3*ykf*ti - kjL = kj + yan*kj + 2/3*yab*kj + (-1/6*yen)*kj + 1/3*ykf*kj + (-ykf) - anL = yan - ab1L = yab - enL = yen - kfL = ykf - h2o1L = h2o + yan*h2o + 2/3*yab*h2o + (-1/6*yen)*h2o + 1/3*ykf*h2o - - ideal mixing activities - q3L = xv**2*sumT**-1*pq - sl1L = xv**2*sumT**-1*psl*AlM*sumM**-1 - wo1L = xv**2*sumT**-1*pwo*CaM*sumM**-1 - fo2L = xv**2*sumT**-1*pol*mgM**4*sumM**-4 - fa2L = xv**2*sumT**-1*pol*feM**4*sumM**-4 - neL = xv**2*sumT**-1*pne - hmL = xv**2*sumT**-1*phm - ekL = xv**2*sumT**-1*pek - tiL = xv**2*sumT**-1*pti - kjL = xv**2*sumT**-1*pkj - anL = xv**2*sumT**-1*pan - ab1L = xv**2*sumT**-1*pab - enL = xv**2*sumT**-1*pen - kfL = xv**2*sumT**-1*pkf - h2o1L = xh**2 - - non-ideality by van laar - W(q3L,sl1L) = 10.1 - 0.1*P - W(q3L,wo1L) = 12.9 - W(q3L,fo2L) = 44.7 - 0.56*P - W(q3L,fa2L) = 3.9 - 0.61*P - W(q3L,neL) = 12 - W(q3L,hmL) = 20 - W(q3L,ekL) = -4.3 - 0.02*P - W(q3L,tiL) = 31.4 - W(q3L,kjL) = 0.8 + 0.07*P - W(q3L,anL) = -16.4 + 0.02*P - W(q3L,ab1L) = 0.8 - W(q3L,enL) = 33.6 - 0.48*P - W(q3L,kfL) = -3.8 - 0.44*P - W(q3L,h2o1L) = 16 - 1.4*P - W(sl1L,wo1L) = -28 + 0.8*P - W(sl1L,fo2L) = 7.6 - 0.12*P - W(sl1L,fa2L) = 3.1 - W(sl1L,neL) = 18.1 - W(sl1L,hmL) = -5 - W(sl1L,ekL) = -3.1 - W(sl1L,tiL) = 14.1 - 0.03*P - W(sl1L,kjL) = 6.5 + 0.02*P - W(sl1L,anL) = 5.1 - W(sl1L,ab1L) = 0.3 - W(sl1L,enL) = 1 + 0.06*P - W(sl1L,kfL) = 4.4 - W(sl1L,h2o1L) = 23.5 - 1.04*P - W(wo1L,fo2L) = 35.7 + 0.11*P - W(wo1L,fa2L) = 25.7 - W(wo1L,neL) = -2.4 - 0.02*P - W(wo1L,hmL) = 0 - W(wo1L,ekL) = -10.2 - W(wo1L,tiL) = 7.5 + 0.03*P - W(wo1L,kjL) = 0.2 + 0.03*P - W(wo1L,anL) = 10.5 - W(wo1L,ab1L) = 3.7 - W(wo1L,enL) = 14.6 + 0.1*P - W(wo1L,kfL) = 9.9 - W(wo1L,h2o1L) = 38.5 - 0.7*P - W(fo2L,fa2L) = 17.9 - 0.21*P - W(fo2L,neL) = -0.2 + 0.02*P - W(fo2L,hmL) = 0 - W(fo2L,ekL) = -3.1 - W(fo2L,tiL) = 2.3 - 0.16*P - W(fo2L,kjL) = 2.8 - W(fo2L,anL) = -5.4 - 0.02*P - W(fo2L,ab1L) = 1.9 - W(fo2L,enL) = 0.8 + 0.26*P - W(fo2L,kfL) = -6.4 - W(fo2L,h2o1L) = 4.6 - 1.77*P - W(fa2L,neL) = 7.7 - 0.05*P - W(fa2L,hmL) = -30 - W(fa2L,ekL) = 0 - W(fa2L,tiL) = -9.6 + 0.02*P - W(fa2L,kjL) = 8.9 - W(fa2L,anL) = -6.5 - W(fa2L,ab1L) = 0.6 - W(fa2L,enL) = 2.9 - W(fa2L,kfL) = -6.5 - W(fa2L,h2o1L) = 3.7 - 1.87*P - W(neL,hmL) = 10 - W(neL,ekL) = 0 - W(neL,tiL) = 10.3 + 0.14*P - W(neL,kjL) = -5.9 - W(neL,anL) = 7.2 - W(neL,ab1L) = -0.5 + 0.12*P - W(neL,enL) = 2.3 - W(neL,kfL) = -1.5 + 0.09*P - W(neL,h2o1L) = -71.2 + 1.87*P - W(hmL,ekL) = 0 - W(hmL,tiL) = -2.8 - W(hmL,kjL) = 10 - W(hmL,anL) = 0 - W(hmL,ab1L) = 0 - W(hmL,enL) = 0 - W(hmL,kfL) = 0 - W(hmL,h2o1L) = 57.9 - 0.66*P - W(ekL,tiL) = -2 - W(ekL,kjL) = 0 - W(ekL,anL) = 0 - W(ekL,ab1L) = 0.5 - W(ekL,enL) = 0 - W(ekL,kfL) = 0 - W(ekL,h2o1L) = 30 - 0.66*P - W(tiL,kjL) = 2.8 - W(tiL,anL) = -4.5 - W(tiL,ab1L) = -2.3 - W(tiL,enL) = 17.4 - W(tiL,kfL) = -8.1 - W(tiL,h2o1L) = 28.8 - 0.6*P - W(kjL,anL) = -5.6 - W(kjL,ab1L) = -2.9 - W(kjL,enL) = -2 - W(kjL,kfL) = 15.3 + 0.32*P - W(kjL,h2o1L) = -52.3 + 2.47*P - W(anL,ab1L) = 0.2 - W(anL,enL) = 0 - W(anL,kfL) = 0 - W(anL,h2o1L) = -12.7 + 1.68*P - W(ab1L,enL) = 0 - W(ab1L,kfL) = 10 - W(ab1L,h2o1L) = -20.2 - 0.82*P - W(enL,kfL) = 0 - W(enL,h2o1L) = -12.2 - 0.15*P - W(kfL,h2o1L) = 2 - 0.54*P - - v(q3L) = 100 - v(sl1L) = 145 - v(wo1L) = 145 - v(fo2L) = 200 - v(fa2L) = 100 - v(neL) = 100 - v(hmL) = 100 - v(ekL) = 100 - v(tiL) = 100 - v(kjL) = 100 - v(anL) = 100 - v(ab1L) = 100 - v(enL) = 100 - v(kfL) = 100 - v(h2o1L) = 82 - - "make" end-members - q3L = 3 qL + 0.1 - 0.097*P (mod) - sl1L = silL + 6.81 - 0.339*P (mod) - wo1L = woL - 1.6 - 0.108*P (mod) - fo2L = 2 foL + 14.43 - 0.171*P (mod) - fa2L = 2 faL + 16.8 - 0.052*P (mod) - neL = abL - 2 qL + 33.54 + 0.336*P (make) - hmL = 1/2 hemL + 3.09 - 0.023*P (mod) - ekL = 1/2 eskL + 24.47 + 0.162*P (mod) - tiL = ruL - 1.08 - 0.256*P (mod) - kjL = kspL - qL + 21.26 + 0.297*P (make) - anL = woL + silL - 103.21 + 0.055*T + 0.065*P (od) - ab1L = abL + 5.69 - 0.091*P (od) - enL = foL + qL - 9.87 - 0.577*P (od) - kfL = kspL + 4.96 - 0.075*P (od) - h2o1L = h2oL + 11.16 - 0.0039*T + 0.002*P (mod) - -# - ================================================================= - Aqueous fluid: KNCFMASTOCr - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - All end-members except H2O mix together on one "site" as simple - molecular mixing units. H2O occupies a second mixing unit with - its entropic contribution doubled. - - Compositional variables simply represent the proportions of - corresponding mixing units. - - End-members other than H2O are constructed by modifying the - properties of "melt end-members". However the model does not allow - for complete solution between silicate melt and aqueous fluid. - -------------------------------------------------- -# - - starting guesses - ne(fl_G23T) = 0.0020000 range 0 <> 1 - ks(fl_G23T) = 0.0020000 range 0 <> 1 - h2o(fl_G23T) = 0.95000 range 0 <> 1 - - site fractions - pq = 1 - ne - ks - h2o - pne = ne - pks = ks - ph2o = h2o - fac = 1 - h2o - - proportions - qfL = 1 - ne - ks - h2o - nefL = ne - ksfL = ks - H2O = h2o - - ideal mixing activities - qfL = fac*pq - nefL = fac*pne - ksfL = fac*pks - H2O = ph2o**2 - - non-ideality by symmetric formalism - W(qfL,nefL) = 2.2 + 0.04*P - W(qfL,ksfL) = 0.3 - 0.03*P - W(qfL,H2O) = 72.8 - 1.03*P - W(nefL,ksfL) = 0 - W(nefL,H2O) = 69.6 - 0.8*P - W(ksfL,H2O) = 75.1 - 1.35*P - - "make" end-members - qfL = 3 qL + 11.04 - 0.434*P (make) - nefL = abL - 2 qL + 59.9 - 0.77*P (make) - ksfL = kspL - 2 qL + 54.81 - 0.98*P (make) - -# - ==================================================================== - ternary feldspar, 4TR model, with plagioclase-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - ca -> xCaA - k -> xKA - -------------------------------------------------- -# - - starting guesses - ca(fsp_H21) = 0.80000 range 0 <> 3 - k(fsp_H21) = 0.030000 range 0 <> 1 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ==================================================================== - Spinel: FMATOCr - - Tomlinson, EL & Holland, TJB (2021). A thermodynamic model for - the subsolidus evolution and melting of peridotite. - Journal of Petrology, egab012, 1-23. - doi: 10.1093/petrology/egab012 - - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - usp Fe2TiO4 0 1 0 0 0 1 0 0 0 1 - ulvospinel - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(spn_T21) = 0.10000 range 0 <> 1 - y(spn_T21) = 0.050000 range 0 <> 1 - c(spn_T21) = 0.050000 range 0 <> 1 - t(spn_T21) = 0.050000 range 0 <> 1 - Q1(spn_T21) = 0.20000 range 0 <> 1 order variable - Q2(spn_T21) = 0.20000 range 0 <> 1 order variable - Q3(spn_T21) = 0.20000 range 0 <> 1 order variable - - site fractions - xMgT = 1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x - xFeT = 1/3*x + 2/3*Q2 + 1/3*t*x - xAlT = 2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y - xFe3T = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xMgM = 1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x - xFeM = -1/3*Q2 + 1/3*x + 1/3*t*x - xAlM = 2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y - xFe3M = -1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xCrM = c - xTiM = 1/2*t - - proportions - nsp = 1/3 + 1/3*t - 1/3*x - c + 2/3*Q1 + (-1/3*t)*x - isp = 2/3 - 2/3*Q1 + 2/3*t - 2/3*x + (-2/3*t)*x - nhc = 1/3*x - 1/3*y - t + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y - ihc = -t - 2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y - nmt = 1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y - imt = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - pcr = c - usp = t - - ideal mixing activities - nsp = xMgT*xAlM - isp = 2*xAlT*xMgM**(1/2)*xAlM**(1/2) - nhc = xFeT*xAlM - ihc = 2*xAlT*xFeM**(1/2)*xAlM**(1/2) - nmt = xFeT*xFe3M - imt = 2*xFe3T*xFeM**(1/2)*xFe3M**(1/2) - pcr = xMgT*xCrM - usp = 2*xFeT*xFeM**(1/2)*xTiM**(1/2) - - non-ideality by van laar - W(nsp,isp) = -6.7 - W(nsp,nhc) = 3.6 - W(nsp,ihc) = -9.8 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.5 - W(nsp,pcr) = -38.4 - 0.08*P - W(nsp,usp) = 40 - W(isp,nhc) = 2.7 - W(isp,ihc) = -3.5 - W(isp,nmt) = 36.8 - W(isp,imt) = 20.7 - W(isp,pcr) = -21.6 - 0.08*P - W(isp,usp) = 38.2 - W(nhc,ihc) = -6 - W(nhc,nmt) = 17.5 - W(nhc,imt) = 51.6 - W(nhc,pcr) = -53.8 - W(nhc,usp) = 25.7 - W(ihc,nmt) = -4.1 - W(ihc,imt) = 10 - W(ihc,pcr) = -38.8 - W(ihc,usp) = 21 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 12.1 - W(nmt,usp) = 5.2 - W(imt,pcr) = -8.7 - W(imt,usp) = 21.5 - W(pcr,usp) = 15 - - v(nsp) = 1 - v(isp) = 1 - v(nhc) = 1 - v(ihc) = 1 - v(nmt) = 1 - v(imt) = 1 - v(pcr) = 1 - v(usp) = 0.9 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.5 - 0.005763*T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763*T (od) - nmt = e-mt + 0 + 0.005763*T (od) - imt = e-mt + 0.3 (od) - pcr = picr - -# - ================================================================= - garnet: CFMASTOCr - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - After: - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900, - with minor modifications to W and ?G^end-member values in Ti- and - Cr-bearing subsystems. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Ca Al Cr Fe3 Mg Ti - py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 - alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 - gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 - andr Ca3Fe2Si3O12 0 0 3 0 0 2 0 0 - knom Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 - tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 - - x -> xFeM1/(xFeM1 + xMgM1) - c -> xCaM1 - f -> xFe3M2 - cr -> xCrM2 - t -> xTiM2 - -------------------------------------------------- -# - - starting guesses - x(g_G23) = 0.30000 range 0 <> 1 - c(g_G23) = 0.20000 range 0 <> 1 - f(g_G23) = 0.010000 range 0 <> 1 - cr(g_G23) = 0.010000 range 0 <> 1 - t(g_G23) = 0.0010000 range 0 <> 1 - - site fractions - xMgM1 = 1 - c - x + c*x - xFeM1 = x + (-c)*x - xCaM1 = c - xAlM2 = 1 - cr - f - 2t - xCrM2 = cr - xFe3M2 = f - xMgM2 = t - xTiM2 = t - - proportions - py = 1 - c - cr - x - 4t + c*x - alm = x + (-c)*x - gr = c - f - andr = f - knr = cr - tig = 4t - - ideal mixing activities - py = xMgM1**3*xAlM2**2 - alm = xFeM1**3*xAlM2**2 - gr = xCaM1**3*xAlM2**2 - andr = xCaM1**3*xFe3M2**2 - knr = xMgM1**3*xCrM2**2 - tig = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2) - - non-ideality by van laar - W(py,alm) = 4 + 0.1*P - W(py,gr) = 45.4 - 0.01*T + 0.04*P - W(py,andr) = 107 - 0.01*T - 0.036*P - W(py,knr) = 2 - W(py,tig) = 0 - W(alm,gr) = 17 - 0.01*T + 0.1*P - W(alm,andr) = 65 - 0.01*T + 0.039*P - W(alm,knr) = 8.2 + 0.01*P - W(alm,tig) = 0 - W(gr,andr) = 2 - W(gr,knr) = 5 - 0.01*T + 0.18*P - W(gr,tig) = 0 - W(andr,knr) = 63 - 0.01*T + 0.1*P - W(andr,tig) = 0 - W(knr,tig) = 0 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.5 - v(andr) = 2.5 - v(knr) = 1 - v(tig) = 1 - - "make" end-members - knr = knor - tig = py + 1/2 per + 1/2 ru - 1/2 cor + 53.5 - 0.0173*T (make) - -# - ==================================================================== - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol_H18) = 0.10000 range 0 <> 1 - c(ol_H18) = 0.0020000 range 0 <> 1 - Q(ol_H18) = 0.010000 range 0 <> 1 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c*x - xFeM2 = Q + x + (-c)*x - xCaM2 = c - - proportions - mnt = c - fa = -Q + x - fo = 1 - c - Q - x + c*x - cfm = 2Q + (-c)*x - - ideal mixing activities - mnt = xMgM1*xCaM2 - fa = xFeM1*xFeM2 - fo = xMgM1*xMgM2 - cfm = xMgM1*xFeM2 - - non-ideality by symmetric formalism - W(mnt,fa) = 24 - W(mnt,fo) = 38 - W(mnt,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - mnt = mont - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - Orthopyroxene: NCFMASTOCr - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - After: - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900, - with minor modifications to W and ?G^end-member values, especially in Ti- - and Cr-bearing subsystems. - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al - en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 - fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 - fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate - odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 - mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 - cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 - obuf Mg1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 - mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 - ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - c -> xCaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - t -> xTiM1 - cr -> xCrM1 - j -> xNaM2 - -------------------------------------------------- -# - - starting guesses - x(opx_G23) = 0.050000 range 0 <> 1 - y(opx_G23) = 0.0060000 range 0 <> 2 - c(opx_G23) = 0.025000 range 0 <> 1 - Q(opx_G23) = 0.032000 range -1 <> 1 order variable - f(opx_G23) = 0.0010000 range 0 <> 1 - t(opx_G23) = 0.0010000 range 0 <> 1 - cr(opx_G23) = 0.0010000 range 0 <> 1 - j(opx_G23) = 0.0010000 range 0 <> 1 - - site fractions - xMgM1 = 1 - j - Q + t - x - y + j*Q + (-Q)*t + j*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -cr - f + j + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = 1 - c - j + Q - x + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - xFeM2 = -Q + x + j*Q + (-Q)*t + (-c)*x + (-j)*x + Q*y - xCaM2 = c - xNaM2 = j - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - en = 1 - c - j + Q - x - y + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - fs = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - fm = -2Q + 2j*Q + (-2Q)*t + (-c)*x + (-t)*x + 2Q*y + x*y - odi = c - mgts = -cr - f + y - 2t - cren = cr - obuf = 2t - mess = f - ojd = j - - ideal mixing activities - en = xMgM1*xMgM2*xSiT**(1/2) - fs = xFeM1*xFeM2*xSiT**(1/2) - fm = xMgM1*xFeM2*xSiT**(1/2) - odi = xMgM1*xCaM2*xSiT**(1/2) - mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - cren = 1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - obuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4) - mess = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - ojd = xAlM1*xNaM2*xSiT**(1/2) - - non-ideality by van laar - W(en,fs) = 7 - W(en,fm) = 3.5 - W(en,odi) = 29 + 0.15*P - W(en,mgts) = 12.5 - 0.04*P - W(en,cren) = 8 - W(en,obuf) = 6 - W(en,mess) = 8 - W(en,ojd) = 35 - W(fs,fm) = 4.5 - W(fs,odi) = 23 + 0.08*P - W(fs,mgts) = 11 - 0.15*P - W(fs,cren) = 10 - W(fs,obuf) = 7 - W(fs,mess) = 10 - W(fs,ojd) = 35 - W(fm,odi) = 19 + 0.08*P - W(fm,mgts) = 15 - 0.15*P - W(fm,cren) = 12 - W(fm,obuf) = 8 - W(fm,mess) = 12 - W(fm,ojd) = 35 - W(odi,mgts) = 75.5 - 0.84*P - W(odi,cren) = 20 - W(odi,obuf) = 40 - W(odi,mess) = 20 - W(odi,ojd) = 35 - W(mgts,cren) = 2 - W(mgts,obuf) = 10 - W(mgts,mess) = 2 - W(mgts,ojd) = 7 - W(cren,obuf) = 6 - W(cren,mess) = 2 - W(cren,ojd) = -11 - W(obuf,mess) = 6 - W(obuf,ojd) = 20 - W(mess,ojd) = -11 - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(odi) = 1.2 - v(mgts) = 1 - v(cren) = 1 - v(obuf) = 1 - v(mess) = 1 - v(ojd) = 1.2 - - "make" end-members - fm = 1/2 en + 1/2 fs - 6.6 (od) - odi = di + 2.8 + 0.005*P (tran) - cren = mgts + kos - jd - 28.64 + 0.0155*T + 0.02*P (make) - obuf = mgts + 1/2 per + 1/2 ru - 1/2 cor - 3.91 - 0.0051*T + 0.37*P (make) - mess = mgts + acm - jd - 0.07 - 0.089*P (make) - ojd = jd + 18.2 (tran) - -# - ================================================================= - Clinopyroxene: KNCFMASTOCr - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - After: - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900, - with minor modifications to W and ?G^end-member values, especially in Ti- - and Cr-bearing subsystems. - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al - di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 - cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 - cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 - crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 - cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 - cbuf Ca1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 - jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 - cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 - cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate - kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - o -> xFeM2 + xMgM2 - n -> xNaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - c -> xCrM1 - t -> xTiM1 - k -> xKM2 - -------------------------------------------------- -# - - starting guesses - x(cpx_G23) = 0.075000 range 0 <> 1 - y(cpx_G23) = 0.11200 range 0 <> 2 - o(cpx_G23) = 0.050000 range 0 <> 1 - n(cpx_G23) = 0.11000 range 0 <> 1 - Q(cpx_G23) = -0.00050000 range -1 <> 1 order variable - f(cpx_G23) = 0.0010000 range 0 <> 1 - cr(cpx_G23) = 0.0010000 range 0 <> 1 - t(cpx_G23) = 0.0010000 range 0 <> 1 - k(cpx_G23) = 0.0010000 range 0 <> 1 - - site fractions - xMgM1 = 1 - k - n - Q + t - x - y + k*Q + n*Q + (-Q)*t + k*x + n*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -cr - f + k + n + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - xFeM2 = -Q + k*Q + n*Q + (-Q)*t + o*x + Q*y - xCaM2 = 1 - k - n - o - xNaM2 = n - xKM2 = k - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - di = 1 - k - n - o - y - cfs = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - cats = -cr - f + y - 2t - crdi = cr - cess = f - cbuf = 2t - jd = n - cen = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - cfm = -x - 2Q + 2k*Q + 2n*Q + (-2Q)*t + k*x + n*x + o*x + (-t)*x + 2Q*y + x*y - kjd = k - - ideal mixing activities - di = xMgM1*xCaM2*xSiT**(1/2) - cfs = xFeM1*xFeM2*xSiT**(1/2) - cats = 1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - crdi = 1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cess = 1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cbuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4) - jd = xAlM1*xNaM2*xSiT**(1/2) - cen = xMgM1*xMgM2*xSiT**(1/2) - cfm = xMgM1*xFeM2*xSiT**(1/2) - kjd = xAlM1*xKM2*xSiT**(1/2) - - non-ideality by van laar - W(di,cfs) = 25.8 - 0.03*P - W(di,cats) = 13 - 0.06*P - W(di,crdi) = 8 - W(di,cess) = 8 - W(di,cbuf) = 8 - W(di,jd) = 26 - W(di,cen) = 29.8 - 0.03*P - W(di,cfm) = 20.6 - 0.03*P - W(di,kjd) = 26 - W(cfs,cats) = 25 - 0.1*P - W(cfs,crdi) = 38.3 - W(cfs,cess) = 43.3 - W(cfs,cbuf) = 24 - W(cfs,jd) = 24 - W(cfs,cen) = 2.3 - W(cfs,cfm) = 3.5 - W(cfs,kjd) = 24 - W(cats,crdi) = 2 - W(cats,cess) = 2 - W(cats,cbuf) = 6 - W(cats,jd) = 6 - W(cats,cen) = 45.2 - 0.35*P - W(cats,cfm) = 27 - 0.1*P - W(cats,kjd) = 6 - W(crdi,cess) = 2 - W(crdi,cbuf) = 6 - W(crdi,jd) = 3 - W(crdi,cen) = 52.3 - W(crdi,cfm) = 40.3 - W(crdi,kjd) = 3 - W(cess,cbuf) = 6 - W(cess,jd) = 3 - W(cess,cen) = 57.3 - W(cess,cfm) = 45.3 - W(cess,kjd) = 3 - W(cbuf,jd) = 16 - W(cbuf,cen) = 24 - W(cbuf,cfm) = 22 - W(cbuf,kjd) = 16 - W(jd,cen) = 40 - W(jd,cfm) = 26 - W(jd,kjd) = 28 - W(cen,cfm) = 4 - W(cen,kjd) = 40 - W(cfm,kjd) = 40 - - v(di) = 1.2 - v(cfs) = 1 - v(cats) = 1.9 - v(crdi) = 1.9 - v(cess) = 1.9 - v(cbuf) = 1.9 - v(jd) = 1.2 - v(cen) = 1 - v(cfm) = 1 - v(kjd) = 1.2 - - "make" end-members - cfs = fs + 2.1 - 0.002*T + 0.045*P (tran) - crdi = e-cats + kos - jd + 4.85 (make) - cess = e-cats + acm - jd - 3.46 (make) - cbuf = e-cats + 1/2 per + 1/2 ru - 1/2 cor - 20.89 - 0.0012*T + 0.248*P (make) - cen = en + 3.5 - 0.002*T + 0.048*P (tran) - cfm = 1/2 en + 1/2 fs - 1.6 - 0.002*T + 0.0465*P (od) - kjd = jd - abh + e-san + 10.82 + 0.6*P (make) - -# - ==================================================================== - ilmenite - - Weller et al 2023 in prep - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm_W23) = 0.99000 range 0 <> 1 - m(ilm_W23) = 0.20000 range 0 <> 1 - Q(ilm_W23) = 0.40000 range 0 <> 1 order variable - Qt(ilm_W23) = 0.40000 range 0 <> 1 order variable - - site fractions - xFeA = 1/2*i + 1/2*Q + (-1/2*i)*m - xTiA = 1/2*i - 1/2*Qt - xFe3A = 1 - i - xMgA = -1/2*Q + 1/2*Qt + 1/2*i*m - xFeB = 1/2*i - 1/2*Q + (-1/2*i)*m - xTiB = 1/2*i + 1/2*Qt - xFe3B = 1 - i - xMgB = 1/2*Q - 1/2*Qt + 1/2*i*m - - proportions - oilm = Q - dilm = i - Q + (-i)*m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i*m - - ideal mixing activities - oilm = xFeA**(1/2)*xTiB**(1/2) - dilm = 2*xFeA**(1/4)*xTiA**(1/4)*xFeB**(1/4)*xTiB**(1/4) - hm = xFe3A**(1/2)*xFe3B**(1/2) - ogk = xMgA**(1/2)*xTiB**(1/2) - dgk = 2*xTiA**(1/4)*xMgA**(1/4)*xTiB**(1/4)*xMgB**(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 + 0.13*P - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - 0.13*P - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - -# - ================================================================= - clinoamphibole: NCKFMASHTO - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - A M13 M2 M4 T1* V - v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O - tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite - tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite - prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite - glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane - cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite - grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite - a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered - b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered - mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite - kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite - tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite - *use 1/4 entropy of mixing from T-site - - There is little information with which to estimate delH^formation for - any of these end-members in the Holland & Powell dataset. The dataset - value for the end-member tr is assumed to be correct, while the values - for the other end-members are calibrated relative to this during a-x - calibration. - - x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) - y -> xAlM2 - z -> xNaM4 - a -> xKA + xNaA - k -> xKA/(xKA + xNaA) - c -> xCaM4 - f -> xFe3M2 - t -> xTiM2 - Q1 -> x - xFeM13/(xFeM13 + xMgM13) - order variable - Q2 -> x - xFeM2/(xFeM2 + xMgM2) - order variable - -------------------------------------------------- -# - - starting guesses - x(hb_G16) = 0.57500 range 0 <> 1 - y(hb_G16) = 0.65000 range 0 <> 1 - z(hb_G16) = 0.35000 range 0 <> 1 - a(hb_G16) = 0.40000 range 0 <> 1 - k(hb_G16) = 0.10000 range 0 <> 1 - c(hb_G16) = 0.65000 range 0 <> 1 - f(hb_G16) = 0.10000 range 0 <> 1 - t(hb_G16) = 0.10000 range 0 <> 1 - Q1(hb_G16) = 0.027600 range -1 <> 1 order variable - Q2(hb_G16) = 0.27500 range -1 <> 1 order variable - - site fractions - xvA = 1 - a - xNaA = a + (-a)*k - xKA = a*k - xMgM13 = 1 + Q1 - x - xFeM13 = -Q1 + x - xMgM2 = 1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y - xFeM2 = -Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y - xAlM2 = y - xFe3M2 = f - xTiM2 = t - xCaM4 = c - xMgM4 = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z - xFeM4 = Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z - xNaM4 = z - xSiT1 = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a - xAlT1 = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a - xOHV = 1 - t - xOV = t - - proportions - tr = -1/2*a + c - f - t - y + z - tsm = -1/2*a + f + y - z - prgm = a + (-a)*k - glm = -f + z - cumm = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z - grnm = x - 2Q2 - 5/2*Q1 + 2f*Q2 + 2Q2*t + c*x + (-f)*x + (-t)*x + 2Q2*y + (-x)*y + x*z - a = Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z - b = 2Q2 + 3/2*Q1 + (-2f)*Q2 + (-2Q2)*t + (-c)*x + f*x + t*x + (-2Q2)*y + x*y + (-x)*z - mrb = f - kprg = a*k - tts = t - - ideal mixing activities - tr = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2 - tsm = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - prgm = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - glm = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2 - cumm = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2 - grnm = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 - a = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 - b = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2 - mrb = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2 - kprg = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - tts = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2 - - non-ideality by van laar - W(tr,tsm) = 20 - W(tr,prgm) = 25 - W(tr,glm) = 65 - W(tr,cumm) = 45 - W(tr,grnm) = 75 - W(tr,a) = 57 - W(tr,b) = 63 - W(tr,mrb) = 52 - W(tr,kprg) = 30 - W(tr,tts) = 85 - W(tsm,prgm) = -40 - W(tsm,glm) = 25 - W(tsm,cumm) = 70 - W(tsm,grnm) = 80 - W(tsm,a) = 70 - W(tsm,b) = 72.5 - W(tsm,mrb) = 20 - W(tsm,kprg) = -40 - W(tsm,tts) = 35 - W(prgm,glm) = 50 - W(prgm,cumm) = 90 - W(prgm,grnm) = 106.7 - W(prgm,a) = 94.8 - W(prgm,b) = 94.8 - W(prgm,mrb) = 40 - W(prgm,kprg) = 8 - W(prgm,tts) = 15 - W(glm,cumm) = 100 - W(glm,grnm) = 113.5 - W(glm,a) = 100 - W(glm,b) = 111.2 - W(glm,mrb) = 0 - W(glm,kprg) = 54 - W(glm,tts) = 75 - W(cumm,grnm) = 33 - W(cumm,a) = 18 - W(cumm,b) = 23 - W(cumm,mrb) = 80 - W(cumm,kprg) = 87 - W(cumm,tts) = 100 - W(grnm,a) = 12 - W(grnm,b) = 8 - W(grnm,mrb) = 91 - W(grnm,kprg) = 96 - W(grnm,tts) = 65 - W(a,b) = 20 - W(a,mrb) = 80 - W(a,kprg) = 94 - W(a,tts) = 95 - W(b,mrb) = 90 - W(b,kprg) = 94 - W(b,tts) = 95 - W(mrb,kprg) = 50 - W(mrb,tts) = 50 - W(kprg,tts) = 35 - - v(tr) = 1 - v(tsm) = 1.5 - v(prgm) = 1.7 - v(glm) = 0.8 - v(cumm) = 1 - v(grnm) = 1 - v(a) = 1 - v(b) = 1 - v(mrb) = 0.8 - v(kprg) = 1.7 - v(tts) = 1.5 - - "make" end-members - tsm = ts + 10 (mod) - prgm = parg - 10 (mod) - glm = gl - 3 (mod) - grnm = grun - 3 (mod) - a = 3/7 cumm + 4/7 grun - 11.2 (od) - b = 2/7 cumm + 5/7 grun - 13.8 (od) - mrb = gl - gr + andr - kprg = mu - pa + parg - 7.06 + 0.02*T (make) - tts = - 2 dsp + 2 ru + ts + 95 (make) - -# - ================================================================= - biotite: KFMASHTO - - Green, ECR, Powell, R, Holland, TJB, Riel, N and Weller, O - Corrections to recently published thermodynamic models for silicate melt. - Journal of Petrology, submitted - - After: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286 - (some changes to W and delG^end-member values). - - - E-m Formula Mixing sites - M3 M12 T V - Mg Fe Fe3 Ti Al Mg Fe Si Al OH O - phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 - annm KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 - obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate - eas KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 - tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 - fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 - - - x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) - y -> xAlM3 - f -> xFe3M3 - t -> xTiM3 - Q -> 3 (x - xFeM12) - order variable - -------------------------------------------------- -# - - starting guesses - x(bi_G23) = 0.35000 range 0 <> 1 - y(bi_G23) = 0.25000 range 0 <> 1 - f(bi_G23) = 0.040000 range 0 <> 1 - t(bi_G23) = 0.17000 range 0 <> 1 - Q(bi_G23) = 0.25000 range 0 <> 1 order variable - - site fractions - xMgM3 = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y - xFeM3 = x + 2/3*Q + (-f)*x + (-t)*x + (-x)*y - xFe3M3 = f - xTiM3 = t - xAlM3 = y - xMgM12 = 1 + 1/3*Q - x - xFeM12 = -1/3*Q + x - xSiT = 1/2 - 1/2*f - 1/2*y - xAlT = 1/2 + 1/2*f + 1/2*y - xOHV = 1 - t - xOV = t - - proportions - phl = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y - annm = -1/3*Q + x - obi = Q + (-f)*x + (-t)*x + (-x)*y - eas = y - tbi = t - fbi = f - - ideal mixing activities - phl = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2 - annm = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2 - obi = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2 - eas = xAlM3*xMgM12**2*xAlT**2*xOHV**2 - tbi = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2 - fbi = xFe3M3*xMgM12**2*xAlT**2*xOHV**2 - - non-ideality by symmetric formalism - W(phl,annm) = 12 - W(phl,obi) = 4 - W(phl,eas) = 10 - W(phl,tbi) = 30 - W(phl,fbi) = 14 - W(annm,obi) = 8 - W(annm,eas) = 0 - W(annm,tbi) = 32 - W(annm,fbi) = 5 - W(obi,eas) = 7 - W(obi,tbi) = 24 - W(obi,fbi) = 6 - W(eas,tbi) = 40 - W(eas,fbi) = 1 - W(tbi,fbi) = 40 - - "make" end-members - annm = ann - 3 (mod) - obi = 1/3 ann + 2/3 phl - 6 (od) - eas = east + 2.2 (mod) - tbi = - br + phl + ru + 55 (make) - fbi = 1/2 east + acm - jd - 3 (make) - -# - ================================================================= - epidote: CFASHO - - Holland, TJB & Powell, R (2011). An improved and - extended internally consistent thermodynamic dataset - for phases of petrological interest, involving a - new equation of state for solids. - Journal of Metamorphic Geology, 29, 333-383. - - E-m Formula Mixing sites - M1 M3 - Al Fe3 Al Fe3 - cz Ca2Al3Si3O12(OH) 1 0 1 0 - ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member - fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 - - f -> (xFe3M1+xFe3M3)/2 - Q -> f - xFe3M1 - order variable - -------------------------------------------------- -# - - starting guesses - f(ep_H11) = 0.10000 range 0 <> 1 - Q(ep_H11) = 0.20000 range 0 <> 0.5 order variable - - site fractions - xFeM1 = f - Q - xAlM1 = 1 - f + Q - xFeM3 = f + Q - xAlM3 = 1 - f - Q - - proportions - cz = 1 - f - Q - ep = 2Q - fep = f - Q - - ideal mixing activities - cz = xAlM1*xAlM3 - ep = xAlM1*xFeM3 - fep = xFeM1*xFeM3 - - non-ideality by symmetric formalism - W(cz,ep) = 1 - W(cz,fep) = 3 - W(ep,fep) = 1 - -# - ================================================================= - Cordierite: FMASH - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - X H - Fe Mg H2O v - crd Mg2Al4Si5O18 0 2 0 1 - fcrd Fe2Al4Si5O18 2 0 0 1 - hcrd Mg2Al4Si5O17(OH)2 0 2 1 0 - - x -> xFeX/(xFeX + xMgX) - h -> xH2OH - -------------------------------------------------- -# - - starting guesses - x(cd_H18) = 0.30000 range 0 <> 1 - h(cd_H18) = 0.70000 range 0 <> 1 - - site fractions - xFeX = x - xMgX = 1 - x - xH2OH = h - xvH = 1 - h - - proportions - crd = 1 - h - x - fcrd = x - hcrd = h - - ideal mixing activities - crd = xMgX**2*xvH - fcrd = xFeX**2*xvH - hcrd = xMgX**2*xH2OH - - non-ideality by symmetric formalism - W(crd,fcrd) = 2.5 - W(crd,hcrd) = 0 - W(fcrd,hcrd) = 2 - diff --git a/python/input_database_TC/igneous_set_full_descriptions_NewForm.txt b/python/input_database_TC/igneous_set_full_descriptions_NewForm.txt deleted file mode 100755 index c4c52df0..00000000 --- a/python/input_database_TC/igneous_set_full_descriptions_NewForm.txt +++ /dev/null @@ -1,1730 +0,0 @@ -# - ==================================================================== - IGNEOUS SET in NCKFMASHTOCr - - checked and uploaded 23-01-2022 by ecrg - (see 0_version_notes.txt) - - use with tc-ds633.txt - tc350 and upwards - - File history: - - first provided as tc-KNCFMASTOCr.txt via - Tim Holland's website, June 2018 - - updated Apr2019 to correct minor inconsistencies - between system files - - reformatted Dec 2019 by ecrg: - - tc350-compatibility - - Cbar1 and Ibar plag now named plc, pli - - 07-20 en-odi modification (see version notes for details) - - 10-20: - adjustments to opx, cpx x-eos parameterisation - (see version notes for details) - - corrections/elaboration to headers of liq, fl, cpx - - 01-22: addition of the Holland Green & Powell (2021) ternary - feldspar x-eos to replace pli, plc and ksp - - 12-22: replacement of ilm x-eos by TJBH 2019 - - phases: liq fl pl4tr k4tr pli plc ol ksp mu bi g ep cd opx cpx spn hb ilm - ==================================================================== -# -# - ================================================================= - Silicate melt (hydrous): KNCFMASHTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. - Journal of Petrology 59, 881-900. DOI: 10.1093/petrology/egy048. - - E-m Formula Mixing sites - M F A V - Al Ca Mg_4 Fe_4 AlSi_2 AlSi Si Si_2 Si_4 Cr Ti Fe3 CaAl_2Si Na K v_2 H_2 - q4L Si4O8 0 0 0 0 1 0 0 0 0 1 0 - sl1L Al2SiO5 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 - wo1L CaSiO3 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 - fo2L Mg4Si2O8 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 - fa2L Fe4Si2O8 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 - jdL NaAlSi2O6 1 0 0 0 0 0 0 0 0 1 0 1 0 - hmL FeO1.5 0 0 0 0 0 0 0 1 0 1 0 - ekL CrO1.5 0 0 0 0 0 1 0 0 0 1 0 - tiL TiO2 0 0 0 0 0 0 1 0 0 1 0 - kjL KAlSi2O6 1 0 0 0 0 0 0 0 0 0 1 1 0 - ctL CaAl2SiO6* 0 0 0 0 0 0 0 0 1 1 0 - modifies speciation - h2o1L H2O 0 1 - - wo -> CaSiO3 / denom - sl -> Al2SiO5 / denom - fo -> Mg4Si2O8 / denom - fa -> Fe4Si2O8 / denom - jd -> NaAlSi2O6 / denom - hm -> FeO1.5 / denom - ek -> CrO1.5 / denom - ti -> TiO2 / denom - kj -> KAlSi2O6 / denom - h2o -> H2O / denom - yctL -> CaAl2SiO6 / denom - speciation variable - - where denom = Si4O8 + Al2SiO5 + CaSiO3 + Mg4Si2O8 + Fe4Si2O8 + - NaAlSi2O6 + FeO1.5 + CrO1.5 + TiO2 + KAlSi2O6 + H2O + CaAl2SiO6 - - *The CaAl2SiO6 species, ctL, is made via the reaction ctL = woL + sl1L - 1/4 q4L - - -------------------------------------------------- -# - - starting guesses - wo(L) = 0.20000 - sl(L) = 0.20000 - fo(L) = 0.10000 - fa(L) = 0.10000 - jd(L) = 0.050000 - hm(L) = 0.0010000 - ek(L) = 0.0010000 - ti(L) = 0.0010000 - kj(L) = 0.0010000 - yct(L) = 0.0010000 order variable - h2o(L) = 0.0010000 - - site fractions - pq = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3ek - 3fa - 3fo - 3hm - 3jd - 3kj - 3sl - 3ti - 3wo - 3h2o) - psl = sl + 3/4*yct*sl + (-yct) - pwo = wo + 3/4*yct*wo + (-yct) - pjd = jd + 3/4*yct*jd - phm = hm + 3/4*yct*hm - pek = ek + 3/4*yct*ek - pti = ti + 3/4*yct*ti - pkj = kj + 3/4*yct*kj - pct = yct - pol = fo + fa + 3/4*yct*(fo + fa) - sumT = 1 - h2o + (-3/4*yct)*h2o - mgM = 4fo - feM = 4fa - CaM = wo - AlM = sl - sumM = 4fo + 4fa + sl + wo - xh = h2o - xv = 1 - h2o - - proportions - q4L = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3ek - 3fa - 3fo - 3hm - 3jd - 3kj - 3sl - 3ti - 3wo - 3h2o) - sl1L = sl + 3/4*yct*sl + (-yct) - wo1L = wo + 3/4*yct*wo + (-yct) - fo2L = fo + 3/4*yct*fo - fa2L = fa + 3/4*yct*fa - jdL = jd + 3/4*yct*jd - hmL = hm + 3/4*yct*hm - ekL = ek + 3/4*yct*ek - tiL = ti + 3/4*yct*ti - kjL = kj + 3/4*yct*kj - ctL = yct - h2o1L = h2o + 3/4*yct*h2o - - ideal mixing activities - q4L = xv**2*sumT**-1*pq - sl1L = xv**2*sumT**-1*psl*AlM*sumM**-1 - wo1L = xv**2*sumT**-1*pwo*CaM*sumM**-1 - fo2L = xv**2*sumT**-1*pol*mgM**4*sumM**-4 - fa2L = xv**2*sumT**-1*pol*feM**4*sumM**-4 - jdL = xv**2*sumT**-1*pjd - hmL = xv**2*sumT**-1*phm - ekL = xv**2*sumT**-1*pek - tiL = xv**2*sumT**-1*pti - kjL = xv**2*sumT**-1*pkj - ctL = xv**2*sumT**-1*pct - h2o1L = xh**2 - - non-ideality by van laar - W(q4L,sl1L) = 9.5 - 0.1*P - W(q4L,wo1L) = -10.3 - W(q4L,fo2L) = -26.5 - 3.12*P - W(q4L,fa2L) = -12 - 0.55*P - W(q4L,jdL) = -15.1 - 0.13*P - W(q4L,hmL) = 20 - W(q4L,ekL) = 0 - W(q4L,tiL) = 24.6 - W(q4L,kjL) = -17.8 - 0.05*P - W(q4L,ctL) = -14.6 - W(q4L,h2o1L) = 17.8 - 0.61*P - W(sl1L,wo1L) = -26.5 + 0.85*P - W(sl1L,fo2L) = 2.2 - W(sl1L,fa2L) = 2.5 - W(sl1L,jdL) = 16.8 - W(sl1L,hmL) = -5 - W(sl1L,ekL) = 0 - W(sl1L,tiL) = 15.2 - 0.04*P - W(sl1L,kjL) = 7 - W(sl1L,ctL) = 4 - W(sl1L,h2o1L) = 23.7 - 0.94*P - W(wo1L,fo2L) = 25.5 + 0.11*P - W(wo1L,fa2L) = 14 - W(wo1L,jdL) = -1.2 - W(wo1L,hmL) = 0 - W(wo1L,ekL) = 0 - W(wo1L,tiL) = 18 - W(wo1L,kjL) = -1.1 - W(wo1L,ctL) = 9.5 - W(wo1L,h2o1L) = 40.3 - 0.86*P - W(fo2L,fa2L) = 18 - W(fo2L,jdL) = 1.5 - W(fo2L,hmL) = 0 - W(fo2L,ekL) = 0 - W(fo2L,tiL) = 7.5 - W(fo2L,kjL) = 3 - W(fo2L,ctL) = -5.6 - W(fo2L,h2o1L) = 9.4 - 1.58*P - W(fa2L,jdL) = 7.5 - 0.05*P - W(fa2L,hmL) = -30 - W(fa2L,ekL) = 0 - W(fa2L,tiL) = 6.7 - W(fa2L,kjL) = 10 - W(fa2L,ctL) = -6.5 - W(fa2L,h2o1L) = 9.2 - 1.58*P - W(jdL,hmL) = 10 - W(jdL,ekL) = 0 - W(jdL,tiL) = 16.5 + 0.14*P - W(jdL,kjL) = -5.9 - W(jdL,ctL) = 7.6 - W(jdL,h2o1L) = -8.3 - 0.06*P - W(hmL,ekL) = 0 - W(hmL,tiL) = 0 - W(hmL,kjL) = 10 - W(hmL,ctL) = 0 - W(hmL,h2o1L) = 60 - 0.66*P - W(ekL,tiL) = 0 - W(ekL,kjL) = 0 - W(ekL,ctL) = 0 - W(ekL,h2o1L) = 30 - 0.66*P - W(tiL,kjL) = 9 - W(tiL,ctL) = 0 - W(tiL,h2o1L) = 30 - 0.6*P - W(kjL,ctL) = -5.6 - W(kjL,h2o1L) = -0.1 + 0.22*P - W(ctL,h2o1L) = 17.3 + 0.05*P - - v(q4L) = 100 - v(sl1L) = 120 - v(wo1L) = 140 - v(fo2L) = 240 - v(fa2L) = 100 - v(jdL) = 120 - v(hmL) = 100 - v(ekL) = 100 - v(tiL) = 100 - v(kjL) = 100 - v(ctL) = 100 - v(h2o1L) = 100 - - "make" end-members - q4L = 4 qL + 0.22 - 0.059*P (mod) - sl1L = silL + 6.2 - 0.318*P (mod) - wo1L = woL - 0.45 - 0.114*P (mod) - fo2L = 2 foL + 8.67 - 0.131*P (mod) - fa2L = 2 faL + 13.7 - 0.055*P (mod) - jdL = abL - qL + 12.19 - 0.089*P (make) - hmL = 1/2 hemL + 3.3 - 0.032*P (mod) - ekL = 1/2 eskL + 24.85 + 0.245*P (mod) - tiL = ruL + 5.58 - 0.489*P (mod) - kjL = kspL - qL + 11.98 - 0.21*P (make) - ctL = woL + silL - qL - 108.3 + 0.055*T + 0.053*P (make) - h2o1L = h2oL + 3.2 - 0.0039*T + 0.00087*P (mod) - -# - ================================================================= - Aqueous fluid: KNCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology 59, 881-900. - - All end-members except H2O mix together on one "site" as simple - molecular mixing units. H2O occupies a second mixing unit with - its entropic contribution doubled. - - End-members other than H2O are constructed by modifying the - properties of "melt end-members". However the model does not allow - for complete solution between silicate melt and aqueous fluid. - - wo -> CaSiO3 / denom - sl -> Al2SiO5 / denom - fo -> Mg4Si2O8 / denom - fa -> Fe4Si2O8 / denom - jd -> NaAlSi2O6 / denom - hm -> FeO1.5 / denom - ek -> CrO1.5 / denom - ti -> TiO2 / denom - kj -> KAlSi2O6 / denom - h2o -> H2O / denom - - where denom = Si4O8 + Al2SiO5 + CaSiO3 + Mg4Si2O8 + Fe4Si2O8 + - NaAlSi2O6 + FeO1.5 + CrO1.5 + TiO2 + KAlSi2O6 + H2O - - -------------------------------------------------- -# - - starting guesses - wo(fl) = 0.0020000 - sl(fl) = 0.0020000 - fo(fl) = 0.0020000 - fa(fl) = 0.0020000 - jd(fl) = 0.0020000 - hm(fl) = 0.0010000 - ek(fl) = 0.0010000 - ti(fl) = 0.0010000 - kj(fl) = 0.0020000 - h2o(fl) = 0.95000 - - site fractions - pq = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o - psl = sl - pwo = wo - pfo = fo - pfa = fa - pjd = jd - phm = hm - pek = ek - pti = ti - pkj = kj - ph2o = h2o - fac = 1 - h2o - - proportions - qfL = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o - slfL = sl - wofL = wo - fofL = fo - fafL = fa - jdfL = jd - hmfL = hm - ekfL = ek - tifL = ti - kjfL = kj - H2O = h2o - - ideal mixing activities - qfL = fac*pq - slfL = fac*psl - wofL = fac*pwo - fofL = fac*pfo - fafL = fac*pfa - jdfL = fac*pjd - hmfL = fac*phm - ekfL = fac*pek - tifL = fac*pti - kjfL = fac*pkj - H2O = ph2o**2 - - non-ideality by symmetric formalism - W(qfL,slfL) = 0 - W(qfL,wofL) = 0 - W(qfL,fofL) = 0 - W(qfL,fafL) = 0 - W(qfL,jdfL) = 0 - W(qfL,hmfL) = 0 - W(qfL,ekfL) = 0 - W(qfL,tifL) = 0 - W(qfL,kjfL) = 0 - W(qfL,H2O) = 59 - 0.82*P - W(slfL,wofL) = 0 - W(slfL,fofL) = 0 - W(slfL,fafL) = 0 - W(slfL,jdfL) = 0 - W(slfL,hmfL) = 0 - W(slfL,ekfL) = 0 - W(slfL,tifL) = 0 - W(slfL,kjfL) = 0 - W(slfL,H2O) = 57.6 - 0.8*P - W(wofL,fofL) = 0 - W(wofL,fafL) = 0 - W(wofL,jdfL) = 0 - W(wofL,hmfL) = 0 - W(wofL,ekfL) = 0 - W(wofL,tifL) = 0 - W(wofL,kjfL) = 0 - W(wofL,H2O) = 72.2 - 0.67*P - W(fofL,fafL) = 0 - W(fofL,jdfL) = 0 - W(fofL,hmfL) = 0 - W(fofL,ekfL) = 0 - W(fofL,tifL) = 0 - W(fofL,kjfL) = 0 - W(fofL,H2O) = 71.7 - 1.1*P - W(fafL,jdfL) = 0 - W(fafL,hmfL) = 0 - W(fafL,ekfL) = 0 - W(fafL,tifL) = 0 - W(fafL,kjfL) = 0 - W(fafL,H2O) = 71.7 - 1.1*P - W(jdfL,hmfL) = 0 - W(jdfL,ekfL) = 0 - W(jdfL,tifL) = 0 - W(jdfL,kjfL) = 0 - W(jdfL,H2O) = 57 - 0.79*P - W(hmfL,ekfL) = 0 - W(hmfL,tifL) = 0 - W(hmfL,kjfL) = 0 - W(hmfL,H2O) = 73 - 0.66*P - W(ekfL,tifL) = 0 - W(ekfL,kjfL) = 0 - W(ekfL,H2O) = 73 - 0.66*P - W(tifL,kjfL) = 0 - W(tifL,H2O) = 75 - 0.67*P - W(kjfL,H2O) = 44.9 - 1.19*P - - "make" end-members - qfL = 4 qL + 2.1 - 0.051*P (make) - slfL = silL + 6.72 - 0.313*P (make) - wofL = woL + 0.22 - 0.12*P (make) - fofL = 2 foL + 8.59 - 0.136*P (make) - fafL = 2 faL + 13.56 - 0.052*P (make) - jdfL = abL - qL + 12.32 - 0.099*P (make) - hmfL = 1/2 hemL + 4.05 - 0.077*P (make) - ekfL = 1/2 eskL + 24.75 + 0.245*P (make) - tifL = ruL + 5.6 - 0.489*P (make) - kjfL = kspL - qL + 12.88 - 0.227*P (make) - -# - ================================================================= - ternary feldspar, 4TR model, with plagioclase-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - ca -> xCaA - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl4tr) = 0.80000 - k(pl4tr) = 0.030000 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - ternary feldspar, 4TR model, with K-feldspar-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - na -> xNaA - ca -> xCaA - ------------------------------------------------- -# - - starting guesses - na(k4tr) = 0.030000 - ca(k4tr) = 0.80000 - - site fractions - xNaA = na - xCaA = ca - xKA = 1 - na - ca - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = na - an = ca - san = 1 - na - ca - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - ternary plagioclase: Ibar1 ASF - - REPLACED BY PL4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abhI NaAlSi3O8 0 1 0 - an CaAl2Si2O8 0 0 1 - - ca -> xCa - k -> xK - -------------------------------------------------- -# - - starting guesses - ca(pli) = 0.80000 - k(pli) = 0.030000 - - site fractions - xK = k - xNa = 1 - k - ca - xCa = ca - - proportions - abhI = 1 - k - ca - an = ca - san = k - - ideal mixing activities - abhI = xNa - an = xCa - san = xK - - non-ideality by van laar - W(abhI,an) = 15 - W(abhI,san) = 25.1 - 0.0108*T + 0.338*P - W(an,san) = 40 - - v(abhI) = 0.643 - v(an) = 1 - v(san) = 1 - - "make" end-members - abhI = abh + 0.57 - 0.00412*T (tran) - -# - ================================================================= - ternary plagioclase: Cbar1 ASF - - REPLACED BY PL4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abh NaAlSi3O8 0 1 0 - anC CaAl2Si2O8 0 0 1 - - ca -> xCa - k -> xK - -------------------------------------------------- -# - - starting guesses - ca(plc) = 0.20000 - k(plc) = 0.030000 - - site fractions - x(K) = k - x(Na) = 1 - k - ca - x(Ca) = ca - - proportions - abh = 1 - k - ca - anC = ca - san = k - - ideal mixing activities - abh = x(Na) - anC = x(Ca) - san = x(K) - - non-ideality by van laar - W(abh,anC) = 3.1 - W(abh,san) = 25.1 - 0.0108*T + 0.338*P - W(anC,san) = 40 - - v(abh) = 0.643 - v(anC) = 1 - v(san) = 1 - - "make" end-members - anC = e-an + 7.03 - 0.00466*T (tran) - -# - ================================================================= - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol) = 0.10000 - c(ol) = 0.0020000 - Q(ol) = 0.010000 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c*x - xFeM2 = Q + x + (-c)*x - xCaM2 = c - - proportions - mont = c - fa = -Q + x - fo = 1 - c - Q - x + c*x - cfm = 2Q + (-c)*x - - ideal mixing activities - mont = xMgM1*xCaM2 - fa = xFeM1*xFeM2 - fo = xMgM1*xMgM2 - cfm = xMgM1*xFeM2 - - non-ideality by symmetric formalism - W(mont,fa) = 24 - W(mont,fo) = 38 - W(mont,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - ternary ksp (Cbar1 ASF): NCKAS - - REPLACED BY K4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abh NaAlSi3O8 0 1 0 - anC CaAl2Si2O8 0 0 1 - - na -> xNa - ca -> xCa - -------------------------------------------------- -# - - starting guesses - na(ksp) = 0.10000 - ca(ksp) = 0.0040000 - - site fractions - xK = 1 - ca - na - xNa = na - xCa = ca - - proportions - san = 1 - ca - na - abh = na - anC = ca - - ideal mixing activities - san = xK - abh = xNa - anC = xCa - - non-ideality by van laar - W(san,abh) = 25.1 - 0.0108*T + 0.338*P - W(san,anC) = 40 - W(abh,anC) = 3.1 - - v(san) = 1 - v(abh) = 0.643 - v(anC) = 1 - - "make" end-members - anC = e-an + 7.03 - 0.00466*T (tran) - -# - ================================================================= - muscovite: NCKFMASHO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - coded by axe attack on 14 August 2013 - - - E-m Formula Mixing sites - A M2A M2B T1 - K Na Ca Mg Fe Al Al Fe3 Si Al - mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 - cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 - fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 - pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 - mam CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 - fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 - - x -> xFeM2A/(xFeM2A + xMgM2A) - y -> xAlM2A - f -> xFe3M2B - n -> xNaA - c -> xCaA - -------------------------------------------------- -# - - starting guesses - x(mu) = 0.25000 - y(mu) = 0.60000 - f(mu) = 0.17000 - n(mu) = 0.060000 - c(mu) = 0.0040000 - - site fractions - xKA = 1 - c - n - xNaA = n - xCaA = c - xMgM2A = 1 - x - y + x*y - xFeM2A = x + (-x)*y - xAlM2A = y - xAlM2B = 1 - f - xFe3M2B = f - xSiT1 = 1 - 1/2*c - 1/2*y - xAlT1 = 1/2*c + 1/2*y - - proportions - mu = -c - f - n + y - cel = 1 - x - y + x*y - fcel = x + (-x)*y - pa = n - mam = c - fmu = f - - ideal mixing activities - mu = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1 - cel = xKA*xMgM2A*xAlM2B*xSiT1**2 - fcel = xKA*xFeM2A*xAlM2B*xSiT1**2 - pa = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1 - mam = xCaA*xAlM2A*xAlM2B*xAlT1**2 - fmu = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1 - - non-ideality by van laar - W(mu,cel) = 0 + 0.2*P - W(mu,fcel) = 0 + 0.2*P - W(mu,pa) = 10.12 + 0.0034*T + 0.353*P - W(mu,mam) = 35 - W(mu,fmu) = 0 - W(cel,fcel) = 0 - W(cel,pa) = 45 + 0.25*P - W(cel,mam) = 50 - W(cel,fmu) = 0 - W(fcel,pa) = 45 + 0.25*P - W(fcel,mam) = 50 - W(fcel,fmu) = 0 - W(pa,mam) = 15 - W(pa,fmu) = 30 - W(mam,fmu) = 35 - - v(mu) = 0.63 - v(cel) = 0.63 - v(fcel) = 0.63 - v(pa) = 0.37 - v(mam) = 0.63 - v(fmu) = 0.63 - - "make" end-members - mam = ma + 6.5 (mod) - fmu = 1/2 andr - 1/2 gr + mu + 25 (make) - -# - ================================================================= - biotite: KFMASHTO - - Variant on the model of - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286 - (some changes to W and DQF values). - - - E-m Formula Mixing sites - M3 M12 T V - Mg Fe Fe3 Ti Al Mg Fe Si Al OH O - phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 - annm KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 - obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate - east KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 - tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 - fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 - - - x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) - y -> xAlM3 - f -> xFe3M3 - t -> xTiM3 - Q -> 3 (x - xFeM12) - order variable - -------------------------------------------------- -# - - starting guesses - x(bi) = 0.35000 - y(bi) = 0.25000 - f(bi) = 0.040000 - t(bi) = 0.17000 - Q(bi) = 0.25000 order variable - - site fractions - xMgM3 = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y - xFeM3 = x + 2/3*Q + (-f)*x + (-t)*x + (-x)*y - xFe3M3 = f - xTiM3 = t - xAlM3 = y - xMgM12 = 1 + 1/3*Q - x - xFeM12 = -1/3*Q + x - xSiT = 1/2 - 1/2*f - 1/2*y - xAlT = 1/2 + 1/2*f + 1/2*y - xOHV = 1 - t - xOV = t - - proportions - phl = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y - annm = -1/3*Q + x - obi = Q + (-f)*x + (-t)*x + (-x)*y - east = y - tbi = t - fbi = f - - ideal mixing activities - phl = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2 - annm = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2 - obi = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2 - east = xAlM3*xMgM12**2*xAlT**2*xOHV**2 - tbi = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2 - fbi = xFe3M3*xMgM12**2*xAlT**2*xOHV**2 - - non-ideality by symmetric formalism - W(phl,annm) = 12 - W(phl,obi) = 4 - W(phl,east) = 10 - W(phl,tbi) = 30 - W(phl,fbi) = 8 - W(annm,obi) = 8 - W(annm,east) = 5 - W(annm,tbi) = 32 - W(annm,fbi) = 13.6 - W(obi,east) = 7 - W(obi,tbi) = 24 - W(obi,fbi) = 5.6 - W(east,tbi) = 40 - W(east,fbi) = 1 - W(tbi,fbi) = 40 - - "make" end-members - annm = ann - 6 (mod) - obi = 1/3 ann + 2/3 phl - 6 (od) - tbi = - br + phl + ru + 55 (make) - fbi = 1/2 andr + east - 1/2 gr - 3 (make) - -# - ================================================================= - garnet: CFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Ca Al Cr Fe3 Mg Ti - py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 - alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 - gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 - andr Ca3Fe2Si3O12 0 0 3 0 0 2 0 0 - knom Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 - tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 - - x -> xFeM1/(xFeM1 + xMgM1) - c -> xCaM1 - f -> xFe3M2 - cr -> xCrM2 - t -> xTiM2 - -------------------------------------------------- -# - - starting guesses - x(g) = 0.30000 - c(g) = 0.20000 - f(g) = 0.010000 - cr(g) = 0.010000 - t(g) = 0.0010000 - - site fractions - xMgM1 = 1 - c - x + c*x - xFeM1 = x + (-c)*x - xCaM1 = c - xAlM2 = 1 - cr - f - 2t - xCrM2 = cr - xFe3M2 = f - xMgM2 = t - xTiM2 = t - - proportions - py = 1 - c - cr - x - 4t + c*x - alm = x + (-c)*x - gr = c - f - andr = f - knom = cr - tig = 4t - - ideal mixing activities - py = xMgM1**3*xAlM2**2 - alm = xFeM1**3*xAlM2**2 - gr = xCaM1**3*xAlM2**2 - andr = xCaM1**3*xFe3M2**2 - knom = xMgM1**3*xCrM2**2 - tig = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2) - - non-ideality by van laar - W(py,alm) = 4 + 0.1*P - W(py,gr) = 45.4 - 0.01*T + 0.04*P - W(py,andr) = 107 - 0.01*T - 0.036*P - W(py,knom) = 2 - W(py,tig) = 0 - W(alm,gr) = 17 - 0.01*T + 0.1*P - W(alm,andr) = 65 - 0.01*T + 0.039*P - W(alm,knom) = 6 + 0.01*P - W(alm,tig) = 0 - W(gr,andr) = 2 - W(gr,knom) = 1 - 0.01*T + 0.18*P - W(gr,tig) = 0 - W(andr,knom) = 63 - 0.01*T + 0.1*P - W(andr,tig) = 0 - W(knom,tig) = 0 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.5 - v(andr) = 2.5 - v(knom) = 1 - v(tig) = 1 - - "make" end-members - knom = knor + 18.2 (mod) - tig = py + 1/2 per + 1/2 ru - 1/2 cor + 46.7 - 0.0173*T (make) - -# - ================================================================= - epidote: CFASHO - - Holland, TJB & Powell, R (2011). An improved and - extended internally consistent thermodynamic dataset - for phases of petrological interest, involving a - new equation of state for solids. - Journal of Metamorphic Geology, 29, 333-383. - - E-m Formula Mixing sites - M1 M3 - Al Fe3 Al Fe3 - cz Ca2Al3Si3O12(OH) 1 0 1 0 - ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member - fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 - - f -> (xFe3M1+xFe3M3)/2 - Q -> f - xFe3M1 - order variable - -------------------------------------------------- -# - - starting guesses - f(ep) = 0.10000 - Q(ep) = 0.20000 range 0 <> 0.5 order variable - - site fractions - xFeM1 = f - Q - xAlM1 = 1 - f + Q - xFeM3 = f + Q - xAlM3 = 1 - f - Q - - proportions - cz = 1 - f - Q - ep = 2Q - fep = f - Q - - ideal mixing activities - cz = xAlM1*xAlM3 - ep = xAlM1*xFeM3 - fep = xFeM1*xFeM3 - - non-ideality by symmetric formalism - W(cz,ep) = 1 - W(cz,fep) = 3 - W(ep,fep) = 1 - -# - ================================================================= - Cordierite: FMASH - - Reparameterised in - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - from - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - E-m Formula Mixing sites - X H - Fe Mg H2O v - crd Mg2Al4Si5O18 0 2 0 1 - fcrd Fe2Al4Si5O18 2 0 0 1 - hcrd Mg2Al4Si5O17(OH)2 0 2 1 0 - - x -> xFeX/(xFeX + xMgX) - h -> xH2OH - -------------------------------------------------- -# - - starting guesses - x(cd) = 0.30000 - h(cd) = 0.70000 - - site fractions - xFeX = x - xMgX = 1 - x - xH2OH = h - xvH = 1 - h - - proportions - crd = 1 - h - x - fcrd = x - hcrd = h - - ideal mixing activities - crd = xMgX**2*xvH - fcrd = xFeX**2*xvH - hcrd = xMgX**2*xH2OH - - non-ideality by symmetric formalism - W(crd,fcrd) = 6 - W(crd,hcrd) = 0 - W(fcrd,hcrd) = 0 - -# - ================================================================= - Orthopyroxene: NCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al - en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 - fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 - fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate - odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 - mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 - cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 - obuf Mg(MgTi)0.5AlSiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 - mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 - ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - c -> xCaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - t -> xTiM1 - cr -> xCrM1 - j -> xNaM2 - -------------------------------------------------- -# - - starting guesses - x(opx) = 0.050000 - y(opx) = 0.0060000 - c(opx) = 0.025000 - Q(opx) = 0.032000 range -1 <> 1 order variable - f(opx) = 0.0010000 - t(opx) = 0.0010000 - cr(opx) = 0.0010000 - j(opx) = 0.0010000 - - site fractions - xMgM1 = 1 - j - Q + t - x - y + j*Q + (-Q)*t + j*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -cr - f + j + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = 1 - c - j + Q - x + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - xFeM2 = -Q + x + j*Q + (-Q)*t + (-c)*x + (-j)*x + Q*y - xCaM2 = c - xNaM2 = j - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - en = 1 - c - j + Q - x - y + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - fs = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - fm = -2Q + 2j*Q + (-2Q)*t + (-c)*x + (-t)*x + 2Q*y + x*y - odi = c - mgts = -cr - f + y - 2t - cren = cr - obuf = 2t - mess = f - ojd = j - - ideal mixing activities - en = xMgM1*xMgM2*xSiT**(1/2) - fs = xFeM1*xFeM2*xSiT**(1/2) - fm = xMgM1*xFeM2*xSiT**(1/2) - odi = xMgM1*xCaM2*xSiT**(1/2) - mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - cren = 1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - obuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4) - mess = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - ojd = xAlM1*xNaM2*xSiT**(1/2) - - non-ideality by van laar - W(en,fs) = 7 - W(en,fm) = 4 - W(en,odi) = 29.4 - W(en,mgts) = 12.5 - 0.04*P - W(en,cren) = 8 - W(en,obuf) = 6 - W(en,mess) = 8 - W(en,ojd) = 35 - W(fs,fm) = 4 - W(fs,odi) = 21.5 + 0.08*P - W(fs,mgts) = 11 - 0.15*P - W(fs,cren) = 10 - W(fs,obuf) = 7 - W(fs,mess) = 10 - W(fs,ojd) = 35 - W(fm,odi) = 18 + 0.08*P - W(fm,mgts) = 15 - 0.15*P - W(fm,cren) = 12 - W(fm,obuf) = 8 - W(fm,mess) = 12 - W(fm,ojd) = 35 - W(odi,mgts) = 75.5 - 0.84*P - W(odi,cren) = 20 - W(odi,obuf) = 40 - W(odi,mess) = 20 - W(odi,ojd) = 35 - W(mgts,cren) = 2 - W(mgts,obuf) = 10 - W(mgts,mess) = 2 - W(mgts,ojd) = 7 - W(cren,obuf) = 6 - W(cren,mess) = 2 - W(cren,ojd) = -11 - W(obuf,mess) = 6 - W(obuf,ojd) = 20 - W(mess,ojd) = -11 - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(odi) = 1.2 - v(mgts) = 1 - v(cren) = 1 - v(obuf) = 1 - v(mess) = 1 - v(ojd) = 1.2 - - "make" end-members - fm = 1/2 en + 1/2 fs - 6.6 (od) - odi = di + 2.8 + 0.005*P (tran) - cren = mgts + kos - jd - 25.9 + 0.0155*T + 0.05*P (make) - obuf = mgts + 1/2 per + 1/2 ru - 1/2 cor - 5 - 0.0051*T - 0.0061*P (make) - mess = mgts + acm - jd + 4.8 - 0.089*P (make) - ojd = jd + 18.8 (tran) - -# - ================================================================= - Clinopyroxene: KNCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al - di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 - cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 - cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 - crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 - cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 - cbuf Ca(MgTi)0.5SiAlO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 - jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 - cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 - cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate - kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - o -> xFeM2 + xMgM2 - n -> xNaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - c -> xCrM1 - t -> xTiM1 - k -> xKM2 - -------------------------------------------------- -# - - starting guesses - x(cpx) = 0.075000 - y(cpx) = 0.11200 - o(cpx) = 0.050000 - n(cpx) = 0.11000 - Q(cpx) = -0.00050000 range -1 <> 1 order variable - f(cpx) = 0.0010000 - cr(cpx) = 0.0010000 - t(cpx) = 0.0010000 - k(cpx) = 0.0010000 - - site fractions - xMgM1 = 1 - k - n - Q + t - x - y + k*Q + n*Q + (-Q)*t + k*x + n*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -cr - f + k + n + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - xFeM2 = -Q + k*Q + n*Q + (-Q)*t + o*x + Q*y - xCaM2 = 1 - k - n - o - xNaM2 = n - xKM2 = k - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - di = 1 - k - n - o - y - cfs = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - cats = -cr - f + y - 2t - crdi = cr - cess = f - cbuf = 2t - jd = n - cen = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - cfm = -x - 2Q + 2k*Q + 2n*Q + (-2Q)*t + k*x + n*x + o*x + (-t)*x + 2Q*y + x*y - kjd = k - - ideal mixing activities - di = xMgM1*xCaM2*xSiT**(1/2) - cfs = xFeM1*xFeM2*xSiT**(1/2) - cats = 1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - crdi = 1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cess = 1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cbuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4) - jd = xAlM1*xNaM2*xSiT**(1/2) - cen = xMgM1*xMgM2*xSiT**(1/2) - cfm = xMgM1*xFeM2*xSiT**(1/2) - kjd = xAlM1*xKM2*xSiT**(1/2) - - non-ideality by van laar - W(di,cfs) = 25.8 - W(di,cats) = 13 - 0.06*P - W(di,crdi) = 8 - W(di,cess) = 8 - W(di,cbuf) = 8 - W(di,jd) = 26 - W(di,cen) = 29.8 - W(di,cfm) = 20.6 - W(di,kjd) = 26 - W(cfs,cats) = 25 - 0.1*P - W(cfs,crdi) = 38.3 - W(cfs,cess) = 43.3 - W(cfs,cbuf) = 24 - W(cfs,jd) = 24 - W(cfs,cen) = 2.3 - W(cfs,cfm) = 3.5 - W(cfs,kjd) = 24 - W(cats,crdi) = 2 - W(cats,cess) = 2 - W(cats,cbuf) = 6 - W(cats,jd) = 6 - W(cats,cen) = 45.2 - 0.35*P - W(cats,cfm) = 27 - 0.1*P - W(cats,kjd) = 6 - W(crdi,cess) = 2 - W(crdi,cbuf) = 6 - W(crdi,jd) = 3 - W(crdi,cen) = 52.3 - W(crdi,cfm) = 40.3 - W(crdi,kjd) = 3 - W(cess,cbuf) = 6 - W(cess,jd) = 3 - W(cess,cen) = 57.3 - W(cess,cfm) = 45.3 - W(cess,kjd) = 3 - W(cbuf,jd) = 16 - W(cbuf,cen) = 24 - W(cbuf,cfm) = 22 - W(cbuf,kjd) = 16 - W(jd,cen) = 40 - W(jd,cfm) = 40 - W(jd,kjd) = 28 - W(cen,cfm) = 4 - W(cen,kjd) = 40 - W(cfm,kjd) = 40 - - v(di) = 1.2 - v(cfs) = 1 - v(cats) = 1.9 - v(crdi) = 1.9 - v(cess) = 1.9 - v(cbuf) = 1.9 - v(jd) = 1.2 - v(cen) = 1 - v(cfm) = 1 - v(kjd) = 1.2 - - "make" end-members - cfs = fs + 2.1 - 0.002*T + 0.045*P (tran) - crdi = d-cats + kos - jd - 4.9 (make) - cess = d-cats + acm - jd - 3.45 (make) - cbuf = d-cats + 1/2 per + 1/2 ru - 1/2 cor - 16.2 - 0.0012*T - 0.005*P (make) - cen = en + 3.5 - 0.002*T + 0.048*P (tran) - cfm = 1/2 en + 1/2 fs - 1.6 - 0.002*T + 0.0465*P (od) - kjd = jd - abh + e-san + 11.7 + 0.6*P (make) - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - qndm Mg2TiO4 1 0 0 0 1 0 0 0 0 1 - qandilite - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(spn) = 0.10000 - y(spn) = 0.050000 - c(spn) = 0.050000 - t(spn) = 0.050000 - Q1(spn) = 0.20000 order variable - Q2(spn) = 0.20000 order variable - Q3(spn) = 0.20000 order variable - - site fractions - xMgT = 1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x - xFeT = 1/3*x + 2/3*Q2 + 1/3*t*x - xAlT = 2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y - xFe3T = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xMgM = 1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x - xFeM = -1/3*Q2 + 1/3*x + 1/3*t*x - xAlM = 2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y - xFe3M = -1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xCrM = c - xTiM = 1/2*t - - proportions - nsp = 1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x - isp = 2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x - nhc = 1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y - ihc = -2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y - nmt = 1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y - imt = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - pcr = c - qndm = t - - ideal mixing activities - nsp = xMgT*xAlM - isp = 2*xAlT*xMgM**(1/2)*xAlM**(1/2) - nhc = xFeT*xAlM - ihc = 2*xAlT*xFeM**(1/2)*xAlM**(1/2) - nmt = xFeT*xFe3M - imt = 2*xFe3T*xFeM**(1/2)*xFe3M**(1/2) - pcr = xMgT*xCrM - qndm = 2*xMgT*xMgM**(1/2)*xTiM**(1/2) - - non-ideality by symmetric formalism - W(nsp,isp) = -8.2 - W(nsp,nhc) = 3.5 - W(nsp,ihc) = -13 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.1 - W(nsp,pcr) = -5 - W(nsp,qndm) = 22.5 - W(isp,nhc) = 4.4 - W(isp,ihc) = -6 - W(isp,nmt) = 36.8 - W(isp,imt) = 20 - W(isp,pcr) = 14 - W(isp,qndm) = 21.5 - W(nhc,ihc) = -8.2 - W(nhc,nmt) = 18.1 - W(nhc,imt) = 49 - W(nhc,pcr) = -19 - W(nhc,qndm) = 35.1 - W(ihc,nmt) = -4 - W(ihc,imt) = 7.6 - W(ihc,pcr) = -11 - W(ihc,qndm) = 9 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 11.9 - W(nmt,qndm) = 62.2 - W(imt,pcr) = -6.4 - W(imt,qndm) = 24.3 - W(pcr,qndm) = 60 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.6 - 0.005763*T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763*T (od) - nmt = e-mt + 0 + 0.005763*T (od) - imt = e-mt + 0.3 (od) - pcr = picr - qndm = qnd - 30 (mod) - -# - ================================================================= - clinoamphibole: NCKFMASHTO - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - A M13 M2 M4 T1* V - v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O - tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite - tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite - prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite - glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane - cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite - grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite - a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered - b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered - mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite - kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite - tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite - *use 1/4 entropy of mixing from T-site - - There is little information with which to estimate delH^formation for - any of these end-members in the Holland & Powell dataset. The dataset - value for the end-member tr is assumed to be correct, while the values - for the other end-members are calibrated relative to this during a-x - calibration. - - x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) - y -> xAlM2 - z -> xNaM4 - a -> xKA + xNaA - k -> xKA/(xKA + xNaA) - c -> xCaM4 - f -> xFe3M2 - t -> xTiM2 - Q1 -> x - xFeM13/(xFeM13 + xMgM13) - order variable - Q2 -> x - xFeM2/(xFeM2 + xMgM2) - order variable - -------------------------------------------------- -# - - starting guesses - x(hb) = 0.57500 - y(hb) = 0.65000 - z(hb) = 0.35000 - a(hb) = 0.40000 - k(hb) = 0.10000 - c(hb) = 0.65000 - f(hb) = 0.10000 - t(hb) = 0.10000 - Q1(hb) = 0.027600 range -1 <> 1 order variable - Q2(hb) = 0.27500 range -1 <> 1 order variable - - site fractions - xvA = 1 - a - xNaA = a + (-a)*k - xKA = a*k - xMgM13 = 1 + Q1 - x - xFeM13 = -Q1 + x - xMgM2 = 1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y - xFeM2 = -Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y - xAlM2 = y - xFe3M2 = f - xTiM2 = t - xCaM4 = c - xMgM4 = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z - xFeM4 = Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z - xNaM4 = z - xSiT1 = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a - xAlT1 = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a - xOHV = 1 - t - xOV = t - - proportions - tr = -1/2*a + c - f - t - y + z - tsm = -1/2*a + f + y - z - prgm = a + (-a)*k - glm = -f + z - cumm = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z - grnm = x - 2Q2 - 5/2*Q1 + 2f*Q2 + 2Q2*t + c*x + (-f)*x + (-t)*x + 2Q2*y + (-x)*y + x*z - a = Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z - b = 2Q2 + 3/2*Q1 + (-2f)*Q2 + (-2Q2)*t + (-c)*x + f*x + t*x + (-2Q2)*y + x*y + (-x)*z - mrb = f - kprg = a*k - tts = t - - ideal mixing activities - tr = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2 - tsm = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - prgm = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - glm = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2 - cumm = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2 - grnm = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 - a = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 - b = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2 - mrb = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2 - kprg = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - tts = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2 - - non-ideality by van laar - W(tr,tsm) = 20 - W(tr,prgm) = 25 - W(tr,glm) = 65 - W(tr,cumm) = 45 - W(tr,grnm) = 75 - W(tr,a) = 57 - W(tr,b) = 63 - W(tr,mrb) = 52 - W(tr,kprg) = 30 - W(tr,tts) = 85 - W(tsm,prgm) = -40 - W(tsm,glm) = 25 - W(tsm,cumm) = 70 - W(tsm,grnm) = 80 - W(tsm,a) = 70 - W(tsm,b) = 72.5 - W(tsm,mrb) = 20 - W(tsm,kprg) = -40 - W(tsm,tts) = 35 - W(prgm,glm) = 50 - W(prgm,cumm) = 90 - W(prgm,grnm) = 106.7 - W(prgm,a) = 94.8 - W(prgm,b) = 94.8 - W(prgm,mrb) = 40 - W(prgm,kprg) = 8 - W(prgm,tts) = 15 - W(glm,cumm) = 100 - W(glm,grnm) = 113.5 - W(glm,a) = 100 - W(glm,b) = 111.2 - W(glm,mrb) = 0 - W(glm,kprg) = 54 - W(glm,tts) = 75 - W(cumm,grnm) = 33 - W(cumm,a) = 18 - W(cumm,b) = 23 - W(cumm,mrb) = 80 - W(cumm,kprg) = 87 - W(cumm,tts) = 100 - W(grnm,a) = 12 - W(grnm,b) = 8 - W(grnm,mrb) = 91 - W(grnm,kprg) = 96 - W(grnm,tts) = 65 - W(a,b) = 20 - W(a,mrb) = 80 - W(a,kprg) = 94 - W(a,tts) = 95 - W(b,mrb) = 90 - W(b,kprg) = 94 - W(b,tts) = 95 - W(mrb,kprg) = 50 - W(mrb,tts) = 50 - W(kprg,tts) = 35 - - v(tr) = 1 - v(tsm) = 1.5 - v(prgm) = 1.7 - v(glm) = 0.8 - v(cumm) = 1 - v(grnm) = 1 - v(a) = 1 - v(b) = 1 - v(mrb) = 0.8 - v(kprg) = 1.7 - v(tts) = 1.5 - - "make" end-members - tsm = ts + 10 (mod) - prgm = parg - 10 (mod) - glm = gl - 3 (mod) - grnm = grun - 3 (mod) - a = 3/7 cumm + 4/7 grun - 11.2 (od) - b = 2/7 cumm + 5/7 grun - 13.8 (od) - mrb = gl - gr + andr - kprg = mu - pa + parg - 7.06 + 0.02*T (make) - tts = - 2 dsp + 2 ru + ts + 95 (make) - -# - ================================================================= - ilmenite - Full disorder new model TJBH 2019 - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm) = 0.99000 - m(ilm) = 0.20000 - Q(ilm) = 0.40000 order variable - Qt(ilm) = 0.40000 order variable - - site fractions - xFeA = 1/2*i + 1/2*Q + (-1/2*i)*m - xTiA = 1/2*i - 1/2*Qt - xFe3A = 1 - i - xMgA = -1/2*Q + 1/2*Qt + 1/2*i*m - xFeB = 1/2*i - 1/2*Q + (-1/2*i)*m - xTiB = 1/2*i + 1/2*Qt - xFe3B = 1 - i - xMgB = 1/2*Q - 1/2*Qt + 1/2*i*m - - proportions - oilm = Q - dilm = i - Q + (-i)*m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i*m - - ideal mixing activities - oilm = xFeA**(1/2)*xTiB**(1/2) - dilm = 2*xFeA**(1/4)*xTiA**(1/4)*xFeB**(1/4)*xTiB**(1/4) - hm = xFe3A**(1/2)*xFe3B**(1/2) - ogk = xMgA**(1/2)*xTiB**(1/2) - dgk = 2*xTiA**(1/4)*xMgA**(1/4)*xTiB**(1/4)*xMgB**(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - diff --git a/python/input_database_TC/metabasite_set_full_descriptions_NewForm.txt b/python/input_database_TC/metabasite_set_full_descriptions_NewForm.txt deleted file mode 100755 index 974af29e..00000000 --- a/python/input_database_TC/metabasite_set_full_descriptions_NewForm.txt +++ /dev/null @@ -1,1593 +0,0 @@ -# - ==================================================================== - The 'metabasite set' of a-x relations in NCKFMASHTO. - - checked and uploaded 30-01-2022 by ecrg - (see 0_version_notes.txt) - - Use with: - - tc-ds62.txt - - tc350 and above - - File originally assembled by E.C.R. Green 27 May 2016 - as tc-6axNCKFMASHTOm45.txt - - Reformatted by E.C.R. Green 21 October 2019, 1 Dec 2019. - - corrects error in san end-member in I-bar1 plagioclase (pli) - - delG(tran) for mat end-member in muscovite was routinely - changed to 5.0 kJ from 6.5 kJ from around 2015; this change - is formalised here. - - uses Mn-free versions of metapelite set xeos - - removes P-dependence of Ws in garnet for consistency - with metapelite models - - renamed pl as plc for consistency -- Updates 01-22: -- added pl4tr, k4tr, abc -- corrected header sp - - Coding for L (tonalitic 'metabasite' melt), - hb (+ act, gl via samecoding script), - aug, dio (+ o, jd via samecoding), - opx, g, ol, pl4tr, abc, k4tr, ksp, plc, pli, sp (+ mt), - ilm (+ hem), ilmm (+ hemm), ep, bi, mu, chl - - N.B. please read the README file in this distribution - before using these a-x relations. - - ==================================================================== -# -# - ==================================================================== - Tonalitic 'metabasite' melt: NCKFMASH - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - M* V molecular mixing - Mg4 Fe4 v2 H2 Si4O8 NaAlSi3O8 KAlSi3O8 CaSiO3 Al2SiO5 Si2O8 CaAl2Si2O8 - q4L Si4O8 1 0 1 0 0 0 0 0 0 - abL NaAlSi3O8 1 0 0 1 0 0 0 0 0 - kspL KAlSi3O8 1 0 0 0 1 0 0 0 0 - wo1L CaSiO3 1 0 0 0 0 1 0 0 0 - sl1L Al2SiO5 1 0 0 0 0 0 1 0 0 - fa2L Fe4Si2O8 0 1 1 0 0 0 0 0 0 1 0 - fo2L Mg4Si2O8 1 0 1 0 0 0 0 0 0 1 0 - h2o1L H2O 0 1 - anoL CaAl2Si2O8 1 0 0 0 0 0 0 0 1 - modifies speciation - *use 5-fold entropy of mixing from M site - N.B. formation of anoL causes change in total moles liquid -> normalisation needed - - q -> Si4O8 / denom - fsp -> (NaAlSi3O8 + KAlSi3O8) / denom - na -> NaAlSi3O8 / (NaAlSi3O8 + KAlSi3O8) - wo -> CaSiO3 / denom - sil -> Al2SiO5 / denom - ol -> Si2O8 / denom - x -> xFe/(xFe + xMg) - yanL -> CaAl2SiO8 / (denom + CaAl2SiO8) - speciation variable - - where denom = Si4O8 + NaAlSi3O8 + KAlSi3O8 + CaSiO3 + Al2SiO5 + Si2O8 + H2O - (defined on dataset end-members) - -------------------------------------------------- -# - - starting guesses - q(L) = 0.20000 - fsp(L) = 0.10000 - na(L) = 0.20000 - wo(L) = 0.050000 - sil(L) = 0.010000 - ol(L) = 0.010000 - x(L) = 0.010000 - yan(L) = 0.010000 order variable - - site fractions - fac = (q + fsp + wo + sil + ol)*(1 + yan) + (-yan) - pq = q*(1 + yan) - xab = fsp*na*(1 + yan) - xksp = fsp*(1 - na)*(1 + yan) - pwo = wo*(1 + yan) + (-yan) - psil = sil*(1 + yan) + (-yan) - ph2o = (-q - fsp - wo - sil - ol)*(1 + yan) + 1 + yan - pan = yan - pol = ol*(1 + yan) - xFe = x - xMg = 1 - x - - proportions - q4L = q*(1 + yan) - abL = fsp*na*(1 + yan) - kspL = fsp*(1 - na)*(1 + yan) - wo1L = wo*(1 + yan) + (-yan) - sl1L = sil*(1 + yan) + (-yan) - fa2L = ol*x*(1 + yan) - fo2L = ol*(1 - x)*(1 + yan) - h2oL = (-q - fsp - wo - sil - ol)*(1 + yan) + 1 + yan - anoL = yan - - ideal mixing activities - q4L = fac*pq - abL = fac*xab - kspL = fac*xksp - wo1L = fac*pwo - sl1L = fac*psil - fa2L = fac*pol*xFe**5 - fo2L = fac*pol*xMg**5 - h2oL = ph2o**2 - anoL = fac*pan - - non-ideality by symmetric formalism - W(q4L,abL) = 12 - 0.4*P - W(q4L,kspL) = -2 - 0.5*P - W(q4L,wo1L) = -5 - W(q4L,sl1L) = 0 - W(q4L,fa2L) = 0 - W(q4L,fo2L) = 42 + 1*P - W(q4L,h2oL) = 18.1 - 0.68*P - W(q4L,anoL) = -29.5 - 0.1*P - W(abL,kspL) = -6 + 3*P - W(abL,wo1L) = -12 - W(abL,sl1L) = 10 - W(abL,fa2L) = -30 + 0.8*P - W(abL,fo2L) = -47.3 + 0.3*P - W(abL,h2oL) = -4.4 - 0.17*P - W(abL,anoL) = 8.6 + 0.4*P - W(kspL,wo1L) = -13 - W(kspL,sl1L) = 0 - W(kspL,fa2L) = -11.3 - W(kspL,fo2L) = 6.8 - W(kspL,h2oL) = 10.4 - 0.39*P - W(kspL,anoL) = -16 - 0.25*P - W(wo1L,sl1L) = -1.6 - W(wo1L,fa2L) = 6.5 - W(wo1L,fo2L) = 4 - W(wo1L,h2oL) = 21 - W(wo1L,anoL) = 3.5 - W(sl1L,fa2L) = 12 - W(sl1L,fo2L) = 12 - W(sl1L,h2oL) = 11 - 0.5*P - W(sl1L,anoL) = 6.4 - W(fa2L,fo2L) = 18 - W(fa2L,h2oL) = 29 - W(fa2L,anoL) = -43.5 - 0.95*P - W(fo2L,h2oL) = 29 - 0.5*P - W(fo2L,anoL) = -26 - 0.6*P - W(h2oL,anoL) = 9.75 - 0.5*P - - "make" end-members - q4L = 4 *qL - wo1L = woL + 1.3 (mod) - sl1L = silL - 7.8 (mod) - fa2L = 2* faL - 8.2 - 1.4*P (mod) - fo2L = 2 *foL - 4 (mod) - anoL = woL + silL - 46.5 - 0.25*P - -# - ================================================================= - clinoamphibole: NCKFMASHTO - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - A M13 M2 M4 T1* V - v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O - tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite - tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite - prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite - glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane - cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite - grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite - a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered - b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered - mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite - kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite - tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite - *use 1/4 entropy of mixing from T-site - - There is little information with which to estimate delH^formation for - any of these end-members in the Holland & Powell dataset. The dataset - value for the end-member tr is assumed to be correct, while the values - for the other end-members are calibrated relative to this during a-x - calibration. - - x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) - y -> xAlM2 - z -> xNaM4 - a -> xKA + xNaA - k -> xKA/(xKA + xNaA) - c -> xCaM4 - f -> xFe3M2 - t -> xTiM2 - Q1 -> x - xFeM13/(xFeM13 + xMgM13) - order variable - Q2 -> x - xFeM2/(xFeM2 + xMgM2) - order variable - -------------------------------------------------- -# - - starting guesses - x(hb) = 0.57500 - y(hb) = 0.65000 - z(hb) = 0.35000 - a(hb) = 0.40000 - k(hb) = 0.10000 - c(hb) = 0.65000 - f(hb) = 0.10000 - t(hb) = 0.10000 - Q1(hb) = 0.027600 range -1 <> 1 order variable - Q2(hb) = 0.27500 range -1 <> 1 order variable - - site fractions - xvA = 1 - a - xNaA = a + (-a)*k - xKA = a*k - xMgM13 = 1 + Q1 - x - xFeM13 = -Q1 + x - xMgM2 = 1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y - xFeM2 = -Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y - xAlM2 = y - xFe3M2 = f - xTiM2 = t - xCaM4 = c - xMgM4 = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z - xFeM4 = Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z - xNaM4 = z - xSiT1 = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a - xAlT1 = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a - xOHV = 1 - t - xOV = t - - proportions - tr = -1/2*a + c - f - t - y + z - tsm = -1/2*a + f + y - z - prgm = a + (-a)*k - glm = -f + z - cumm = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z - grnm = x - 2Q2 - 5/2*Q1 + 2f*Q2 + 2Q2*t + c*x + (-f)*x + (-t)*x + 2Q2*y + (-x)*y + x*z - a = Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z - b = 2Q2 + 3/2*Q1 + (-2f)*Q2 + (-2Q2)*t + (-c)*x + f*x + t*x + (-2Q2)*y + x*y + (-x)*z - mrb = f - kprg = a*k - tts = t - - ideal mixing activities - tr = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2 - tsm = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - prgm = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - glm = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2 - cumm = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2 - grnm = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 - a = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 - b = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2 - mrb = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2 - kprg = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 - tts = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2 - - non-ideality by van laar - W(tr,tsm) = 20 - W(tr,prgm) = 25 - W(tr,glm) = 65 - W(tr,cumm) = 45 - W(tr,grnm) = 75 - W(tr,a) = 57 - W(tr,b) = 63 - W(tr,mrb) = 52 - W(tr,kprg) = 30 - W(tr,tts) = 85 - W(tsm,prgm) = -40 - W(tsm,glm) = 25 - W(tsm,cumm) = 70 - W(tsm,grnm) = 80 - W(tsm,a) = 70 - W(tsm,b) = 72.5 - W(tsm,mrb) = 20 - W(tsm,kprg) = -40 - W(tsm,tts) = 35 - W(prgm,glm) = 50 - W(prgm,cumm) = 90 - W(prgm,grnm) = 106.7 - W(prgm,a) = 94.8 - W(prgm,b) = 94.8 - W(prgm,mrb) = 40 - W(prgm,kprg) = 8 - W(prgm,tts) = 15 - W(glm,cumm) = 100 - W(glm,grnm) = 113.5 - W(glm,a) = 100 - W(glm,b) = 111.2 - W(glm,mrb) = 0 - W(glm,kprg) = 54 - W(glm,tts) = 75 - W(cumm,grnm) = 33 - W(cumm,a) = 18 - W(cumm,b) = 23 - W(cumm,mrb) = 80 - W(cumm,kprg) = 87 - W(cumm,tts) = 100 - W(grnm,a) = 12 - W(grnm,b) = 8 - W(grnm,mrb) = 91 - W(grnm,kprg) = 96 - W(grnm,tts) = 65 - W(a,b) = 20 - W(a,mrb) = 80 - W(a,kprg) = 94 - W(a,tts) = 95 - W(b,mrb) = 90 - W(b,kprg) = 94 - W(b,tts) = 95 - W(mrb,kprg) = 50 - W(mrb,tts) = 50 - W(kprg,tts) = 35 - - v(tr) = 1 - v(tsm) = 1.5 - v(prgm) = 1.7 - v(glm) = 0.8 - v(cumm) = 1 - v(grnm) = 1 - v(a) = 1 - v(b) = 1 - v(mrb) = 0.8 - v(kprg) = 1.7 - v(tts) = 1.5 - - "make" end-members - tsm = ts + 10 (mod) - prgm = parg - 10 (mod) - glm = gl - 3 (mod) - grnm = grun - 3 (mod) - a = 3/7 cumm + 4/7 grun - 11.2 (od) - b = 2/7 cumm + 5/7 grun - 13.8 (od) - mrb = gl - gr + andr - kprg = mu - pa + parg - 7.06 + 0.02*T (make) - tts = - 2 dsp + 2 ru + ts + 95 (make) - -# - ==================================================================== - clinopyroxene: NCFMASO - - Augitic (calcic) cpx. - - WARNING: Order-disorder on tet site only. - DO NOT use for ompfmchacite, sodic cpx - DO NOT use for coexisting sodic-calcic cpx - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - M1 M2 T1* T2* - Mg Fe Al Fe3 Mg Fe Ca Na Si Al Si Al - di CaMgSi2O6 1 0 0 0 0 0 1 0 1 0 1 0 - cenh Mg2Si2O6 1 0 0 0 1 0 0 0 1 0 1 0 - cfs Fe2Si2O6 0 1 0 0 0 1 0 0 1 0 1 0 - jdm NaAlSi2O6 0 0 1 0 0 0 0 1 1 0 1 0 - acmm NaFeSi2O6 0 0 0 1 0 0 0 1 1 0 1 0 - ocats CaAl2SiO6 0 0 1 0 0 0 1 0 1 0 0 1 } allow internal o-d in - dcats CaAl2SiO6 0 0 1 0 0 0 1 0 1/2 1/2 1/2 1/2 } cats end-member - fmc MgFeSi2O6 1 0 0 0 0 1 0 0 1 0 1 0 - ordered intermediate - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> xAlT1 + xAlT2 - f -> xFe3M1 - z -> xCaM2 - j -> xNaM2 - Qfm -> 2 xFeM2/(xFeM2 + xMgM2) - 2 x - order variable: Fe-Mg mixing - Qal -> -xAlT1 + xAlT2 - order variable: Al-Si in cats - ------------------------------------------------- -# - - starting guesses - x(aug) = 0.20000 - y(aug) = 0.12000 - f(aug) = 0.030000 - z(aug) = 0.85000 - j(aug) = 0.080000 - Qfm(aug) = 0.20000 order variable - Qal(aug) = 0.050000 order variable - - site fractions - xMgM1 = 1 + 1/2*Qfm - j - x - y + (-1/2*j)*Qfm + j*x + x*y + (-1/2*Qfm)*z - xFeM1 = -1/2*Qfm + x + 1/2*j*Qfm + (-j)*x + (-x)*y + 1/2*Qfm*z - xAlM1 = -f + j + y - xFe3M1 = f - xMgM2 = 1 - 1/2*Qfm - j - x - z + 1/2*j*Qfm + j*x + 1/2*Qfm*z + x*z - xFeM2 = 1/2*Qfm + x + (-1/2*j)*Qfm + (-j)*x + (-1/2*Qfm)*z + (-x)*z - xCaM2 = z - xNaM2 = j - xSiT1 = 1 + 1/2*Qal - 1/2*y - xAlT1 = -1/2*Qal + 1/2*y - xSiT2 = 1 - 1/2*Qal - 1/2*y - xAlT2 = 1/2*Qal + 1/2*y - - proportions - di = -y + z - cenh = 1 - 1/2*Qfm - j - x - z + 1/2*j*Qfm + j*x + 1/2*Qfm*z + x*z - cfs = -1/2*Qfm + x + 1/2*j*Qfm + (-j)*x + (-x)*y + 1/2*Qfm*z - jdm = -f + j - acmm = f - ocats = Qal - dcats = -Qal + y - fmc = Qfm + (-j)*Qfm + x*y + (-Qfm)*z + (-x)*z - - ideal mixing activities - di = xMgM1*xCaM2*xSiT1**(1/4)*xSiT2**(1/4) - cenh = xMgM1*xMgM2*xSiT1**(1/4)*xSiT2**(1/4) - cfs = xFeM1*xFeM2*xSiT1**(1/4)*xSiT2**(1/4) - jdm = xAlM1*xNaM2*xSiT1**(1/4)*xSiT2**(1/4) - acmm = xFe3M1*xNaM2*xSiT1**(1/4)*xSiT2**(1/4) - ocats = xAlM1*xCaM2*xSiT1**(1/4)*xAlT2**(1/4) - dcats = 1.4142*xAlM1*xCaM2*xSiT1**(1/8)*xAlT1**(1/8)*xSiT2**(1/8)*xAlT2**(1/8) - fmc = xMgM1*xFeM2*xSiT1**(1/4)*xSiT2**(1/4) - - non-ideality by van laar - W(di,cenh) = 29.8 - 0.03*P - W(di,cfs) = 25.8 - 0.03*P - W(di,jdm) = 26 - W(di,acmm) = 21 - W(di,ocats) = 12.3 - 0.01*P - W(di,dcats) = 12.3 - 0.01*P - W(di,fmc) = 20.6 - 0.03*P - W(cenh,cfs) = 2.3 - W(cenh,jdm) = 50 - W(cenh,acmm) = 62 - W(cenh,ocats) = 45.7 - 0.29*P - W(cenh,dcats) = 45.7 - 0.29*P - W(cenh,fmc) = 4 - W(cfs,jdm) = 60 - W(cfs,acmm) = 58 - W(cfs,ocats) = 48 - W(cfs,dcats) = 48 - W(cfs,fmc) = 3.5 - W(jdm,acmm) = 5 - W(jdm,ocats) = 40 - W(jdm,dcats) = 40 - W(jdm,fmc) = 40 - W(acmm,ocats) = 35 - W(acmm,dcats) = 35 - W(acmm,fmc) = 60 - W(ocats,dcats) = 3.8 + 0.01*P - W(ocats,fmc) = 50 - W(dcats,fmc) = 50 - - v(di) = 1.2 - v(cenh) = 1 - v(cfs) = 1 - v(jdm) = 1.2 - v(acmm) = 1.2 - v(ocats) = 1.9 - v(dcats) = 1.9 - v(fmc) = 1 - - "make" end-members - cenh = en + 3.5 - 0.002*T + 0.048*P (tran) - cfs = fs + 2.1 - 0.002*T + 0.045*P (tran) - jdm = jd + 2 (mod) - acmm = acm - 5 (mod) - ocats = o-cats - dcats = o-cats + 3.8 - 0.002882*T + 0.01*P (od) - fmc = 1/2 fs + 1/2 en - 1.6 - 0.002*T + 0.0465*P (od) - -# - ===================================================================== - clinopyroxene: NCFMASO - - Sodic-calcic cpx with order-disorder on M1, M2. - Use this model for coexisting sodic-calcic, omphacitic cpx! - - WARNING: No tet-site Al, unsuitable for high temperatures. - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - M1m M1a M2c M2n - Mg Fe Fe3 Al Mg Fe Fe3 Al Na Ca Na Ca - jd NaAlSi2O6 0 0 0 1/2 0 0 0 1/2 1/2 0 1/2 0 - di CaMgSi2O6 1/2 0 0 0 1/2 0 0 0 0 1/2 0 1/2 - hed CaFeSi2O6 0 1/2 0 0 0 1/2 0 0 0 1/2 0 1/2 - acmm NaFeSi2O6 0 0 1/2 0 0 0 1/2 0 1/2 0 1/2 0 - om Na.5Ca.5Mg.5Al.5SiO6 1/2 0 0 0 0 0 0 1/2 0 1/2 1/2 0 - ordered intermediate - cfm CaMg.5Fe.5SiO6 0 1/2 0 0 1/2 0 0 0 0 1/2 0 1/2 - ordered intermediate - jac NaAl.5Fe.5SiO6 0 0 0 1/2 0 0 1/2 0 1/2 0 1/2 0 - ordered intermediate - - f -> (xFe3M1a + xFe3M1m)/(xAlM1a + xAlM1m + xFe3M1a + xFe3M1m) - x -> (xFeM1a + xFeM1m)/(xFeM1a + xFeM1m + xMgM1a + xMgM1m) - j -> (xNaM2c + xNaM2n)/2 - Q -> (xNaM2n - xNaM2c)/2 - order variable - Qaf -> (xFe3M1a - xFe3M1m)/2 - order variable - Qfm -> xFeM1a/(xFeM1a + xMgM1a) - x - order variable - ------------------------------------------------- -# - - starting guesses - x(dio) = 0.34810 - j(dio) = 0.020000 - f(dio) = 0.10000 - Q(dio) = 0.00021260 range -0.5 <> 0.5 order variable - Qaf(dio) = 0.0092860 range -0.5 <> 0.5 order variable - Qfm(dio) = -0.11350 range -0.5 <> 0.5 order variable - - site fractions - xMgM1m = 1 - j + Q + Qfm - x + (-j)*Qfm + (-Q)*Qfm + j*x + (-Q)*x - xFeM1m = -Qfm + x + j*Qfm + Q*Qfm + (-j)*x + Q*x - xFe3M1m = -Qaf + f*j - xAlM1m = j - Q + Qaf + (-f)*j - xMgM1a = 1 - j - Q - Qfm - x + j*Qfm + Q*Qfm + j*x + Q*x - xFeM1a = Qfm + x + (-j)*Qfm + (-Q)*Qfm + (-j)*x + (-Q)*x - xFe3M1a = Qaf + f*j - xAlM1a = j + Q - Qaf + (-f)*j - xNaM2c = j - Q - xCaM2c = 1 - j + Q - xNaM2n = j + Q - xCaM2n = 1 - j - Q - - proportions - jd = j - Q - Qaf + (-f)*j - di = 1 - j - Q + Qfm - x + (-j)*Qfm + (-Q)*Qfm + j*x + (-Q)*x - hed = Qfm + x + (-j)*Qfm + (-Q)*Qfm + (-j)*x + (-Q)*x - acmm = -Qaf + f*j - om = 2Q - cfm = -2Qfm + 2j*Qfm + 2Q*Qfm + 2Q*x - jac = 2Qaf - - ideal mixing activities - jd = xAlM1m**(1/2)*xAlM1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2) - di = xMgM1m**(1/2)*xMgM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2) - hed = xFeM1m**(1/2)*xFeM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2) - acmm = xFe3M1m**(1/2)*xFe3M1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2) - om = xMgM1m**(1/2)*xAlM1a**(1/2)*xCaM2c**(1/2)*xNaM2n**(1/2) - cfm = xFeM1m**(1/2)*xMgM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2) - jac = xAlM1m**(1/2)*xFe3M1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2) - - non-ideality by symmetric formalism - W(jd,di) = 26 - W(jd,hed) = 24 - W(jd,acmm) = 5 - W(jd,om) = 15.5 - W(jd,cfm) = 25.2 - W(jd,jac) = 3 - W(di,hed) = 4 - W(di,acmm) = 21 - W(di,om) = 15.75 - W(di,cfm) = 2 - W(di,jac) = 24.65 - W(hed,acmm) = 20.8 - W(hed,om) = 17.2 - W(hed,cfm) = 2 - W(hed,jac) = 24.6 - W(acmm,om) = 16.4 - W(acmm,cfm) = 22.2 - W(acmm,jac) = 3 - W(om,cfm) = 18.45 - W(om,jac) = 19.5 - W(cfm,jac) = 24.55 - - "make" end-members - acmm = acm - 7 (mod) - om = 1/2 jd + 1/2 di - 2.9 (od) - cfm = 1/2 di + 1/2 hed - 1.5 (od) - jac = 1/2 jd + 1/2 acm - 4.5 (od) - -# - ================================================================= - orthopyroxene: CFMASO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Fe3 Al Mg Fe Ca Si Al - en Mg2Si2O6 1 0 0 0 1 0 0 2 0 - fs Fe2Si2O6 0 1 0 0 0 1 0 2 0 - fm MgFeSi2O6 1 0 0 0 0 1 0 2 0 - ordered intermediate - mgts MgAl2SiO6 0 0 0 1 1 0 0 1 1 - fopx MgFe2SiO6 0 0 1 0 1 0 0 1 1 - odi CaMgSi2O6 1 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> xAlM1 - f -> xFe3M1 - c -> xCaM2 - Q -> 2 xFeM2/(xFeM2 + xMgM2) - 2 x - order variable - ------------------------------------------------- -# - - starting guesses - x(opx) = 0.30000 - y(opx) = 0.10000 - f(opx) = 0.030000 - c(opx) = 0.050000 - Q(opx) = 0.40000 order variable - - site fractions - xMgM1 = 1 + 1/2*Q - f - x - y + (-1/2*c)*Q + f*x + x*y - xFeM1 = -1/2*Q + x + 1/2*c*Q + (-f)*x + (-x)*y - xFe3M1 = f - xAlM1 = y - xMgM2 = 1 - 1/2*Q - c - x + 1/2*c*Q + c*x - xFeM2 = 1/2*Q + x + (-1/2*c)*Q + (-c)*x - xCaM2 = c - xAlT = 1/2*f + 1/2*y - xSiT = 1 - 1/2*f - 1/2*y - - proportions - en = 1 - 1/2*Q - c - f - x - y + 1/2*c*Q + c*x - fs = -1/2*Q + x + 1/2*c*Q + (-f)*x + (-x)*y - fm = Q + (-c)*Q + (-c)*x + f*x + x*y - mgts = y - fopx = f - odi = c - - ideal mixing activities - en = xMgM1*xMgM2*xSiT**(1/2) - fs = xFeM1*xFeM2*xSiT**(1/2) - fm = xMgM1*xFeM2*xSiT**(1/2) - mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - fopx = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - odi = xMgM1*xCaM2*xSiT**(1/2) - - non-ideality by van laar - W(en,fs) = 7 - W(en,fm) = 4 - W(en,mgts) = 13 - 0.15*P - W(en,fopx) = 11 - 0.15*P - W(en,odi) = 32.2 + 0.12*P - W(fs,fm) = 4 - W(fs,mgts) = 13 - 0.15*P - W(fs,fopx) = 11.6 - 0.15*P - W(fs,odi) = 25.54 + 0.084*P - W(fm,mgts) = 17 - 0.15*P - W(fm,fopx) = 15 - 0.15*P - W(fm,odi) = 22.54 + 0.084*P - W(mgts,fopx) = 1 - W(mgts,odi) = 75.4 - 0.94*P - W(fopx,odi) = 73.4 - 0.94*P - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(mgts) = 1 - v(fopx) = 1 - v(odi) = 1.2 - - "make" end-members - fm = 1/2 en + 1/2 fs - 6.6 (od) - fopx = mgts - 1/2 gr + 1/2 andr + 2 (make) - odi = di - 0.1 + 0.000211*T + 0.005*P (tran) - -# - ================================================================= - garnet: CFMASO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - coded by axe attack on 24 March 2011 - manually inserted P dependence on 5-5-14 - - E-m Formula Mixing sites - X Y - Mg Fe Ca Al Fe3 - py Mg3Al2Si3O12 3 0 0 2 0 - alm Fe3Al2Si3O12 0 3 0 2 0 - gr Ca3Al2Si3O12 0 0 3 2 0 - kho Mg3Fe2Si3O12 3 0 0 0 2 - - x -> xFeX/(xFeX + xMgX) - z -> xCaX - f -> xFe3Y - ------------------------------------------------- -# - - starting guesses - x(g) = 0.90000 - z(g) = 0.10000 - f(g) = 0.010000 - - site fractions - xMgX = 1 - x - z + x*z - xFeX = x + (-x)*z - xCaX = z - xAlY = 1 - f - xFe3Y = f - - proportions - py = 1 - f - x - z + x*z - alm = x + (-x)*z - gr = z - kho = f - - ideal mixing activities - py = xMgX**3*xAlY**2 - alm = xFeX**3*xAlY**2 - gr = xCaX**3*xAlY**2 - kho = xMgX**3*xFe3Y**2 - - non-ideality by van laar - W(py,alm) = 2.5 - W(py,gr) = 31 - W(py,kho) = 5.4 - W(alm,gr) = 5 - W(alm,kho) = 22.6 - W(gr,kho) = -15.3 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.7 - v(kho) = 1 - - "make" end-members - kho = py - gr + andr + 27 (make) - -# - ================================================================= - olivine: FMS - - Holland, TJB & Powell, R (2011). An improved and - extended internally consistent thermodynamic dataset - for phases of petrological interest, involving a - new equation of state for solids. - Journal of Metamorphic Geology, 29, 333-383. - - E-m Formula Mixing sites - M - Mg Fe - fa Fe2SiO4 0 2 - fo Mg2SiO4 2 0 - - x -> xFeM - -------------------------------------------------- -# - - starting guesses - x(ol) = 0.15000 - - site fractions - xMgM = 1 - x - xFeM = x - - proportions - fo = 1 - x - fa = x - - ideal mixing activities - fo = xMgM**2 - fa = xFeM**2 - - non-ideality by symmetric formalism - W(fo,fa) = 9 - -# - ================================================================= - ternary feldspar, 4TR model, with plagioclase-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - ca -> xCaA - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl4tr) = 0.80000 - k(pl4tr) = 0.030000 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - Low-albite solid solution, for modelling the peristerite gap in - metabasites - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - - A - NaSi CaAl - ab NaAlSi3O8 1 0 - an CaAl2Si2O8 0 1 - - ca -> xCaA - - ------------------------------------------------- -# - - starting guesses - ca(abc) = 0.0010000 - - site fractions - xNaA = 1 - ca - xCaA = ca - - proportions - abm = 1 - ca - anm = ca - - ideal mixing activities - abm = xNaA - anm = xCaA - - non-ideality by van laar - W(abm,anm) = 3.4 - - v(abm) = 0.64 - v(anm) = 1 - - "make" end-members - abm = e-ab - 1.746 + 0.002*T (mod) - anm = e-an + 10 (mod) - -# - ================================================================= - ternary feldspar, 4TR model, with K-feldspar-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - na -> xNaA - ca -> xCaA - ------------------------------------------------- -# - - starting guesses - na(k4tr) = 0.030000 - ca(k4tr) = 0.80000 - - site fractions - xNaA = na - xCaA = ca - xKA = 1 - na - ca - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = na - an = ca - san = 1 - na - ca - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - ternary ksp (Cbar1 ASF): NCKAS - - REPLACE WITH K4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abh NaAlSi3O8 0 1 0 - anC CaAl2Si2O8 0 0 1 - - na -> xNa - ca -> xCa - -------------------------------------------------- -# - - starting guesses - na(ksp) = 0.10000 - ca(ksp) = 0.0040000 - - site fractions - xK = 1 - ca - na - xNa = na - xCa = ca - - proportions - san = 1 - ca - na - abh = na - anC = ca - - ideal mixing activities - san = xK - abh = xNa - anC = xCa - - non-ideality by van laar - W(san,abh) = 25.1 - 0.0108*T + 0.338*P - W(san,anC) = 40 - W(abh,anC) = 3.1 - - v(san) = 1 - v(abh) = 0.643 - v(anC) = 1 - - "make" end-members - anC = e-an + 7.03 - 0.00466*T (tran) - -# - ================================================================= - ternary plagioclase: Cbar1 ASF (pl in Green et al 2016) - - REPLACE WITH PL4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abh NaAlSi3O8 0 1 0 - anC CaAl2Si2O8 0 0 1 - - ca -> xCa - k -> xK - -------------------------------------------------- -# - - starting guesses - ca(plc) = 0.20000 - k(plc) = 0.030000 - - site fractions - x(K) = k - x(Na) = 1 - k - ca - x(Ca) = ca - - proportions - abh = 1 - k - ca - anC = ca - san = k - - ideal mixing activities - abh = x(Na) - anC = x(Ca) - san = x(K) - - non-ideality by van laar - W(abh,anC) = 3.1 - W(abh,san) = 25.1 - 0.0108*T + 0.338*P - W(anC,san) = 40 - - v(abh) = 0.643 - v(anC) = 1 - v(san) = 1 - - "make" end-members - anC = e-an + 7.03 - 0.00466*T (tran) - -# - ================================================================= - ternary plagioclase: Ibar1 ASF - - REPLACE WITH PL4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abhI NaAlSi3O8 0 1 0 - an CaAl2Si2O8 0 0 1 - - ca -> xCa - k -> xK - -------------------------------------------------- -# - - starting guesses - ca(pli) = 0.80000 - k(pli) = 0.030000 - - site fractions - xK = k - xNa = 1 - k - ca - xCa = ca - - proportions - abhI = 1 - k - ca - an = ca - san = k - - ideal mixing activities - abhI = xNa - an = xCa - san = xK - - non-ideality by van laar - W(abhI,an) = 15 - W(abhI,san) = 25.1 - 0.0108*T + 0.338*P - W(an,san) = 40 - - v(abhI) = 0.643 - v(an) = 1 - v(san) = 1 - - "make" end-members - abhI = abh + 0.57 - 0.00412*T (tran) - -# - ==================================================================== - Spinel: FMATO - - White, RW, Powell, R & Clarke, GL (2002) The interpretation of reaction textures - in Fe-rich metapelitic granulites of the Musgrave Block, central Australia: - constraints from mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3- - SiO2-H2O-TiO2-Fe2O3. Journal of Metamorphic Geology, 20, 41-55. - - E-m Formula "Mixing sites" (not true sites) - M1 M2 - Mg Fe Al Fe3 Ti - herc FeAl2O4 0 1 2 0 0 - sp MgAl2O4 1 0 2 0 0 - mt Fe3O4 0 1 0 2 0 - usp Fe2TiO4 0 1 0 0 1 - - x -> xFe2M/(xMgM1 + xFe2M1) - y -> xAlM/(xAlM2 + xFe3M2 + 2 xTiM2) - z -> 2 xTiM/(xAlM2 + xFe3M2 + 2 xTiM2) - -------------------------------------------------- -# - - starting guesses - x(sp) = 0.90000 - y(sp) = 0.95000 - z(sp) = 0.010000 - - site fractions - x(Al) = y - x(Fe3) = 1 - y - z - x(Ti) = z - x(Mg) = 1 - x - x(Fe2) = x - - proportions - herc = y + (-1 + x)*(1 + z) - sp = (1 - x)*(1 + z) - mt = 1 - y - z - usp = z - - ideal mixing activities - herc = x(Al)*x(Fe2) - sp = x(Al)*x(Mg) - mt = x(Fe3)*x(Fe2) - usp = x(Ti)*x(Fe2) - - non-ideality by symmetric formalism - W(herc,sp) = 0 - W(herc,mt) = 18.5 - W(herc,usp) = 27 - W(sp,mt) = 40 - W(sp,usp) = 30 - W(mt,usp) = 0 - -# - ================================================================= - Ilmenite: FTO - - White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and - Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: - mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. - Journal of Metamorphic Geology, 18, 497-511. - - E-m Formula Mixing sites - A B -Fe2 Ti Fe3 Fe2 Ti Fe3 - oilm FeTiO3 1 0 0 0 1 0 - ordered ilm - dilm FeTiO3 1/2 1/2 0 1/2 1/2 0 - disordered ilm - dhem Fe2O3 0 0 1 0 0 1 - disordered hem - - x(ilm) = 1 - xFe3A - Q(ilm) = x(Fe2,A) - x(Fe2,B) - order variable - NOTE: Q(ilm) must have a range of -x to +x - -------------------------------------------------- -# - - starting guesses - x(ilm) = 0.80000 - Q(ilm) = 0.55000 range -0.99 <> 0.99 order variable - - site fractions - xFe2A = 1/2*x + 1/2*Q - xTiA = 1/2*x - 1/2*Q - xFe3A = 1 - x - xFe2B = 1/2*x - 1/2*Q - xTiB = 1/2*x + 1/2*Q - xFe3B = 1 - x - - proportions - oilm = Q - dilm = x - Q - dhem = 1 - x - - ideal mixing activities - oilm = xFe2A*xTiB - dilm = 4*xFe2A**(1/2)*xTiA**(1/2)*xFe2B**(1/2)*xTiB**(1/2) - dhem = xFe3A*xFe3B - - non-ideality by symmetric formalism - W(oilm,dilm) = 15.6 - W(oilm,dhem) = 26.6 - W(dilm,dhem) = 11 - - "make" end-members - oilm = d-ilm - 13.6075 + 0.009426*T (od) - dilm = d-ilm + 1.9928 - 0.0021*T (od) - dhem = d-hem - -# - ================================================================= - ilmenite: FMTO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - This model may give implausibly high Mg contents, in which - case the older, Mg-free model ilm would be preferable. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing sites - A B - Fe Ti Mg Fe3 Fe Ti Fe3 - oilm FeTiO3 1 0 0 0 0 1 0 - ordered ilm - dilm FeTiO3 1/2 1/2 0 0 1/2 1/2 0 - disordered ilm - dhem Fe2O3 0 0 0 1 0 0 1 - disordered hem - geik MgTiO3 0 0 1 0 0 1 0 - - i -> 1 - xFe3A - g -> xMgA - Q -> xFeA - xFeB - order variable - ------------------------------------------------- -# - - starting guesses - i(ilmm) = 0.90000 - g(ilmm) = 0.020000 - Q(ilmm) = 0.85000 order variable - - site fractions - xFeA = -1/2*g + 1/2*i + 1/2*Q - xTiA = -1/2*g + 1/2*i - 1/2*Q - xMgA = g - xFe3A = 1 - i - xFeB = -1/2*g + 1/2*i - 1/2*Q - xTiB = 1/2*g + 1/2*i + 1/2*Q - xFe3B = 1 - i - - proportions - oilm = Q - dilm = -g + i - Q - dhem = 1 - i - geik = g - - ideal mixing activities - oilm = xFeA*xTiB - dilm = 4*xFeA**(1/2)*xTiA**(1/2)*xFeB**(1/2)*xTiB**(1/2) - dhem = xFe3A*xFe3B - geik = xMgA*xTiB - - non-ideality by symmetric formalism - W(oilm,dilm) = 15.6 - W(oilm,dhem) = 26.6 - W(oilm,geik) = 4 - W(dilm,dhem) = 11 - W(dilm,geik) = 4 - W(dhem,geik) = 36 - - "make" end-members - oilm = d-ilm - 13.6075 + 0.009426*T (od) - dilm = d-ilm + 1.9928 - 0.0021*T (od) - dhem = d-hem - -# - ================================================================= - epidote: CFASHO - - Holland, TJB & Powell, R (2011). An improved and - extended internally consistent thermodynamic dataset - for phases of petrological interest, involving a - new equation of state for solids. - Journal of Metamorphic Geology, 29, 333-383. - - E-m Formula Mixing sites - M1 M3 - Al Fe3 Al Fe3 - cz Ca2Al3Si3O12(OH) 1 0 1 0 - ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member - fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 - - f -> (xFe3M1+xFe3M3)/2 - Q -> f - xFe3M1 - order variable - -------------------------------------------------- -# - - starting guesses - f(ep) = 0.10000 - Q(ep) = 0.20000 range 0 <> 0.5 order variable - - site fractions - xFeM1 = f - Q - xAlM1 = 1 - f + Q - xFeM3 = f + Q - xAlM3 = 1 - f - Q - - proportions - cz = 1 - f - Q - ep = 2Q - fep = f - Q - - ideal mixing activities - cz = xAlM1*xAlM3 - ep = xAlM1*xFeM3 - fep = xFeM1*xFeM3 - - non-ideality by symmetric formalism - W(cz,ep) = 1 - W(cz,fep) = 3 - W(ep,fep) = 1 - -# - ================================================================= - biotite: KFMASHTO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing sites - M3 M12 T V - Mg Fe Fe3 Ti Al Mg Fe Si Al OH O - phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 - annm KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 - obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate - east KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 - tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 - fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 - - x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) - y -> xAlM3 - f -> xFe3M3 - t -> xTiM3 - Q -> 3 (x - xFeM12) - order variable - ------------------------------------------------- -# - - starting guesses - x(bi) = 0.35000 - y(bi) = 0.25000 - f(bi) = 0.040000 - t(bi) = 0.17000 - Q(bi) = 0.25000 order variable - - site fractions - xMgM3 = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y - xFeM3 = x + 2/3*Q + (-f)*x + (-t)*x + (-x)*y - xFe3M3 = f - xTiM3 = t - xAlM3 = y - xMgM12 = 1 + 1/3*Q - x - xFeM12 = -1/3*Q + x - xSiT = 1/2 - 1/2*f - 1/2*y - xAlT = 1/2 + 1/2*f + 1/2*y - xOHV = 1 - t - xOV = t - - proportions - phl = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y - annm = -1/3*Q + x - obi = Q + (-f)*x + (-t)*x + (-x)*y - east = y - tbi = t - fbi = f - - ideal mixing activities - phl = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2 - annm = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2 - obi = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2 - east = xAlM3*xMgM12**2*xAlT**2*xOHV**2 - tbi = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2 - fbi = xFe3M3*xMgM12**2*xAlT**2*xOHV**2 - - non-ideality by symmetric formalism - W(phl,annm) = 12 - W(phl,obi) = 4 - W(phl,east) = 10 - W(phl,tbi) = 30 - W(phl,fbi) = 8 - W(annm,obi) = 8 - W(annm,east) = 15 - W(annm,tbi) = 32 - W(annm,fbi) = 13.6 - W(obi,east) = 7 - W(obi,tbi) = 24 - W(obi,fbi) = 5.6 - W(east,tbi) = 40 - W(east,fbi) = 1 - W(tbi,fbi) = 40 - - "make" end-members - annm = ann - 3 (mod) - obi = 1/3 ann + 2/3 phl - 3 (od) - tbi = phl - br + ru + 55 (make) - fbi = east - 1/2 gr + 1/2 andr - 3 (make) - -# - ================================================================= - muscovite: NCKFMASHO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - !!!! delG(tran) for mat end-member changed from 6.5 to 5.0 since publication !!!! - - coded by axe attack on 14 August 2013 - - - E-m Formula Mixing sites - A M2A M2B T1 - K Na Ca Mg Fe Al Al Fe3 Si Al - mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 - cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 - fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 - pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 - mam CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 - fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 - - x -> xFeM2A/(xFeM2A + xMgM2A) - y -> xAlM2A - f -> xFe3M2B - n -> xNaA - c -> xCaA - -------------------------------------------------- -# - - starting guesses - x(mu) = 0.25000 - y(mu) = 0.60000 - f(mu) = 0.17000 - n(mu) = 0.060000 - c(mu) = 0.0040000 - - site fractions - xKA = 1 - c - n - xNaA = n - xCaA = c - xMgM2A = 1 - x - y + x*y - xFeM2A = x + (-x)*y - xAlM2A = y - xAlM2B = 1 - f - xFe3M2B = f - xSiT1 = 1 - 1/2*c - 1/2*y - xAlT1 = 1/2*c + 1/2*y - - proportions - mu = -c - f - n + y - cel = 1 - x - y + x*y - fcel = x + (-x)*y - pa = n - mam = c - fmu = f - - ideal mixing activities - mu = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1 - cel = xKA*xMgM2A*xAlM2B*xSiT1**2 - fcel = xKA*xFeM2A*xAlM2B*xSiT1**2 - pa = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1 - mam = xCaA*xAlM2A*xAlM2B*xAlT1**2 - fmu = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1 - - non-ideality by van laar - W(mu,cel) = 0 + 0.2*P - W(mu,fcel) = 0 + 0.2*P - W(mu,pa) = 10.12 + 0.0034*T + 0.353*P - W(mu,mam) = 35 - W(mu,fmu) = 0 - W(cel,fcel) = 0 - W(cel,pa) = 45 + 0.25*P - W(cel,mam) = 50 - W(cel,fmu) = 0 - W(fcel,pa) = 45 + 0.25*P - W(fcel,mam) = 50 - W(fcel,fmu) = 0 - W(pa,mam) = 15 - W(pa,fmu) = 30 - W(mam,fmu) = 35 - - v(mu) = 0.63 - v(cel) = 0.63 - v(fcel) = 0.63 - v(pa) = 0.37 - v(mam) = 0.63 - v(fmu) = 0.63 - - "make" end-members - mam = ma + 5 (mod) - fmu = 1/2 andr - 1/2 gr + mu + 25 (make) - -# - ================================================================= - chlorite: FMASHO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing sites - M1 M23 M4 T2 - Mg Fe Al Mg Fe Mg Fe Fe3 Al Si Al - clin Mg5Al2Si3O10(OH)8 1 0 0 4 0 0 0 0 1 1 1 - afchl Mg6Si4O10(OH)8 1 0 0 4 0 1 0 0 0 2 0 - ames Mg4Al4Si2O10(OH)8 0 0 1 4 0 0 0 0 1 0 2 - daph Fe5Al2Si3O10(OH)8 0 1 0 0 4 0 0 0 1 1 1 - ochl1 Fe5MgSi4O10(OH)8 1 0 0 0 4 0 1 0 0 2 0 - ordered intermediate - ochl4 FeMg5Si4O10(OH)8 0 1 0 4 0 1 0 0 0 2 0 - ordered intermediate - f3clin Mg5AlFeSi3O10(OH)8 1 0 0 4 0 0 0 1 0 1 1 - - x -> (xFeM1 + 4 xFeM23 + xFeM4)/(xFeM1 + 4 xFeM23 + xFeM4 + xMgM1 + 4 xMgM23 + xMgM4) - y -> (xAlM1 + xAlM4)/2 - f -> xFe3M4 - QAl -> (xAlM4 - xAlM1)/2 - order variable - Q1 -> x - xFeM1/(xFeM1 + xMgM1) - order variable - Q4 -> x - xFeM4/(xFeM4 + xMgM4) - order variable - ------------------------------------------------- -# - - starting guesses - x(chl) = 0.30000 - y(chl) = 0.55000 - f(chl) = 0.050000 - QAl(chl) = 0.42000 range -1 <> 1 order variable - Q1(chl) = -0.18000 range -1 <> 1 order variable - Q4(chl) = -0.26000 range -1 <> 1 order variable - - site fractions - xMgM1 = 1 + Q1 + QAl - x - y + Q1*QAl + (-QAl)*x + (-Q1)*y + x*y - xFeM1 = -Q1 + x + (-Q1)*QAl + QAl*x + Q1*y + (-x)*y - xAlM1 = -QAl + y - xMgM23 = 1 - 1/4*Q1 - 1/4*Q4 - x + 1/4*f*Q4 + (-1/4*Q1)*QAl + 1/4*Q4*QAl + 1/4*Q1*y + 1/4*Q4*y - xFeM23 = 1/4*Q1 + 1/4*Q4 + x + (-1/4*f)*Q4 + 1/4*Q1*QAl + (-1/4*Q4)*QAl + (-1/4*Q1)*y + (-1/4*Q4)*y - xMgM4 = 1 - f + Q4 - QAl - x - y + (-f)*Q4 + (-Q4)*QAl + f*x + QAl*x + (-Q4)*y + x*y - xFeM4 = -Q4 + x + f*Q4 + Q4*QAl + (-f)*x + (-QAl)*x + Q4*y + (-x)*y - xFe3M4 = f - xAlM4 = QAl + y - xSiT2 = 1 - 1/2*f - y - xAlT2 = 1/2*f + y - - proportions - clin = -1/4*Q1 + 2QAl - 5/4*Q4 + 5/4*f*Q4 + (-1/4*Q1)*QAl + 5/4*Q4*QAl + (-f)*x + (-QAl)*x + 1/4*Q1*y + 5/4*Q4*y + (-x)*y - afchl = 1 - f - QAl - y - 2x + 5/4*Q1 + 9/4*Q4 + (-9/4*f)*Q4 + 5/4*Q1*QAl + (-9/4*Q4)*QAl + 2f*x + QAl*x + (-5/4*Q1)*y + (-9/4*Q4)*y + 3x*y - ames = -QAl + y - daph = 1/4*Q1 + 5/4*Q4 + (-5/4*f)*Q4 + 1/4*Q1*QAl + (-5/4*Q4)*QAl + f*x + QAl*x + (-1/4*Q1)*y + (-5/4*Q4)*y + x*y - ochl1 = -Q4 + x + f*Q4 + Q4*QAl + (-f)*x + (-QAl)*x + Q4*y + (-x)*y - ochl4 = x - 5/4*Q1 - 5/4*Q4 + 5/4*f*Q4 + (-5/4*Q1)*QAl + 5/4*Q4*QAl + (-f)*x + 5/4*Q1*y + 5/4*Q4*y + (-2x)*y - f3clin = f - - ideal mixing activities - clin = 4*xMgM1*xMgM23**4*xAlM4*xSiT2*xAlT2 - afchl = xMgM1*xMgM23**4*xMgM4*xSiT2**2 - ames = xAlM1*xMgM23**4*xAlM4*xAlT2**2 - daph = 4*xFeM1*xFeM23**4*xAlM4*xSiT2*xAlT2 - ochl1 = xMgM1*xFeM23**4*xFeM4*xSiT2**2 - ochl4 = xFeM1*xMgM23**4*xMgM4*xSiT2**2 - f3clin = 4*xMgM1*xMgM23**4*xFe3M4*xSiT2*xAlT2 - - non-ideality by symmetric formalism - W(clin,afchl) = 17 - W(clin,ames) = 17 - W(clin,daph) = 20 - W(clin,ochl1) = 30 - W(clin,ochl4) = 21 - W(clin,f3clin) = 2 - W(afchl,ames) = 16 - W(afchl,daph) = 37 - W(afchl,ochl1) = 20 - W(afchl,ochl4) = 4 - W(afchl,f3clin) = 15 - W(ames,daph) = 30 - W(ames,ochl1) = 29 - W(ames,ochl4) = 13 - W(ames,f3clin) = 19 - W(daph,ochl1) = 18 - W(daph,ochl4) = 33 - W(daph,f3clin) = 22 - W(ochl1,ochl4) = 24 - W(ochl1,f3clin) = 28.6 - W(ochl4,f3clin) = 19 - - "make" end-members - ochl1 = afchl - clin + daph + 3 (od) - ochl4 = afchl - 1/5 clin + 1/5 daph + 2.4 (od) - f3clin = clin - 1/2 gr + 1/2 andr + 2 (make) - diff --git a/python/input_database_TC/metapelite_set_full_descriptions_NewForm.txt b/python/input_database_TC/metapelite_set_full_descriptions_NewForm.txt deleted file mode 100755 index ea1781be..00000000 --- a/python/input_database_TC/metapelite_set_full_descriptions_NewForm.txt +++ /dev/null @@ -1,1554 +0,0 @@ -# -================================================================= -The 'metapelite set' of x-eos in MnNCKFMASHTO - -checked and uploaded 23-01-2022 by ecrg - -Use with: -- tc-ds62.txt -- tc350 and above - -File history: -- First provided as tc-6axmn (Mainz website download, 2014). -- delG(tran) for mat end-member in muscovite was routinely -changed to 5.0 kJ from 6.5 kJ from around 2015; this change -is formalised here. -- Re-formatted for tc350 by ecrg 10-12-19: -- renamed ilm (FMMnTO) as ilmm for consistency -with metabasite models -- added ilm (FTO) -- hem and mt are now made by samecoding -- Cbar1 plag now called plc for consistency; rename via -samecoding for convenience -- Updates 01-22: -- added pl4tr, k4tr -- corrected headers to mt1 and sp - - -Please read the README file in this distribution before using -these a-x relations. - - -Solution phases: g liq pl4tr k4tr plc ksp ep ma mu bi opx sa cd st -chl ctd sp ilmm ilm mt1 - ================================================================= -# -# - ================================================================= - Garnet: CFMMnASO - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - coded by axe attack on 24 March 2011 - - E-m Formula Mixing sites - X Y - Mg Fe Mn Ca Al Fe3 - py Mg3Al2Si3O12 3 0 0 0 2 0 - alm Fe3Al2Si3O12 0 3 0 0 2 0 - spss Mn3Al2Si3O12 0 0 3 0 2 0 - gr Ca3Al2Si3O12 0 0 0 3 2 0 - kho Mg3Fe2Si3O12 3 0 0 0 0 2 - - x -> xFeX/(xFeX + xMgX) - z -> xCaX - m -> xMnX - f -> xFe3Y - ------------------------------------------------- -# - - starting guesses - x(g) = 0.90000 - z(g) = 0.10000 - m(g) = 0.060000 - f(g) = 0.010000 - - site fractions - xMgX = 1 - m - x - z + m*x + x*z - xFeX = x + (-m)*x + (-x)*z - xMnX = m - xCaX = z - xAlY = 1 - f - xFe3Y = f - - proportions - py = 1 - f - m - x - z + m*x + x*z - alm = x + (-m)*x + (-x)*z - spss = m - gr = z - kho = f - - ideal mixing activities - py = xMgX**3*xAlY**2 - alm = xFeX**3*xAlY**2 - spss = xMnX**3*xAlY**2 - gr = xCaX**3*xAlY**2 - kho = xMgX**3*xFe3Y**2 - - non-ideality by van laar - W(py,alm) = 2.5 - W(py,spss) = 2 - W(py,gr) = 31 - W(py,kho) = 5.4 - W(alm,spss) = 2 - W(alm,gr) = 5 - W(alm,kho) = 22.6 - W(spss,gr) = 0 - W(spss,kho) = 29.4 - W(gr,kho) = -15.3 - - v(py) = 1 - v(alm) = 1 - v(spss) = 1 - v(gr) = 2.7 - v(kho) = 1 - - "make" end-members - kho = py - gr + andr + 27 (make) - -# - ==================================================================== - Granitic 'metapelite' melt: NCKFMASH - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - E-m Formula Mixing sites - M* V molecular mixing - Mg4 Fe4 v2 H2 Si4O8 NaAlSi3O8 KAlSi3O8 CaAl2Si2O8 8/5*(Al2SiO5) Si2O8 - q4L Si4O8 1 0 1 0 0 0 0 0 - abL NaAlSi3O8 1 0 0 1 0 0 0 0 - kspL KAlSi3O8 1 0 0 0 1 0 0 0 - anL CaAl2Si2O8 1 0 0 0 0 1 0 0 - slL 8/5*(Al2SiO5) 1 0 0 0 0 0 1 0 - fo2L Mg4Si2O8 1 0 1 0 0 0 0 0 0 1 - fa2L Fe4Si2O8 0 1 1 0 0 0 0 0 0 1 - h2oL H2O 0 1 - *use 5-fold entropy of mixing from M site - - q -> Si4O8 / denom - fsp -> (NaAlSi3O8 + KAlSi3O8) / denom - na -> NaAlSi3O8 / (NaAlSi3O8 + KAlSi3O8) - an -> CaSiO3 / denom - ol -> Si2O8 / denom - x -> Fe/(Fe + Mg) - h2o -> H2O / denom - - where denom = Si4O8 + NaAlSi3O8 + KAlSi3O8 + CaAl2Si2O8 + 8/5*(Al2SiO5) + Si2O8 + H2O - - ------------------------------------------ -# - - starting guesses - q(L) = 0.18140 - fsp(L) = 0.34900 - na(L) = 0.58400 - an(L) = 0.011040 - ol(L) = 0.013730 - x(L) = 0.73330 - h2o(L) = 0.42760 - - site fractions - fac = 1 - h2o - pq = q - xab = fsp*na - xksp = fsp*(1 - na) - pan = an - psil = 1 - q - fsp - an - ol - h2o - pol = ol - xFe = x - xMg = 1 - x - ph2o = h2o - - proportions - q4L = q - abL = fsp*na - kspL = fsp*(1 - na) - anL = an - slL = 1 - q - fsp - an - ol - h2o - fo2L = ol*(1 - x) - fa2L = ol*x - h2oL = h2o - - ideal mixing activities - q4L = fac*pq - abL = fac*xab - kspL = fac*xksp - anL = fac*pan - slL = fac*psil - fo2L = fac*pol*xMg**5 - fa2L = fac*pol*xFe**5 - h2oL = ph2o**2 - - non-ideality by symmetric formalism - W(q4L,abL) = 12 - 0.4*P - W(q4L,kspL) = -2 - 0.5*P - W(q4L,anL) = 5 - W(q4L,slL) = 12 - W(q4L,fo2L) = 12 - 0.4*P - W(q4L,fa2L) = 14 - W(q4L,h2oL) = 17 - 0.5*P - W(abL,kspL) = -6 + 3*P - W(abL,anL) = 0 - W(abL,slL) = 12 - W(abL,fo2L) = 10 - W(abL,fa2L) = 2 - W(abL,h2oL) = -1.5 - 0.3*P - W(kspL,anL) = 0 - 1*P - W(kspL,slL) = 12 - W(kspL,fo2L) = 12 - W(kspL,fa2L) = 12 - W(kspL,h2oL) = 9.5 - 0.3*P - W(anL,slL) = 0 - W(anL,fo2L) = 0 - W(anL,fa2L) = 0 - W(anL,h2oL) = 7.5 - 0.5*P - W(slL,fo2L) = 12 - W(slL,fa2L) = 12 - W(slL,h2oL) = 11 - W(fo2L,fa2L) = 18 - W(fo2L,h2oL) = 11 - 0.5*P - W(fa2L,h2oL) = 12 - - "make" end-members - q4L = 4 qL - slL = 8/5 silL - 23 (mod) - fo2L = 2 foL - 10 (mod) - fa2L = 2 faL - 9 - 1.3*P (mod) - -# - ================================================================= - ternary feldspar, 4TR model, with plagioclase-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - ca -> xCaA - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl4tr) = 0.80000 - k(pl4tr) = 0.030000 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - ternary feldspar, 4TR model, with K-feldspar-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - na -> xNaA - ca -> xCaA - ------------------------------------------------- -# - - starting guesses - na(k4tr) = 0.030000 - ca(k4tr) = 0.80000 - - site fractions - xNaA = na - xCaA = ca - xKA = 1 - na - ca - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = na - an = ca - san = 1 - na - ca - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - ternary plagioclase (Cbar1 ASF): NCKAS - - REPLACED BY PL4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abh NaAlSi3O8 0 1 0 - anC CaAl2Si2O8 0 0 1 - - ca -> xCa - k -> xK - -------------------------------------------------- -# - - starting guesses - ca(plc) = 0.20000 - k(plc) = 0.030000 - - site fractions - x(K) = k - x(Na) = 1 - k - ca - x(Ca) = ca - - proportions - abh = 1 - k - ca - anC = ca - san = k - - ideal mixing activities - abh = x(Na) - anC = x(Ca) - san = x(K) - - non-ideality by van laar - W(abh,anC) = 3.1 - W(abh,san) = 25.1 - 0.0108*T + 0.338*P - W(anC,san) = 40 - - v(abh) = 0.643 - v(anC) = 1 - v(san) = 1 - - "make" end-members - anC = e-an + 7.03 - 0.00466*T (tran) - -# - ================================================================= - ternary ksp (Cbar1 ASF): NCKAS - - REPLACED BY K4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abh NaAlSi3O8 0 1 0 - anC CaAl2Si2O8 0 0 1 - - na -> xNa - ca -> xCa - -------------------------------------------------- -# - - starting guesses - na(ksp) = 0.10000 - ca(ksp) = 0.0040000 - - site fractions - xK = 1 - ca - na - xNa = na - xCa = ca - - proportions - san = 1 - ca - na - abh = na - anC = ca - - ideal mixing activities - san = xK - abh = xNa - anC = xCa - - non-ideality by van laar - W(san,abh) = 25.1 - 0.0108*T + 0.338*P - W(san,anC) = 40 - W(abh,anC) = 3.1 - - v(san) = 1 - v(abh) = 0.643 - v(anC) = 1 - - "make" end-members - anC = e-an + 7.03 - 0.00466*T (tran) - -# - =================================================================== - epidote: CFASHO - - Holland, TJB & Powell, R (2011). An improved and - extended internally consistent thermodynamic dataset - for phases of petrological interest, involving a - new equation of state for solids. - Journal of Metamorphic Geology, 29, 333-383. - - E-m Formula Mixing sites - M1 M3 - Al Fe3 Al Fe3 - cz Ca2Al3Si3O12(OH) 1 0 1 0 - ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member - fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 - - f -> (xFe3M1+xFe3M3)/2 - Q -> f - xFe3M1 - order variable - -------------------------------------------------- -# - - starting guesses - f(ep) = 0.10000 - Q(ep) = 0.20000 range 0 <> 0.5 order variable - - site fractions - xFeM1 = f - Q - xAlM1 = 1 - f + Q - xFeM3 = f + Q - xAlM3 = 1 - f - Q - - proportions - cz = 1 - f - Q - ep = 2Q - fep = f - Q - - ideal mixing activities - cz = xAlM1*xAlM3 - ep = xAlM1*xFeM3 - fep = xFeM1*xFeM3 - - non-ideality by symmetric formalism - W(cz,ep) = 1 - W(cz,fep) = 3 - W(ep,fep) = 1 - -# - ================================================================= - margarite: CNKFMASHO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - E-m Formula Mixing sites - A M2A M2B T1 - K Na Ca Mg Fe Al Al Fe3 Si Al - mut KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 - celt KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 - fcelt KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 - pat NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 - ma CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 - fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 - - x -> xFeM2A/(xFeM2A + xMgM2A) - y -> xAlM2A - f -> xFe3M2B - n -> xNaA - c -> xCaA - -------------------------------------------------- -# - - starting guesses - x(ma) = 0.60000 - y(ma) = 0.96000 - f(ma) = 0.0010000 - n(ma) = 0.050000 - c(ma) = 0.94000 - - site fractions - xKA = 1 - c - n - xNaA = n - xCaA = c - xMgM2A = 1 - x - y + x*y - xFeM2A = x + (-x)*y - xAlM2A = y - xAlM2B = 1 - f - xFe3M2B = f - xSiT1 = 1 - 1/2*c - 1/2*y - xAlT1 = 1/2*c + 1/2*y - - proportions - mut = -c - f - n + y - celt = 1 - x - y + x*y - fcelt = x + (-x)*y - pat = n - ma = c - fmu = f - - ideal mixing activities - mut = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1 - celt = xKA*xMgM2A*xAlM2B*xSiT1**2 - fcelt = xKA*xFeM2A*xAlM2B*xSiT1**2 - pat = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1 - ma = xCaA*xAlM2A*xAlM2B*xAlT1**2 - fmu = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1 - - non-ideality by van laar - W(mut,celt) = 0 + 0.2*P - W(mut,fcelt) = 0 + 0.2*P - W(mut,pat) = 10.12 + 0.0034*T + 0.353*P - W(mut,ma) = 34 - W(mut,fmu) = 0 - W(celt,fcelt) = 0 - W(celt,pat) = 45 + 0.25*P - W(celt,ma) = 50 - W(celt,fmu) = 0 - W(fcelt,pat) = 45 + 0.25*P - W(fcelt,ma) = 50 - W(fcelt,fmu) = 0 - W(pat,ma) = 18 - W(pat,fmu) = 30 - W(ma,fmu) = 35 - - v(mut) = 0.63 - v(celt) = 0.63 - v(fcelt) = 0.63 - v(pat) = 0.37 - v(ma) = 0.63 - v(fmu) = 0.63 - - "make" end-members - mut = mu + 1 (tran) - celt = cel + 5 (tran) - fcelt = fcel + 5 (tran) - pat = pa + 4 (tran) - fmu = mu - 1/2 gr + 1/2 andr + 25 (make) - -# - ================================================================= - muscovite: NCKFMASHO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - !!!! delG(tran) for mat end-member changed from 6.5 to 5.0 since publication !!!! - - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing sites - A M2A M2B T1 - K Na Ca Mg Fe Al Al Fe3 Si Al - mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 - cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 - fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 - pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 - mat CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 - fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 - - x -> xFeM2A/(xFeM2A + xMgM2A) - y -> xAlM2A - f -> xFe3M2B - n -> xNaA - c -> xCaA - -------------------------------------------------- -# - - starting guesses - x(mu) = 0.25000 - y(mu) = 0.60000 - f(mu) = 0.17000 - n(mu) = 0.060000 - c(mu) = 0.0040000 - - site fractions - xKA = 1 - c - n - xNaA = n - xCaA = c - xMgM2A = 1 - x - y + x*y - xFeM2A = x + (-x)*y - xAlM2A = y - xAlM2B = 1 - f - xFe3M2B = f - xSiT1 = 1 - 1/2*c - 1/2*y - xAlT1 = 1/2*c + 1/2*y - - proportions - mu = -c - f - n + y - cel = 1 - x - y + x*y - fcel = x + (-x)*y - pa = n - mat = c - fmu = f - - ideal mixing activities - mu = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1 - cel = xKA*xMgM2A*xAlM2B*xSiT1**2 - fcel = xKA*xFeM2A*xAlM2B*xSiT1**2 - pa = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1 - mat = xCaA*xAlM2A*xAlM2B*xAlT1**2 - fmu = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1 - - non-ideality by van laar - W(mu,cel) = 0 + 0.2*P - W(mu,fcel) = 0 + 0.2*P - W(mu,pa) = 10.12 + 0.0034*T + 0.353*P - W(mu,mat) = 35 - W(mu,fmu) = 0 - W(cel,fcel) = 0 - W(cel,pa) = 45 + 0.25*P - W(cel,mat) = 50 - W(cel,fmu) = 0 - W(fcel,pa) = 45 + 0.25*P - W(fcel,mat) = 50 - W(fcel,fmu) = 0 - W(pa,mat) = 15 - W(pa,fmu) = 30 - W(mat,fmu) = 35 - - v(mu) = 0.63 - v(cel) = 0.63 - v(fcel) = 0.63 - v(pa) = 0.37 - v(mat) = 0.63 - v(fmu) = 0.63 - - "make" end-members - mat = ma + 5 (tran) - fmu = 1/2 andr - 1/2 gr + mu + 25 (make) - -# - ==================================================================== - biotite: KFMMnASHTO - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - coded by axe attack on 05 March 2011 - - E-m Formula Mixing sites - M3 M12 T V - Mg Mn Fe Fe3 Ti Al Mg Mn Fe Si Al OH O - phl KMg3AlSi3O10(OH)2 1 0 0 0 0 0 2 0 0 1 1 2 0 - annm KFe3AlSi3O10(OH)2 0 0 1 0 0 0 0 0 2 1 1 2 0 - obi KMg2Fe1AlSi3O10(OH)2 0 0 1 0 0 0 2 0 0 1 1 2 0 - ordered intermediate - east KMg2Al3Si2O10(OH)2 0 0 0 0 0 1 2 0 0 0 2 2 0 - tbi KMg2AlSi3TiO12 0 0 0 0 1 0 2 0 0 1 1 0 2 - fbi KMg2Al2FeSi2O10(OH)2 0 0 0 1 0 0 2 0 0 0 2 2 0 - mmbi KMn3AlSi3O10(OH)2 0 1 0 0 0 0 0 2 0 1 1 2 0 - - x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) - m -> xMnM3 = xMnM12 (equidistribution) - y -> xAlM3 - f -> xFe3M3 - t -> xTiM3 - Q -> 3 (x - xFeM12) - order variable - ------------------------------------------------- -# - - starting guesses - x(bi) = 0.35000 - m(bi) = 0.030000 - y(bi) = 0.25000 - f(bi) = 0.040000 - t(bi) = 0.17000 - Q(bi) = 0.25000 order variable - - site fractions - xMgM3 = 1 - f - m - t - x - y - 2/3*Q + f*x + 3m*x + t*x + x*y - xMnM3 = m - xFeM3 = x + 2/3*Q + (-f)*x + (-3m)*x + (-t)*x + (-x)*y - xFe3M3 = f - xTiM3 = t - xAlM3 = y - xMgM12 = 1 + 1/3*Q - m - x - xMnM12 = m - xFeM12 = -1/3*Q + x - xSiT = 1/2 - 1/2*f - 1/2*y - xAlT = 1/2 + 1/2*f + 1/2*y - xOHV = 1 - t - xOV = t - - proportions - phl = 1 - f - m - t - x - y - 2/3*Q + f*x + 3m*x + t*x + x*y - annm = -1/3*Q + x - obi = Q + (-f)*x + (-3m)*x + (-t)*x + (-x)*y - east = y - tbi = t - fbi = f - mmbi = m - - ideal mixing activities - phl = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2 - annm = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2 - obi = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2 - east = xAlM3*xMgM12**2*xAlT**2*xOHV**2 - tbi = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2 - fbi = xFe3M3*xMgM12**2*xAlT**2*xOHV**2 - mmbi = 4*xMnM3*xMnM12**2*xSiT*xAlT*xOHV**2 - - non-ideality by symmetric formalism - W(phl,annm) = 12 - W(phl,obi) = 4 - W(phl,east) = 10 - W(phl,tbi) = 30 - W(phl,fbi) = 8 - W(phl,mmbi) = 9 - W(annm,obi) = 8 - W(annm,east) = 15 - W(annm,tbi) = 32 - W(annm,fbi) = 13.6 - W(annm,mmbi) = 6.3 - W(obi,east) = 7 - W(obi,tbi) = 24 - W(obi,fbi) = 5.6 - W(obi,mmbi) = 8.1 - W(east,tbi) = 40 - W(east,fbi) = 1 - W(east,mmbi) = 13 - W(tbi,fbi) = 40 - W(tbi,mmbi) = 30 - W(fbi,mmbi) = 11.6 - - "make" end-members - annm = ann - 3 (mod) - obi = 1/3 ann + 2/3 phl - 3 (od) - tbi = phl - br + ru + 55 (make) - fbi = east - 1/2 gr + 1/2 andr - 3 (make) - mmbi = mnbi - 7.89 (rcal) - -# - ================================================================= - orthopyroxene: CFMMnASO - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - coded by axe attack on 07 March 2011 (W from 15-4-11) - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Mn Fe3 Al Mg Fe Mn Ca Si Al - en Mg2Si2O6 1 0 0 0 0 1 0 0 0 2 0 - fs Fe2Si2O6 0 1 0 0 0 0 1 0 0 2 0 - fm MgFeSi2O6 1 0 0 0 0 0 1 0 0 2 0 - ordered intermediate - mgts MgAl2SiO6 0 0 0 0 1 1 0 0 0 1 1 - fopx MgFe2SiO6 0 0 0 1 0 1 0 0 0 1 1 - mnopx Mn2Si2O6 0 0 1 0 0 0 0 1 0 2 0 - odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - m -> xMnM1 - y -> xAlM1 - f -> xFe3M1 - c -> xCaM2 - Q -> 2 xFeM2/(xFeM2 + xMgM2) - 2 x - order variable - ------------------------------------------------- -# - - starting guesses - x(opx) = 0.30000 - m(opx) = 0.020000 - y(opx) = 0.10000 - f(opx) = 0.030000 - c(opx) = 0.050000 - Q(opx) = 0.40000 order variable - - site fractions - xMgM1 = 1 + 1/2*Q - f - m - x - y + (-1/2*c)*Q + (-1/2*m)*Q + f*x + m*x + x*y - xFeM1 = -1/2*Q + x + 1/2*c*Q + 1/2*m*Q + (-f)*x + (-m)*x + (-x)*y - xMnM1 = m - xFe3M1 = f - xAlM1 = y - xMgM2 = 1 - 1/2*Q - c - m - x + 1/2*c*Q + 1/2*m*Q + c*x + m*x - xFeM2 = 1/2*Q + x + (-1/2*c)*Q + (-1/2*m)*Q + (-c)*x + (-m)*x - xMnM2 = m - xCaM2 = c - xSiT = 1 - 1/2*f - 1/2*y - xAlT = 1/2*f + 1/2*y - - proportions - en = 1 - 1/2*Q - c - f - m - x - y + 1/2*c*Q + 1/2*m*Q + c*x + m*x - fs = -1/2*Q + x + 1/2*c*Q + 1/2*m*Q + (-f)*x + (-m)*x + (-x)*y - fm = Q + (-c)*Q + (-m)*Q + (-c)*x + f*x + x*y - mgts = y - fopx = f - mnopx = m - odi = c - - ideal mixing activities - en = xMgM1*xMgM2*xSiT**(1/2) - fs = xFeM1*xFeM2*xSiT**(1/2) - fm = xMgM1*xFeM2*xSiT**(1/2) - mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - fopx = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - mnopx = xMnM1*xMnM2*xSiT**(1/2) - odi = xMgM1*xCaM2*xSiT**(1/2) - - non-ideality by van laar - W(en,fs) = 7 - W(en,fm) = 4 - W(en,mgts) = 13 - 0.15*P - W(en,fopx) = 11 - 0.15*P - W(en,mnopx) = 5 - W(en,odi) = 32.2 + 0.12*P - W(fs,fm) = 4 - W(fs,mgts) = 13 - 0.15*P - W(fs,fopx) = 11.6 - 0.15*P - W(fs,mnopx) = 4.2 - W(fs,odi) = 25.54 + 0.084*P - W(fm,mgts) = 17 - 0.15*P - W(fm,fopx) = 15 - 0.15*P - W(fm,mnopx) = 5.1 - W(fm,odi) = 22.54 + 0.084*P - W(mgts,fopx) = 1 - W(mgts,mnopx) = 12 - 0.15*P - W(mgts,odi) = 75.4 - 0.94*P - W(fopx,mnopx) = 10.6 - 0.15*P - W(fopx,odi) = 73.4 - 0.94*P - W(mnopx,odi) = 24.54 + 0.084*P - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(mgts) = 1 - v(fopx) = 1 - v(mnopx) = 1 - v(odi) = 1.2 - - "make" end-members - fm = 1/2 en + 1/2 fs - 6.6 (od) - fopx = mgts - 1/2 gr + 1/2 andr + 2 (make) - mnopx = 2 pxmn + 6.68 (rcal) - odi = di - 0.1 + 0.000211*T + 0.005*P (tran) - -# - ================================================================= - sapphirine: FMASO - - Wheller, CJ & Powell, R (2014). A new thermodynamic model for - sapphirine: calculated phase equilibria in K2O-FeO-MgO-Al2O3- - SiO2-H2O-TiO2-Fe2O3. Journal of Metamorphic Geology, 32, 287-299. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing sites - M3 M456 T - Mg Fe Fe3 Al Mg Fe Si Al - spr4 Mg4Al8Si2O20 1 0 0 0 3 0 1 0 - spr5 Mg3Al10SiO20 0 0 0 1 3 0 0 1 - fspm Fe4Al8Si2O20 0 1 0 0 0 3 1 0 - spro Fe3MgAl8Si2O20 1 0 0 0 0 3 1 0 - ordered intermediate - ospr Mg3FeAl9SiO20 0 0 1 0 3 0 0 1 - - x -> (xFeM3 + 3 xFeM456)/(xFeM3 + 3 xFeM456 + xMgM3 + 3 xMgM456) - y -> xAlM3 - f -> xFe3M3 - Q -> 4 (-x + xFeM456) - order variable - ------------------------------------------------- -# - - starting guesses - x(sa) = 0.10000 - y(sa) = 0.30000 - f(sa) = 0.050000 - Q(sa) = 0.050000 range -1 <> 1 order variable - - site fractions - xMgM3 = 1 - f - x - y + 3/4*Q + f*x + x*y - xFeM3 = x - 3/4*Q + (-f)*x + (-x)*y - xFe3M3 = f - xAlM3 = y - xMgM456 = 1 - 1/4*Q - x - xFeM456 = 1/4*Q + x - xSiT = 1 - f - y - xAlT = f + y - - proportions - spr4 = 1 - 1/4*Q - f - x - y - spr5 = y - fspm = x - 3/4*Q + (-f)*x + (-x)*y - spro = Q + f*x + x*y - ospr = f - - ideal mixing activities - spr4 = xMgM3*xMgM456**3*xSiT - spr5 = xAlM3*xMgM456**3*xAlT - fspm = xFeM3*xFeM456**3*xSiT - spro = xMgM3*xFeM456**3*xSiT - ospr = xFe3M3*xMgM456**3*xAlT - - non-ideality by symmetric formalism - W(spr4,spr5) = 10 - 0.02*P - W(spr4,fspm) = 16 - W(spr4,spro) = 12 - W(spr4,ospr) = 8 - 0.02*P - W(spr5,fspm) = 19 - 0.02*P - W(spr5,spro) = 22 - 0.02*P - W(spr5,ospr) = 1 - W(fspm,spro) = 4 - W(fspm,ospr) = 17.6 - 0.02*P - W(spro,ospr) = 20 - 0.02*P - - "make" end-members - fspm = fspr - 2 (mod) - spro = 3/4 fspr + 1/4 spr4 - 3.5 (od) - ospr = 1/2 andr - 1/2 gr + spr5 - 16 (make) - -# - ================================================================= - Cordierite: MnFMASH - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - coded by axe attack on 11 October 2011 - - E-m Formula Mixing sites - X H - Fe Mg Mn H2O v - crd Mg2Al4Si5O18 0 2 0 0 1 - fcrd Fe2Al4Si5O18 2 0 0 0 1 - hcrd Mg2Al4Si5O17(OH)2 0 2 0 1 0 - mncd Mg2Al4Si5O18 0 0 2 0 1 - - x -> xFeX/(xFeX + xMgX) - m -> xMnX - h -> xH2OH - ------------------------------------------------- -# - - starting guesses - x(cd) = 0.30000 - m(cd) = 0.020000 - h(cd) = 0.70000 - - site fractions - xFeX = x + (-m)*x - xMgX = 1 - m - x + m*x - xMnX = m - xH2OH = h - xvH = 1 - h - - proportions - crd = 1 - h - m - x + m*x - fcrd = x + (-m)*x - hcrd = h - mncd = m - - ideal mixing activities - crd = xMgX**2*xvH - fcrd = xFeX**2*xvH - hcrd = xMgX**2*xH2OH - mncd = xMnX**2*xvH - - non-ideality by symmetric formalism - W(crd,fcrd) = 8 - W(crd,hcrd) = 0 - W(crd,mncd) = 6 - W(fcrd,hcrd) = 9 - W(fcrd,mncd) = 4 - W(hcrd,mncd) = 6 - - "make" end-members - mncd = e-mncrd - 4.21 (rcal) - -# - ================================================================= - staurolite: FMMnASHTO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - coded by axe attack on 13 July 2011 - - - E-m Formula Mixing sites - X Y - Mg Fe Mn Al Fe3 Ti v - mstm Mg4Al18Si7.5O44(OH)4 4 0 0 2 0 0 0 - fst Fe4Al18Si7.5O44(OH)4 0 4 0 2 0 0 0 - mnstm Mn4Al18Si7.5O44(OH)4 0 0 4 2 0 0 0 - msto Mg4Fe2Al16Si7.5O44(OH)4 4 0 0 0 2 0 0 - mstt Mg4Ti1.5Al16Si7.5O44(OH)4 4 0 0 0 0 3/2 1/2 - - x -> xFeX/(xFeX + xMgX) - m -> xMnX - f -> xFe3Y - t -> xTiY - ------------------------------------------------- -# - - starting guesses - x(st) = 0.88000 - m(st) = 0.020000 - f(st) = 0.050000 - t(st) = 0.040000 - - site fractions - xMgX = 1 - m - x + m*x - xFeX = x + (-m)*x - xMnX = m - xAlY = 1 - f - 4/3*t - xFe3Y = f - xTiY = t - xvY = 1/3*t - - proportions - mstm = 1 - f - m - x - 4/3*t + m*x - fst = x + (-m)*x - mnstm = m - msto = f - mstt = 4/3*t - - ideal mixing activities - mstm = xMgX**4*xAlY**2 - fst = xFeX**4*xAlY**2 - mnstm = xMnX**4*xAlY**2 - msto = xMgX**4*xFe3Y**2 - mstt = 3.0792*xMgX**4*xTiY**(3/2)*xvY**(1/2) - - non-ideality by symmetric formalism - W(mstm,fst) = 16 - W(mstm,mnstm) = 12 - W(mstm,msto) = 2 - W(mstm,mstt) = 20 - W(fst,mnstm) = 8 - W(fst,msto) = 18 - W(fst,mstt) = 36 - W(mnstm,msto) = 14 - W(mnstm,mstt) = 32 - W(msto,mstt) = 30 - - "make" end-members - mstm = mst - 8 (tran) - mnstm = mnst - 0.19 (rcal) - msto = mst - gr + andr + 9 (make) - mstt = mst - cor + 3/2 ru + 13 (make) - -# - ================================================================= - chlorite: FMMnASHO - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - - coded by axe attack on 08 March 2011 - - E-m Formula Mixing sites - M1 M23 M4 T2 - Mg Mn Fe Al Mg Mn Fe Mg Fe Fe3 Al Si Al - clin Mg5Al2Si3O10(OH)8 1 0 0 0 4 0 0 0 0 0 1 1 1 - afchl Mg6Si4O10(OH)8 1 0 0 0 4 0 0 1 0 0 0 2 0 - ames Mg4Al4Si2O10(OH)8 0 0 0 1 4 0 0 0 0 0 1 0 2 - daph Fe5Al2Si3O10(OH)8 0 0 1 0 0 0 4 0 0 0 1 1 1 - ochl1 Fe5MgSi4O10(OH)8 1 0 0 0 0 0 4 0 1 0 0 2 0 - ordered intermediate - ochl4 FeMg5Si4O10(OH)8 0 0 1 0 4 0 0 1 0 0 0 2 0 - ordered intermediate - f3clin Mg5AlFeSi3O10(OH)8 1 0 0 0 4 0 0 0 0 1 0 1 1 - mmchl Mn5Al2Si3O10(OH)8 0 1 0 0 0 4 0 0 0 0 1 1 1 - - x -> (xFeM1 + 4 xFeM23 + xFeM4)/(xFeM1 + 4 xFeM23 + xFeM4 + xMgM1 + 4 xMgM23 + xMgM4) - y -> (xAlM1 + xAlM4)/2 - f -> xFe3M4 - m -> xMnM23 - QAl -> (xAlM4 - xAlM1)/2 - order variable - Q1 -> x - xFeM1/(xFeM1 + xMgM1) - order variable - Q4 -> x - xFeM4/(xFeM4 + xMgM4) - order variable - ------------------------------------------------- -# - - starting guesses - x(chl) = 0.30000 - y(chl) = 0.55000 - f(chl) = 0.050000 - m(chl) = 0.030000 - QAl(chl) = 0.42000 range -1 <> 1 order variable - Q1(chl) = -0.18000 range -1 <> 1 order variable - Q4(chl) = -0.26000 range -1 <> 1 order variable - - site fractions - xMgM1 = 1 - m + Q1 + QAl - x - y + (-m)*Q1 + Q1*QAl + m*x + (-QAl)*x + (-Q1)*y + x*y - xMnM1 = m - xFeM1 = -Q1 + x + m*Q1 + (-Q1)*QAl + (-m)*x + QAl*x + Q1*y + (-x)*y - xAlM1 = -QAl + y - xMgM23 = 1 - 1/4*Q1 - 1/4*Q4 - m - x + 1/4*m*Q1 + 1/4*f*Q4 + (-1/4*Q1)*QAl + 1/4*Q4*QAl + m*x + 1/4*Q1*y + 1/4*Q4*y - xMnM23 = m - xFeM23 = 1/4*Q1 + 1/4*Q4 + x + (-1/4*m)*Q1 + (-1/4*f)*Q4 + 1/4*Q1*QAl + (-1/4*Q4)*QAl + (-m)*x + (-1/4*Q1)*y + (-1/4*Q4)*y - xMgM4 = 1 - f + Q4 - QAl - x - y + (-f)*Q4 + (-Q4)*QAl + f*x + QAl*x + (-Q4)*y + x*y - xFeM4 = -Q4 + x + f*Q4 + Q4*QAl + (-f)*x + (-QAl)*x + Q4*y + (-x)*y - xFe3M4 = f - xAlM4 = QAl + y - xSiT2 = 1 - 1/2*f - y - xAlT2 = 1/2*f + y - - proportions - clin = -1/4*Q1 - m + 2QAl - 5/4*Q4 + 1/4*m*Q1 + 5/4*f*Q4 + (-1/4*Q1)*QAl + 5/4*Q4*QAl + (-f)*x + m*x + (-QAl)*x + 1/4*Q1*y + 5/4*Q4*y + (-x)*y - afchl = 1 - f - QAl - y - 2x + 5/4*Q1 + 9/4*Q4 + (-5/4*m)*Q1 + (-9/4*f)*Q4 + 5/4*Q1*QAl + (-9/4*Q4)*QAl + 2f*x + QAl*x + (-5/4*Q1)*y + (-9/4*Q4)*y + 3x*y - ames = -QAl + y - daph = 1/4*Q1 + 5/4*Q4 + (-1/4*m)*Q1 + (-5/4*f)*Q4 + 1/4*Q1*QAl + (-5/4*Q4)*QAl + f*x + (-m)*x + QAl*x + (-1/4*Q1)*y + (-5/4*Q4)*y + x*y - ochl1 = -Q4 + x + f*Q4 + Q4*QAl + (-f)*x + (-QAl)*x + Q4*y + (-x)*y - ochl4 = x - 5/4*Q1 - 5/4*Q4 + 5/4*m*Q1 + 5/4*f*Q4 + (-5/4*Q1)*QAl + 5/4*Q4*QAl + (-f)*x + 5/4*Q1*y + 5/4*Q4*y + (-2x)*y - f3clin = f - mmchl = m - - ideal mixing activities - clin = 4*xMgM1*xMgM23**4*xAlM4*xSiT2*xAlT2 - afchl = xMgM1*xMgM23**4*xMgM4*xSiT2**2 - ames = xAlM1*xMgM23**4*xAlM4*xAlT2**2 - daph = 4*xFeM1*xFeM23**4*xAlM4*xSiT2*xAlT2 - ochl1 = xMgM1*xFeM23**4*xFeM4*xSiT2**2 - ochl4 = xFeM1*xMgM23**4*xMgM4*xSiT2**2 - f3clin = 4*xMgM1*xMgM23**4*xFe3M4*xSiT2*xAlT2 - mmchl = 4*xMnM1*xMnM23**4*xAlM4*xSiT2*xAlT2 - - non-ideality by symmetric formalism - W(clin,afchl) = 17 - W(clin,ames) = 17 - W(clin,daph) = 20 - W(clin,ochl1) = 30 - W(clin,ochl4) = 21 - W(clin,f3clin) = 2 - W(clin,mmchl) = 6 - W(afchl,ames) = 16 - W(afchl,daph) = 37 - W(afchl,ochl1) = 20 - W(afchl,ochl4) = 4 - W(afchl,f3clin) = 15 - W(afchl,mmchl) = 23 - W(ames,daph) = 30 - W(ames,ochl1) = 29 - W(ames,ochl4) = 13 - W(ames,f3clin) = 19 - W(ames,mmchl) = 17 - W(daph,ochl1) = 18 - W(daph,ochl4) = 33 - W(daph,f3clin) = 22 - W(daph,mmchl) = 4 - W(ochl1,ochl4) = 24 - W(ochl1,f3clin) = 28.6 - W(ochl1,mmchl) = 19 - W(ochl4,f3clin) = 19 - W(ochl4,mmchl) = 22 - W(f3clin,mmchl) = 8 - - "make" end-members - ochl1 = afchl - clin + daph + 3 (od) - ochl4 = afchl - 1/5 clin + 1/5 daph + 2.4 (od) - f3clin = clin - 1/2 gr + 1/2 andr + 2 (make) - mmchl = mnchl - 5.67 (rcal) - -# - ================================================================= - Chloritoid: FMMnASHO - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - - coded by axe attack on 09 July 2011 - - E-m Formula Mixing sites - M1A M1B - Al Fe3 Fe Mg Mn - mctd MgAl2SiO5(OH)2 1/2 0 0 1 0 - fctd FeAl2SiO5(OH)2 1/2 0 1 0 0 - mnct MnAl2SiO5(OH)2 1/2 0 0 0 1 - ctdo MgFe0.5Al1.5SiO5(OH)2 0 1/2 0 1 0 - - x -> xFeM1B/(xFeM1B + xMgM1B) - m -> xMnM1B - f -> xFe3M1A - ------------------------------------------------- -# - - starting guesses - x(ctd) = 0.88000 - m(ctd) = 0.010000 - f(ctd) = 0.020000 - - site fractions - xAlM1A = 1 - f - xFe3M1A = f - xFeM1B = x + (-m)*x - xMgM1B = 1 - m - x + m*x - xMnM1B = m - - proportions - mctd = 1 - f - m - x + m*x - fctd = x + (-m)*x - mnct = m - ctdo = f - - ideal mixing activities - mctd = xAlM1A**(1/2)*xMgM1B - fctd = xAlM1A**(1/2)*xFeM1B - mnct = xAlM1A**(1/2)*xMnM1B - ctdo = xFe3M1A**(1/2)*xMgM1B - - non-ideality by symmetric formalism - W(mctd,fctd) = 4 - W(mctd,mnct) = 3 - W(mctd,ctdo) = 1 - W(fctd,mnct) = 3 - W(fctd,ctdo) = 5 - W(mnct,ctdo) = 4 - - "make" end-members - mnct = mnctd + 0.66 (rcal) - ctdo = mctd + 1/4 andr - 1/4 gr + 13.5 (make) - -# - ==================================================================== - Spinel: FMATO - - White, RW, Powell, R & Clarke, GL (2002) The interpretation of reaction textures - in Fe-rich metapelitic granulites of the Musgrave Block, central Australia: - constraints from mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3- - SiO2-H2O-TiO2-Fe2O3. Journal of Metamorphic Geology, 20, 41-55. - - E-m Formula "Mixing sites" (not true sites) - M1 M2 - Mg Fe Al Fe3 Ti - herc FeAl2O4 0 1 2 0 0 - sp MgAl2O4 1 0 2 0 0 - mt Fe3O4 0 1 0 2 0 - usp Fe2TiO4 0 1 0 0 1 - - x -> xFe2M1/(xMgM1 + xFe2M1) - y -> xAlM2/(xAlM2 + xFe3M2 + 2 xTiM2) - z -> 2 xTiM2/(xAlM2 + xFe3M2 + 2 xTiM2) - -------------------------------------------------- -# - - starting guesses - x(sp) = 0.90000 - y(sp) = 0.95000 - z(sp) = 0.010000 - - site fractions - x(Al) = y - x(Fe3) = 1 - y - z - x(Ti) = z - x(Mg) = 1 - x - x(Fe2) = x - - proportions - herc = y + (-1 + x)*(1 + z) - sp = (1 - x)*(1 + z) - mt = 1 - y - z - usp = z - - ideal mixing activities - herc = x(Al)*x(Fe2) - sp = x(Al)*x(Mg) - mt = x(Fe3)*x(Fe2) - usp = x(Ti)*x(Fe2) - - non-ideality by symmetric formalism - W(herc,sp) = 0 - W(herc,mt) = 18.5 - W(herc,usp) = 27 - W(sp,mt) = 40 - W(sp,usp) = 30 - W(mt,usp) = 0 - -# - ================================================================= - Ilmenite: FMMnTO - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - - This model may give implausibly high Mg contents, in which - case the older, Mg,Mn-free model ilm would be preferable. - - coded by axe attack on 08 March 2011 - - E-m Formula Mixing sites - A B - Fe Ti Mg Mn Fe3 Fe Ti Fe3 - oilm FeTiO3 1 0 0 0 0 0 1 0 - ordered ilm - dilm FeTiO3 1/2 1/2 0 0 0 1/2 1/2 0 - disordered ilm - dhem Fe2O3 0 0 0 0 1 0 0 1 - disordered hem - geik MgTiO3 0 0 1 0 0 0 1 0 - pnt MnTiO3 0 0 0 1 0 0 1 0 - - i -> 1 - xFe3A - g -> xMgA - m -> xMnA - Q -> xFeA - xFeB - order variable - ------------------------------------------------- -# - - starting guesses - i(ilmm) = 0.90000 - g(ilmm) = 0.020000 - m(ilmm) = 0.020000 - Q(ilmm) = 0.85000 range -1 <> 1 order variable - - site fractions - xFeA = -1/2*g + 1/2*i - 1/2*m + 1/2*Q - xTiA = -1/2*g + 1/2*i - 1/2*m - 1/2*Q - xMgA = g - xMnA = m - xFe3A = 1 - i - xFeB = -1/2*g + 1/2*i - 1/2*m - 1/2*Q - xTiB = 1/2*g + 1/2*i + 1/2*m + 1/2*Q - xFe3B = 1 - i - - proportions - oilm = Q - dilm = -g + i - m - Q - dhem = 1 - i - geik = g - pnt = m - - ideal mixing activities - oilm = xFeA*xTiB - dilm = 4*xFeA**(1/2)*xTiA**(1/2)*xFeB**(1/2)*xTiB**(1/2) - dhem = xFe3A*xFe3B - geik = xMgA*xTiB - pnt = xMnA*xTiB - - non-ideality by symmetric formalism - W(oilm,dilm) = 15.6 - W(oilm,dhem) = 26.6 - W(oilm,geik) = 4 - W(oilm,pnt) = 2 - W(dilm,dhem) = 11 - W(dilm,geik) = 4 - W(dilm,pnt) = 2 - W(dhem,geik) = 36 - W(dhem,pnt) = 25 - W(geik,pnt) = 4 - - "make" end-members - oilm = d-ilm - 13.6075 + 0.009426*T (od) - dilm = d-ilm + 1.9928 - 0.0021*T (od) - dhem = d-hem - -# - ================================================================= - Ilmenite: FTO - - White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and - Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: - mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. - Journal of Metamorphic Geology, 18, 497-511. - - E-m Formula Mixing sites - A B -Fe2 Ti Fe3 Fe2 Ti Fe3 - oilm FeTiO3 1 0 0 0 1 0 - ordered ilm - dilm FeTiO3 1/2 1/2 0 1/2 1/2 0 - disordered ilm - dhem Fe2O3 0 0 1 0 0 1 - disordered hem - - x(ilm) = 1 - xFe3A - Q(ilm) = x(Fe2,A) - x(Fe2,B) - order variable - NOTE: Q(ilm) must have a range of -x to +x - -------------------------------------------------- -# - - starting guesses - x(ilm) = 0.80000 - Q(ilm) = 0.55000 range -0.99 <> 0.99 order variable - - site fractions - xFe2A = 1/2*x + 1/2*Q - xTiA = 1/2*x - 1/2*Q - xFe3A = 1 - x - xFe2B = 1/2*x - 1/2*Q - xTiB = 1/2*x + 1/2*Q - xFe3B = 1 - x - - proportions - oilm = Q - dilm = x - Q - dhem = 1 - x - - ideal mixing activities - oilm = xFe2A*xTiB - dilm = 4*xFe2A**(1/2)*xTiA**(1/2)*xFe2B**(1/2)*xTiB**(1/2) - dhem = xFe3A*xFe3B - - non-ideality by symmetric formalism - W(oilm,dilm) = 15.6 - W(oilm,dhem) = 26.6 - W(dilm,dhem) = 11 - - "make" end-members - oilm = d-ilm - 13.6075 + 0.009426*T (od) - dilm = d-ilm + 1.9928 - 0.0021*T (od) - dhem = d-hem - -# - ============================================================= - Magnetite: FTO - - Alternative magnetite: use for SUBSOLIDUS equilibria only! - (greenschist->amphibolite grade) - - White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and - Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: - mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. - Journal of Metamorphic Geology, 18, 497-511. - - E-m Formula Mixing sites - T M - Fe Fe3 Fe Fe3 Ti - imt Fe3O4 0 1 1 1 0 - dmt Fe3O4 1/3 2/3 2/3 4/3 0 - usp Fe2TiO4 1 0 1 0 1 - - x -> 1 - 2 xTiM - Q -> xFe3T ONeils inversion parameter - ============================================================= -# - - starting guesses - x(mt1) = 0.97040 - Q(mt1) = 0.74720 order variable - - site fractions - xTiM = 1/2 - 1/2*x - xFe3M = x - 1/2*Q - xFeM = 1/2 - 1/2*x + 1/2*Q - xFe3T = Q - xFeT = 1 - Q - - proportions - imt = -2x + 3Q - dmt = 3x - 3Q - usp = 1 - x - - ideal mixing activities - imt = 4*xFe3M*xFeM*xFe3T - dmt = 27/4*xFe3M**(4/3)*xFeM**(2/3)*xFe3T**(2/3)*xFeT**(1/3) - usp = 4*xTiM*xFeM*xFeT - - non-ideality by symmetric formalism - W(imt,dmt) = 2.4 - W(imt,usp) = 1 - W(dmt,usp) = -5 - - "make" end-members - imt = d-mt - 1.8595 + 0.003166*T (od) - dmt = d-mt + 1.3305 - 0.001184*T (od) - diff --git a/python/input_database_TC/tc-ds62.txt b/python/input_database_TC/tc-ds62.txt deleted file mode 100755 index 592a0a68..00000000 --- a/python/input_database_TC/tc-ds62.txt +++ /dev/null @@ -1,1024 +0,0 @@ - fo 2 5 2.0000 1 1.0000 10 4.0000 0 - -2172.59 0.09510 4.3660 - 0.2333 0.000001494 -603.8 -1.8697 - 0.0000285 1285.00 3.84 -0.00300 0 - fa 2 4 2.0000 1 1.0000 10 4.0000 0 - -1477.72 0.15100 4.6310 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000282 1256.00 4.68 -0.00370 0 - teph 2 6 2.0000 1 1.0000 10 4.0000 0 - -1733.97 0.15590 4.8990 - 0.2196 0.000000000 -1292.7 -1.3083 - 0.0000286 1256.00 4.68 -0.00370 0 - lrn 2 7 2.0000 1 1.0000 10 4.0000 0 - -2306.92 0.12760 5.1600 - 0.2475 -0.000003206 0.0 -2.0519 - 0.0000290 985.00 4.07 -0.00410 1 1710 0.01003 0.0500 - mont 1 7 1.0000 5 1.0000 1 1.0000 10 4.0000 0 - -2251.26 0.10950 5.1480 - 0.2507 -0.000010433 -797.2 -1.9961 - 0.0000287 1134.00 3.87 -0.00340 0 - chum 8 5 9.0000 1 4.0000 10 18.0000 11 2.0000 0 - -9613.54 0.44050 19.8010 - 1.0710 -0.000016533 -7899.6 -7.3739 - 0.0000320 1199.00 4.58 -0.00380 0 - chdr 5 5 5.0000 1 2.0000 10 10.0000 11 2.0000 0 - -5254.89 0.26000 11.0840 - 0.6250 -0.000001088 -2259.9 -4.9107 - 0.0000182 1161.00 4.80 -0.00410 0 - mwd 2 5 2.0000 1 1.0000 10 4.0000 0 - -2138.52 0.09390 4.0510 - 0.2087 0.000003942 -1709.5 -1.3028 - 0.0000237 1726.00 3.84 -0.00220 0 - fwd 2 4 2.0000 1 1.0000 10 4.0000 0 - -1467.90 0.14600 4.3210 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000273 1690.00 4.35 -0.00260 0 - mrw 2 5 2.0000 1 1.0000 10 4.0000 0 - -2127.68 0.09000 3.9490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1781.00 4.35 -0.00240 0 - frw 2 4 2.0000 1 1.0000 10 4.0000 0 - -1471.76 0.14000 4.2030 - 0.1668 0.000042610 -1705.4 -0.5414 - 0.0000222 1977.00 4.92 -0.00250 0 - mpv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1443.03 0.06260 2.4450 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2510.00 4.14 -0.00160 0 - fpv 1 4 1.0000 1 1.0000 10 3.0000 0 - -1084.64 0.09100 2.5480 - 0.1332 0.000010830 -3661.4 -0.3147 - 0.0000187 2810.00 4.14 -0.00160 0 - apv 2 3 2.0000 10 3.0000 0 - -1646.63 0.05180 2.5400 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2030.00 4.00 -0.00200 0 - cpv 1 7 1.0000 1 1.0000 10 3.0000 0 - -1541.73 0.07350 2.7450 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000187 2360.00 3.90 -0.00160 0 - mak 1 5 1.0000 1 1.0000 10 3.0000 0 - -1490.87 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - fak 1 4 1.0000 1 1.0000 10 3.0000 0 - -1142.14 0.09150 2.7600 - 0.1003 0.000013328 -4364.9 0.4198 - 0.0000212 2180.00 4.55 -0.00220 0 - maj 3 5 4.0000 1 4.0000 10 12.0000 0 - -6050.40 0.25520 11.4570 - 0.7136 -0.000000997 -1158.2 -6.6223 - 0.0000183 1600.00 4.56 -0.00280 0 - py 3 5 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6281.96 0.26950 11.3130 - 0.6335 0.000000000 -5196.1 -4.3152 - 0.0000237 1743.00 4.05 -0.00230 0 - alm 3 4 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5260.70 0.34200 11.5250 - 0.6773 0.000000000 -3772.7 -5.0440 - 0.0000212 1900.00 2.98 -0.00160 0 - spss 3 6 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5693.49 0.33530 11.7920 - 0.6469 0.000000000 -4525.8 -4.4528 - 0.0000227 1740.00 6.68 -0.00380 0 - gr 3 7 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6643.01 0.25500 12.5350 - 0.6260 0.000000000 -5779.2 -4.0029 - 0.0000220 1720.00 5.53 -0.00320 0 - andr 3 7 3.0000 4 2.0000 1 3.0000 10 12.0000 0 - -5769.10 0.31640 13.2040 - 0.6386 0.000000000 -4955.1 -3.9892 - 0.0000286 1588.00 5.68 -0.00360 0 - knor 3 5 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -5687.71 0.31700 11.7380 - 0.6130 0.000003606 -4178.0 -3.7294 - 0.0000237 1743.00 4.05 -0.00230 0 - osma 2 9 1.0000 5 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14896.31 0.75500 37.8930 - 1.5407 -0.000011359 -10339.0 -11.6990 - 0.0000047 1290.00 4.10 -0.00310 0 - osmm 3 9 1.0000 5 3.0000 3 3.0000 1 11.0000 10 30.0000 0 - -14786.74 0.74000 38.4400 - 1.5255 -0.000010267 -10538.0 -11.3370 - 0.0000047 1290.00 4.10 -0.00310 0 - osfa 1 9 1.0000 4 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14215.49 0.78000 38.4500 - 1.5586 -0.000011359 -9476.5 -11.8450 - 0.0000049 1290.00 4.10 -0.00310 0 - vsv 1 7 19.0000 5 2.0000 3 11.0000 1 18.0000 10 78.0000 11 9.0000 0 - -42345.82 1.89000 85.2000 - 4.4880 -0.000057952 -22269.3 -33.4780 - 0.0000275 1255.00 4.80 -0.00380 0 - and 1 3 2.0000 1 1.0000 10 5.0000 0 - -2588.67 0.09270 5.1530 - 0.2773 -0.000006588 -1914.1 -2.2656 - 0.0000181 1442.00 6.89 -0.00480 0 - ky 1 3 2.0000 1 1.0000 10 5.0000 0 - -2592.97 0.08350 4.4140 - 0.2794 -0.000007124 -2055.6 -2.2894 - 0.0000192 1601.00 4.05 -0.00250 0 - sill 1 3 2.0000 1 1.0000 10 5.0000 0 - -2585.79 0.09540 4.9860 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000112 1640.00 5.06 -0.00310 2 4.75 0.0100 4.75 0.0100 1 0.25 - smul 1 3 2.0000 1 1.0000 10 5.0000 0 - -2569.21 0.10150 4.9870 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000136 1740.00 4.00 -0.00230 0 - amul 2 3 2.5000 1 0.5000 10 4.7500 0 - -2485.53 0.11300 5.0830 - 0.2448 0.000000968 -2533.3 -1.6416 - 0.0000136 1740.00 4.00 -0.00230 0 - tpz 1 3 2.0000 1 1.0000 10 6.0000 11 2.0000 0 - -2900.71 0.10050 5.3390 - 0.3877 -0.000007120 -857.2 -3.7442 - 0.0000157 1315.00 4.06 -0.00310 0 - mst 4 5 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -25123.74 0.91000 44.2600 - 2.8205 -0.000059366 -13774.0 -24.1260 - 0.0000181 1684.00 4.05 -0.00240 0 - fst 4 4 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -23754.63 1.01000 44.8800 - 2.8800 -0.000056595 -10642.0 -25.3730 - 0.0000183 1800.00 4.76 -0.00260 0 - mnst 4 6 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -24245.85 1.03400 45.4600 - 2.8733 -0.000089064 -12688.0 -24.7490 - 0.0000209 1800.00 4.76 -0.00260 0 - mctd 1 5 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3549.25 0.14600 6.8750 - 0.4174 -0.000003771 -2920.6 -3.4178 - 0.0000263 1456.00 4.06 -0.00280 0 - fctd 1 4 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3208.29 0.16700 6.9800 - 0.4161 -0.000003477 -2835.9 -3.3603 - 0.0000280 1456.00 4.06 -0.00280 0 - mnctd 1 6 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3336.15 0.16600 7.1750 - 0.4644 -0.000012654 -1147.2 -4.3410 - 0.0000260 1456.00 4.06 -0.00280 0 - merw 1 7 3.0000 5 1.0000 1 2.0000 10 8.0000 0 - -4545.70 0.25310 9.8470 - 0.4175 0.000008117 -2923.0 -2.3203 - 0.0000319 1200.00 4.07 -0.00340 0 - spu 5 7 5.0000 1 2.0000 12 1.0000 10 11.0000 0 - -5846.72 0.33200 14.6970 - 0.6141 -0.000003508 -2493.1 -4.1680 - 0.0000340 950.00 4.09 -0.00430 0 - zo 1 7 2.0000 3 3.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6896.29 0.29800 13.5750 - 0.6620 0.000010416 -6006.4 -4.2607 - 0.0000312 1044.00 4.00 -0.00380 0 - cz 1 7 2.0000 3 3.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6895.54 0.30100 13.6300 - 0.6309 0.000013693 -6645.8 -3.7311 - 0.0000233 1197.00 4.07 -0.00340 0 - ep 2 7 2.0000 3 2.0000 4 1.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6473.83 0.31500 13.9200 - 0.6133 0.000022070 -7160.0 -2.9877 - 0.0000234 1340.00 4.00 -0.00300 0 - fep 2 7 2.0000 3 1.0000 4 2.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6028.59 0.32900 14.2100 - 0.5847 0.000030447 -7674.2 -2.2443 - 0.0000231 1513.00 4.00 -0.00260 0 - pmt 2 7 2.0000 3 2.0000 6 1.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6543.03 0.34000 13.8200 - 0.5698 0.000027790 -5442.9 -2.8126 - 0.0000238 1197.00 4.07 -0.00340 0 - law 1 7 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4868.63 0.22900 10.1320 - 0.6878 0.000001566 375.9 -7.1792 - 0.0000265 1229.00 5.45 -0.00440 0 - mpm 4 7 4.0000 3 5.0000 5 1.0000 1 6.0000 10 28.0000 11 7.0000 0 - -14386.91 0.62900 29.5500 - 1.7208 -0.000024928 -5998.7 -14.6203 - 0.0000248 1615.00 4.05 -0.00250 0 - fpm 4 7 4.0000 3 5.0000 4 1.0000 1 6.0000 10 28.0000 11 7.0000 0 - -14034.04 0.65700 29.6800 - 1.7372 -0.000024582 -5161.1 -14.9630 - 0.0000249 1615.00 4.05 -0.00250 0 - jgd 4 7 4.0000 4 6.0000 1 6.0000 10 28.0000 11 7.0000 0 - -11808.96 0.83000 31.0800 - 1.7954 -0.000037986 -4455.7 -14.8880 - 0.0000249 1615.00 4.05 -0.00250 0 - geh 1 7 2.0000 3 2.0000 1 1.0000 10 7.0000 0 - -3992.24 0.19850 9.0240 - 0.4057 -0.000007099 -1188.3 -3.1744 - 0.0000223 1080.00 4.08 -0.00380 2 7.51 0.0900 7.50 0.0900 1 0.80 - ak 1 7 2.0000 5 1.0000 1 2.0000 10 7.0000 0 - -3865.62 0.21250 9.2540 - 0.3854 0.000003209 -247.5 -2.8899 - 0.0000257 1420.00 4.06 -0.00290 0 - rnk 3 7 3.0000 1 2.0000 10 7.0000 0 - -3943.82 0.21000 9.6510 - 0.3723 -0.000002893 -2462.4 -2.1813 - 0.0000328 950.00 4.09 -0.00430 0 - ty 5 7 5.0000 1 2.0000 12 2.0000 10 13.0000 0 - -6368.04 0.39000 17.0390 - 0.7417 -0.000005345 -1434.6 -5.8785 - 0.0000342 950.00 4.09 -0.00430 0 - crd 1 5 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -9163.43 0.40410 23.3220 - 0.9061 0.000000000 -7902.0 -6.2934 - 0.0000068 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - hcrd 1 5 2.0000 3 4.0000 1 5.0000 10 19.0000 11 2.0000 0 - -9448.52 0.48300 23.3220 - 0.9553 0.000000000 -8352.6 -6.3012 - 0.0000067 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - fcrd 2 4 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -8444.07 0.46100 23.7100 - 0.9240 0.000000000 -7039.4 -6.4396 - 0.0000067 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - mncrd 1 6 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -8693.59 0.47300 24.0270 - 0.8865 0.000000000 -8840.0 -5.5904 - 0.0000069 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - phA 7 5 7.0000 1 2.0000 10 14.0000 11 6.0000 0 - -7129.62 0.35050 15.4220 - 0.9620 -0.000011521 -4517.8 -7.7247 - 0.0000355 1450.00 4.06 -0.00280 0 - sph 1 7 1.0000 2 1.0000 1 1.0000 10 5.0000 0 - -2601.66 0.12400 5.5650 - 0.2279 0.000002924 -3539.5 -0.8943 - 0.0000158 1017.00 9.85 -0.00970 1 485 0.00040 0.0050 - cstn 1 7 1.0000 1 2.0000 10 5.0000 0 - -2496.35 0.09950 4.8180 - 0.2056 0.000006034 -5517.7 -0.3526 - 0.0000158 1782.00 4.00 -0.00220 0 - zrc 2 16 1.0000 1 1.0000 10 4.0000 0 - -2035.07 0.08303 3.9260 - 0.2320 -0.000014405 0.0 -2.2382 - 0.0000125 2301.00 4.04 -0.00180 0 - en 1 5 2.0000 1 2.0000 10 6.0000 0 - -3090.22 0.13250 6.2620 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000227 1059.00 8.65 -0.00820 0 - pren 1 5 2.0000 1 2.0000 10 6.0000 0 - -3084.56 0.13700 6.4760 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000230 1059.00 8.65 -0.00820 0 - cen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3091.11 0.13200 6.2640 - 0.3060 -0.000003793 -3041.7 -1.8521 - 0.0000211 1059.00 8.65 -0.00820 0 - hen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3082.73 0.13170 6.0990 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000226 1500.00 5.50 -0.00360 0 - fs 2 4 2.0000 1 2.0000 10 6.0000 0 - -2388.71 0.18990 6.5920 - 0.3987 -0.000006579 1290.1 -4.0580 - 0.0000326 1010.00 4.08 -0.00400 0 - mgts 1 5 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3196.67 0.13100 6.0500 - 0.3714 -0.000004082 -398.4 -3.5471 - 0.0000217 1028.00 8.55 -0.00830 0 - di 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3201.85 0.14290 6.6190 - 0.3145 0.000000041 -2745.9 -2.0201 - 0.0000273 1192.00 5.19 -0.00440 0 - hed 2 7 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2842.06 0.17500 6.7950 - 0.3402 0.000000812 -1047.8 -2.6467 - 0.0000238 1192.00 3.97 -0.00330 0 - jd 1 8 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3025.27 0.13350 6.0400 - 0.3194 0.000003616 -1173.9 -2.4695 - 0.0000210 1281.00 3.81 -0.00300 0 - acm 1 8 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2583.43 0.17060 6.4590 - 0.3071 0.000016758 -1685.5 -2.1258 - 0.0000211 1060.00 4.08 -0.00380 0 - kos 1 8 1.0000 19 1.0000 1 2.0000 10 6.0000 0 - -2746.84 0.14965 6.3090 - 0.3092 0.000005419 -664.6 -2.1766 - 0.0000194 1308.00 3.00 -0.00230 0 - cats 1 7 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3310.11 0.13500 6.3560 - 0.3476 -0.000006974 -1781.6 -2.7575 - 0.0000208 1192.00 5.19 -0.00440 2 3.80 0.0100 3.80 0.0100 1 0.25 - caes 1 7 0.5000 3 1.0000 1 2.0000 10 6.0000 0 - -3002.02 0.12700 6.0500 - 0.3620 -0.000016944 -175.9 -3.5657 - 0.0000231 1192.00 5.19 -0.00440 0 - rhod 1 6 1.0000 1 1.0000 10 3.0000 0 - -1322.38 0.10050 3.4940 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000281 840.00 4.00 -0.00480 0 - pxmn 1 6 1.0000 1 1.0000 10 3.0000 0 - -1323.16 0.09930 3.4720 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000280 840.00 4.00 -0.00480 0 - wo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1633.77 0.08250 3.9930 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000254 795.00 4.10 -0.00520 0 - pswo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1627.96 0.08780 4.0080 - 0.1578 0.000000000 -967.3 -1.0754 - 0.0000285 1100.00 4.08 -0.00370 0 - wal 1 7 1.0000 1 1.0000 10 3.0000 0 - -1625.90 0.08350 3.7633 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000254 795.00 4.10 -0.00520 0 - tr 2 7 2.0000 5 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12304.87 0.55300 27.2700 - 1.2602 0.000003830 -11455.0 -8.2376 - 0.0000261 762.00 4.10 -0.00540 0 - fact 5 7 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10504.12 0.71000 28.4200 - 1.2900 0.000029992 -8447.5 -8.9470 - 0.0000288 760.00 4.10 -0.00540 0 - ts 2 7 2.0000 5 3.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12555.27 0.53300 26.8000 - 1.2448 0.000024348 -11965.0 -8.1121 - 0.0000266 760.00 4.10 -0.00540 0 - parg 4 8 1.0000 7 2.0000 5 4.0000 3 3.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12664.73 0.63500 27.1900 - 1.2802 0.000022997 -12359.5 -8.0658 - 0.0000280 912.00 4.09 -0.00450 0 - gl 2 8 2.0000 5 3.0000 3 2.0000 1 8.0000 10 24.0000 11 2.0000 0 - -11960.24 0.53000 25.9800 - 1.7175 -0.000121070 7075.0 -19.2720 - 0.0000149 883.00 4.09 -0.00460 0 - fgl 3 8 2.0000 3 2.0000 4 3.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10880.21 0.62400 26.5900 - 1.7629 -0.000118992 9423.7 -20.2071 - 0.0000183 890.00 4.09 -0.00460 0 - rieb 2 8 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10024.78 0.69500 27.4900 - 1.7873 -0.000124882 9627.1 -20.2755 - 0.0000181 890.00 4.09 -0.00460 0 - anth 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12066.84 0.53700 26.5400 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - fanth 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9624.52 0.72500 27.8700 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 700.00 4.11 -0.00590 0 - cumm 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12064.69 0.53800 26.3300 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - grun 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9607.15 0.73500 27.8400 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 648.00 4.12 -0.00640 0 - ged 5 5 5.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12329.14 0.51700 25.5480 - 1.3077 0.000023642 -9307.4 -9.7990 - 0.0000241 770.00 4.10 -0.00530 0 - spr4 4 5 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -11022.02 0.42550 19.9000 - 1.1331 -0.000007596 -8816.6 -8.1806 - 0.0000205 2500.00 4.04 -0.00160 0 - spr5 4 5 3.0000 3 10.0000 1 1.0000 10 20.0000 0 - -11135.57 0.41950 19.7500 - 1.1034 0.000001015 -10957.0 -7.4092 - 0.0000206 2500.00 4.04 -0.00160 0 - fspr 4 4 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -9659.53 0.48500 19.9230 - 1.1329 -0.000007348 -10420.2 -7.0366 - 0.0000196 2500.00 4.04 -0.00170 0 - mcar 1 5 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4771.05 0.22150 10.5900 - 0.6830 -0.000014054 291.0 -6.9764 - 0.0000243 525.00 4.14 -0.00790 0 - fcar 1 4 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4411.44 0.25110 10.6950 - 0.6866 -0.000012415 186.0 -6.8840 - 0.0000221 525.00 4.14 -0.00790 0 - deer 12 4 18.0000 1 12.0000 10 50.0000 11 10.0000 0 - -18341.40 1.65000 55.7400 - 3.1644 -0.000027883 -5039.1 -26.7210 - 0.0000275 630.00 4.12 -0.00650 0 - mu 2 9 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5976.51 0.29200 14.0830 - 0.7564 -0.000019840 -2170.0 -6.9792 - 0.0000307 490.00 4.15 -0.00850 0 - cel 1 9 1.0000 5 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5834.84 0.29000 13.9570 - 0.7412 -0.000018748 -2368.8 -6.6169 - 0.0000307 700.00 4.11 -0.00590 0 - fcel 1 9 1.0000 4 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5468.49 0.33000 14.0700 - 0.7563 -0.000019147 -1586.1 -6.9287 - 0.0000318 700.00 4.11 -0.00590 0 - pa 1 8 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5942.84 0.27700 13.2110 - 0.8030 -0.000031580 217.0 -8.1510 - 0.0000370 515.00 6.51 -0.01260 0 - ma 1 7 1.0000 3 4.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6242.07 0.26500 12.9640 - 0.7444 -0.000016800 -2074.4 -6.7832 - 0.0000233 1000.00 4.08 -0.00410 0 - phl 2 9 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6214.88 0.32600 14.9640 - 0.7703 -0.000036939 -2328.9 -6.5316 - 0.0000380 513.00 7.33 -0.01430 0 - ann 3 9 1.0000 4 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5143.72 0.42000 15.4320 - 0.8157 -0.000034861 19.8 -7.4667 - 0.0000380 513.00 7.33 -0.01430 0 - mnbi 2 9 1.0000 6 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5477.52 0.43300 15.2640 - 0.8099 -0.000059213 -1514.4 -6.9987 - 0.0000380 530.00 7.33 -0.01430 0 - east 2 9 1.0000 5 2.0000 3 3.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6330.38 0.31800 14.7380 - 0.7855 -0.000038031 -2130.3 -6.8937 - 0.0000380 530.00 7.33 -0.01430 0 - naph 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6172.01 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - clin 2 5 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8909.16 0.43700 21.1400 - 1.1708 -0.000001508 -3825.8 -10.3150 - 0.0000204 870.00 4.09 -0.00470 0 - ames 2 5 4.0000 3 4.0000 1 2.0000 10 18.0000 11 8.0000 0 - -9040.46 0.41200 20.7100 - 1.1860 -0.000002599 -3627.2 -10.6770 - 0.0000200 870.00 4.09 -0.00470 0 - afchl 2 5 6.0000 1 4.0000 10 18.0000 11 8.0000 0 - -8727.86 0.43900 21.5700 - 1.1550 -0.000000417 -4024.4 -9.9529 - 0.0000204 870.00 4.09 -0.00470 0 - daph 3 4 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7116.91 0.58400 21.6200 - 1.1920 -0.000005940 -4826.4 -9.7683 - 0.0000227 870.00 4.09 -0.00470 0 - mnchl 2 6 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7702.32 0.59500 22.5900 - 1.1365 -0.000005243 -5548.1 -8.9115 - 0.0000223 870.00 4.09 -0.00470 0 - sud 2 5 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8626.54 0.39500 20.3000 - 1.4361 -0.000048749 -2748.5 -13.7640 - 0.0000199 870.00 4.09 -0.00470 0 - fsud 2 4 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7899.85 0.45600 20.4000 - 1.4663 -0.000047365 -1182.8 -14.3880 - 0.0000208 870.00 4.09 -0.00470 0 - prl 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5640.61 0.23900 12.8040 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - ta 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5897.17 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4798.54 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6001.29 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01440 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.78 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4819.31 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5866.00 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4122.00 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00640 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.17 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00370 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.64 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00370 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4361.00 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00640 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4369.19 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00450 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.62 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00630 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12551.07 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01430 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14288.38 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01430 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71404.69 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00940 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.48 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01090 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.48 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01090 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.35 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.70 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.69 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00480 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.64 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00470 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4271.89 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00440 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3791.96 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00220 0 - q 1 1 1.0000 10 2.0000 0 - -910.72 0.04143 2.2690 - 0.0929 -0.000000642 -714.9 -0.7161 - 0.0000000 730.00 6.00 -0.00820 1 847 0.00495 0.1188 - trd 1 1 1.0000 10 2.0000 0 - -907.11 0.04410 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02910 0 - crst 1 1 1.0000 10 2.0000 0 - -904.27 0.05086 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02720 0 - coe 1 1 1.0000 10 2.0000 0 - -907.00 0.03960 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00430 0 - stv 1 1 1.0000 10 2.0000 0 - -876.39 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00150 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.56 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00890 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2091.72 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00890 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.01 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00890 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13405.53 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00890 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2122.96 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00390 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.27 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01270 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.82 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000181 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.45 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00480 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.70 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00480 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10545.22 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.76 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00480 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.22 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01040 0 - lime 1 7 1.0000 10 1.0000 0 - -634.53 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00340 0 - ru 1 2 1.0000 10 2.0000 0 - -944.36 0.05050 1.8820 - 0.0904 0.000002900 0.0 -0.6238 - 0.0000224 2220.00 4.24 -0.00190 0 - per 1 5 1.0000 10 1.0000 0 - -601.53 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00240 0 - fper 1 4 1.0000 10 1.0000 0 - -259.87 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00320 0 - mang 1 6 1.0000 10 1.0000 0 - -385.55 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00270 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.27 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00170 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1474.44 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - hem 2 4 2.0000 10 3.0000 0 - -825.61 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00180 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1137.32 0.08300 2.9090 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2380.00 4.00 -0.00170 0 - bix 2 6 2.0000 10 3.0000 0 - -959.00 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00180 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.47 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00200 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.95 0.10550 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00490 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.96 0.07360 3.0860 - 0.1510 0.000000000 -1890.4 -0.6522 - 0.0000215 1700.00 8.30 -0.00490 0 - ilm 1 4 1.0000 2 1.0000 10 3.0000 0 - -1230.45 0.10950 3.1690 - 0.1389 0.000005081 -1288.8 -0.4637 - 0.0000240 1700.00 8.30 -0.00490 1 1900 0.01200 0.0200 - bdy 1 16 1.0000 10 2.0000 0 - -1100.34 0.05040 2.1150 - 0.1035 -0.000004547 -416.2 -0.7136 - 0.0000200 953.00 3.88 -0.00410 0 - ten 1 18 1.0000 10 1.0000 0 - -156.10 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00200 0 - cup 1 18 2.0000 10 1.0000 0 - -170.60 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00430 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2301.19 0.08200 3.9780 - 0.2229 0.000006127 -1686.0 -1.5510 - 0.0000193 1922.00 4.04 -0.00210 2 8.00 0.0000 1.20 0.0000 2 0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1953.03 0.11390 4.0750 - 0.2167 0.000005868 -2430.2 -1.1783 - 0.0000206 1922.00 4.04 -0.00210 2 18.30 0.0000 13.60 0.0000 2 1.00 - mt 2 4 3.0000 10 4.0000 0 - -1114.50 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00220 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.29 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00220 1 665 0.01700 0.0000 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1491.12 0.18000 4.6820 - -0.1026 0.000142520 -9144.5 5.2707 - 0.0000386 1857.00 4.05 -0.00220 0 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1762.60 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000180 1922.00 4.04 -0.00210 2 8.00 0.0000 1.20 0.0000 2 0.50 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.56 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01550 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.84 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00180 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.77 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00160 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.76 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00550 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.65 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00960 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.92 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00530 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.22 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00340 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.28 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00410 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.22 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00400 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.41 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00430 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.50 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02940 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.30 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02100 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.64 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00290 0 - trot 1 4 1.0000 17 1.0000 0 - -99.03 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.76 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.16 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00630 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -96.02 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00630 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.40 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00770 0 - iron 1 4 1.0000 0 - -0.00 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00310 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.00 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00220 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - -0.00 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00260 0 - gph 1 12 1.0000 0 - 0.00 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.89 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.00 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04800 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.81 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.51 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.53 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.81 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.00 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.00 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.54 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.30 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.41 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08300 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.99 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07200 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.12 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02780 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.28 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02780 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1632.16 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - qL 1 1 1.0000 10 2.0000 0 - -921.07 0.01630 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -295.01 0.04550 1.3900 - 0.0800 0.000000000 0.0 0.0000 - 0.0005210 50.60 4.00 -0.07900 -0.00370 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.35 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02780 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1463.02 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03590 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.22 0.02250 3.9650 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 305.00 9.38 -0.03080 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.57 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03300 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.87 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03230 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.43 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02890 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.97 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03040 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.19 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03930 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3926.52 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08150 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2116.73 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02950 -0.00800 0 - lcL 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3068.41 0.10200 8.5900 - 0.2870 0.000000000 0.0 0.0000 - 0.0000670 175.00 7.00 -0.03940 -0.00000 0 - H+ 1 11 1.0000 14 -1.0000 0 - -0.00 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.08 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.02 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.30 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.17 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.30 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.96 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.42 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.23 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.23 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.85 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.78 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.62 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.13 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.03 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.88 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.06 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.28 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.08 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.48 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.34 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - -887.83 0.04635 1.8320 - 0.0000 0.000177500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0283 - HS- 1 11 1.0000 17 1.0000 14 1.0000 0 - -16.11 0.06820 2.0650 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0920 - HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 - -626.22 0.13975 3.3300 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0058 - SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 - -909.60 0.01883 1.3880 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.2680 - HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 - -889.10 0.12552 3.5200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0220 \ No newline at end of file diff --git a/python/input_database_TC/tc-ds633.txt b/python/input_database_TC/tc-ds633.txt deleted file mode 100755 index 940ff137..00000000 --- a/python/input_database_TC/tc-ds633.txt +++ /dev/null @@ -1,1156 +0,0 @@ - fo 2 5 2.0000 1 1.0000 10 4.0000 0 - -2172.50 0.09510 4.3660 - 0.2333 0.000001494 -603.8 -1.8697 - 0.0000285 1285.00 3.84 -0.00300 0 - fa 2 4 2.0000 1 1.0000 10 4.0000 0 - -1477.51 0.15100 4.6310 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000282 1256.00 4.68 -0.00370 0 - teph 2 6 2.0000 1 1.0000 10 4.0000 0 - -1733.91 0.15590 4.8990 - 0.2196 0.000000000 -1292.7 -1.3083 - 0.0000286 1256.00 4.68 -0.00370 0 - lrn 2 7 2.0000 1 1.0000 10 4.0000 0 - -2306.94 0.12760 5.1600 - 0.2475 -0.000003206 0.0 -2.0519 - 0.0000290 985.00 4.07 -0.00410 1 1710 0.01003 0.0500 - mont 1 7 1.0000 5 1.0000 1 1.0000 10 4.0000 0 - -2251.23 0.10950 5.1480 - 0.2507 -0.000010433 -797.2 -1.9961 - 0.0000287 1134.00 3.87 -0.00340 0 - chum 8 5 9.0000 1 4.0000 10 18.0000 11 2.0000 0 - -9613.22 0.44050 19.8010 - 1.0710 -0.000016533 -7899.6 -7.3739 - 0.0000320 1199.00 4.58 -0.00380 0 - chdr 5 5 5.0000 1 2.0000 10 10.0000 11 2.0000 0 - -5254.76 0.26000 11.0840 - 0.6250 -0.000001088 -2259.9 -4.9107 - 0.0000182 1161.00 4.80 -0.00410 0 - mwd 2 5 2.0000 1 1.0000 10 4.0000 0 - -2138.06 0.09390 4.0510 - 0.2087 0.000003942 -1709.5 -1.3028 - 0.0000237 1726.00 3.84 -0.00220 0 - fwd 2 4 2.0000 1 1.0000 10 4.0000 0 - -1467.69 0.14600 4.3210 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000273 1690.00 4.35 -0.00260 0 - mrw 2 5 2.0000 1 1.0000 10 4.0000 0 - -2126.80 0.09000 3.9490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1781.00 4.35 -0.00240 0 - frw 2 4 2.0000 1 1.0000 10 4.0000 0 - -1471.51 0.14000 4.2030 - 0.1668 0.000042610 -1705.4 -0.5414 - 0.0000222 1977.00 4.92 -0.00250 0 - mpv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1442.17 0.06260 2.4450 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2510.00 4.14 -0.00160 0 - fpv 1 4 1.0000 1 1.0000 10 3.0000 0 - -1082.69 0.09500 2.5340 - 0.1332 0.000010830 -3661.4 -0.3147 - 0.0000187 2810.00 4.14 -0.00160 0 - apv 2 3 2.0000 10 3.0000 0 - -1619.68 0.05180 2.5400 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2030.00 4.00 -0.00200 0 - npv 2 8 0.5000 3 0.5000 1 1.0000 10 3.0000 0 - -1365.00 0.06300 2.3340 - 0.1350 0.000008460 -1850.3 -0.6008 - 0.0000180 2030.00 4.00 -0.00200 0 - ppv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1418.48 0.06040 2.4420 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2312.00 4.00 -0.00160 0 - cpv 1 7 1.0000 1 1.0000 10 3.0000 0 - -1533.57 0.07450 2.7450 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000200 2360.00 3.90 -0.00160 0 - mak 1 5 1.0000 1 1.0000 10 3.0000 0 - -1489.55 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - fak 1 4 1.0000 1 1.0000 10 3.0000 0 - -1142.11 0.09150 2.7600 - 0.1003 0.000013328 -4364.9 0.4198 - 0.0000212 2180.00 4.55 -0.00220 0 - maj 3 5 4.0000 1 4.0000 10 12.0000 0 - -6041.72 0.26020 11.4570 - 0.7136 -0.000000997 -1158.2 -6.6223 - 0.0000183 1600.00 4.56 -0.00280 0 - nagt 3 8 1.0000 3 1.0000 5 2.0000 1 4.0000 10 12.0000 0 - -5985.00 0.26060 11.0900 - 0.6208 0.000011200 -3755.9 -4.4213 - 0.0000210 1700.00 4.00 -0.00230 0 - py 3 5 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6284.74 0.26700 11.3130 - 0.6335 0.000000000 -5196.1 -4.3152 - 0.0000237 1743.00 4.05 -0.00230 0 - alm 3 4 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5267.06 0.33700 11.5250 - 0.7162 -0.000012410 -3160.8 -5.8635 - 0.0000212 1900.00 2.98 -0.00160 0 - spss 3 6 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5692.41 0.33530 11.7920 - 0.6469 0.000000000 -4525.8 -4.4528 - 0.0000227 1740.00 6.68 -0.00380 0 - gr 3 7 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6642.91 0.25500 12.5350 - 0.6260 0.000000000 -5779.2 -4.0029 - 0.0000220 1720.00 5.53 -0.00320 0 - andr 3 7 3.0000 4 2.0000 1 3.0000 10 12.0000 0 - -5768.87 0.31640 13.2040 - 0.6386 0.000000000 -4955.1 -3.9892 - 0.0000286 1588.00 5.68 -0.00360 0 - ski 3 4 5.0000 1 3.0000 10 12.0000 0 - -4330.84 0.40340 12.1440 - 0.6899 0.000000000 -2948.6 -5.0303 - 0.0000285 1574.00 6.70 -0.00430 0 - knor 3 5 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -5701.18 0.30200 11.7380 - 0.6130 0.000003606 -4178.0 -3.7294 - 0.0000237 1534.00 4.34 -0.00280 0 - uv 3 7 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -6057.59 0.32090 13.0770 - 0.6051 0.000003606 -4760.6 -3.4171 - 0.0000220 1620.00 4.70 -0.00290 0 - osma 2 9 1.0000 5 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14896.02 0.75500 37.8930 - 1.5407 -0.000011359 -10339.0 -11.6990 - 0.0000047 1290.00 4.10 -0.00310 0 - osmm 3 9 1.0000 5 3.0000 3 3.0000 1 11.0000 10 30.0000 0 - -14786.24 0.74000 38.4400 - 1.5255 -0.000010267 -10538.0 -11.3370 - 0.0000047 1290.00 4.10 -0.00310 0 - osfa 1 9 1.0000 4 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14215.31 0.78000 38.4500 - 1.5586 -0.000011359 -9476.5 -11.8450 - 0.0000049 1290.00 4.10 -0.00310 0 - vsv 1 7 19.0000 5 2.0000 3 11.0000 1 18.0000 10 78.0000 11 9.0000 0 - -42345.13 1.89000 85.2000 - 4.4880 -0.000057952 -22269.3 -33.4780 - 0.0000275 1255.00 4.80 -0.00380 0 - and 1 3 2.0000 1 1.0000 10 5.0000 0 - -2588.60 0.09270 5.1530 - 0.2773 -0.000006588 -1914.1 -2.2656 - 0.0000181 1442.00 6.89 -0.00480 0 - ky 1 3 2.0000 1 1.0000 10 5.0000 0 - -2592.90 0.08350 4.4140 - 0.2794 -0.000007124 -2055.6 -2.2894 - 0.0000192 1601.00 4.05 -0.00250 0 - sill 1 3 2.0000 1 1.0000 10 5.0000 0 - -2585.69 0.09540 4.9860 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000112 1640.00 5.06 -0.00310 2 4.75 0.0100 4.75 0.0100 1 0.25 - smul 1 3 2.0000 1 1.0000 10 5.0000 0 - -2569.21 0.10150 4.9870 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000136 1740.00 4.00 -0.00230 0 - amul 2 3 2.5000 1 0.5000 10 4.7500 0 - -2485.66 0.11300 5.0830 - 0.2448 0.000000968 -2533.3 -1.6416 - 0.0000136 1740.00 4.00 -0.00230 0 - tpz 1 3 2.0000 1 1.0000 10 6.0000 11 2.0000 0 - -2900.64 0.10050 5.3390 - 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0.0000204 870.00 4.09 -0.00470 0 - ames 2 5 4.0000 3 4.0000 1 2.0000 10 18.0000 11 8.0000 0 - -9040.33 0.41200 20.7100 - 1.1860 -0.000002599 -3627.2 -10.6770 - 0.0000200 870.00 4.09 -0.00470 0 - afchl 2 5 6.0000 1 4.0000 10 18.0000 11 8.0000 0 - -8727.58 0.43900 21.5700 - 1.1550 -0.000000417 -4024.4 -9.9529 - 0.0000204 870.00 4.09 -0.00470 0 - daph 3 4 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7117.95 0.58400 21.6200 - 1.1920 -0.000005940 -4826.4 -9.7683 - 0.0000227 870.00 4.09 -0.00470 0 - mnchl 2 6 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7699.12 0.59500 22.5900 - 1.1365 -0.000005243 -5548.1 -8.9115 - 0.0000223 870.00 4.09 -0.00470 0 - sud 2 5 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8626.15 0.39500 20.3000 - 1.4361 -0.000048749 -2748.5 -13.7640 - 0.0000199 870.00 4.09 -0.00470 0 - fsud 2 4 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7899.96 0.45600 20.4000 - 1.4663 -0.000047365 -1182.8 -14.3880 - 0.0000208 870.00 4.09 -0.00470 0 - prl 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5640.52 0.23900 12.8040 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - ta 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5896.74 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4798.85 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6000.93 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01440 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.65 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - nta 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6163.46 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4818.98 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5865.93 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4121.93 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00640 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.07 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00370 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.49 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00370 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4360.80 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00640 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4368.98 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00450 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.31 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00630 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12552.15 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01430 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14288.21 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01430 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71400.99 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00940 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.29 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01090 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.29 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01090 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.41 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.76 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.60 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00480 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.70 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00470 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4272.09 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00440 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3792.02 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00220 0 - q 1 1 1.0000 10 2.0000 0 - -910.71 0.04143 2.2690 - 0.0929 -0.000000642 -714.9 -0.7161 - 0.0000000 730.00 6.00 -0.00820 1 847 0.00495 0.1188 - trd 1 1 1.0000 10 2.0000 0 - -907.10 0.04410 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02910 0 - crst 1 1 1.0000 10 2.0000 0 - -904.26 0.05086 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02720 0 - coe 1 1 1.0000 10 2.0000 0 - -906.99 0.03960 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00430 0 - stv 1 1 1.0000 10 2.0000 0 - -876.72 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00150 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.86 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00890 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2092.03 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00890 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.31 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00890 0 - macf 1 5 1.0000 3 2.0000 10 4.0000 0 - -2246.37 0.08000 3.6140 - 0.2000 0.000006252 -2996.4 -0.8884 - 0.0000193 2120.00 4.00 -0.00170 0 - mscf 2 5 2.0000 1 1.0000 10 4.0000 0 - -2061.42 0.08750 3.6490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1850.00 4.00 -0.00170 0 - fscf 2 4 2.0000 1 1.0000 10 4.0000 0 - -1402.50 0.14340 3.9140 - 0.1811 0.000018526 -2767.2 -0.5271 - 0.0000201 1850.00 4.00 -0.00170 0 - nacf 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -1965.65 0.11000 3.6310 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000210 1850.00 4.60 -0.00250 0 - cacf 1 7 1.0000 3 2.0000 10 4.0000 0 - -2325.60 0.08760 3.9760 - 0.1919 0.000009563 -3211.3 -0.6402 - 0.0000193 1900.00 4.00 -0.00210 0 - manal 1 5 3.0000 3 6.0000 10 12.0000 0 - -6796.63 0.25000 11.1660 - 0.6000 0.000018756 -8989.2 -2.6652 - 0.0000193 1840.00 4.00 -0.00220 0 - nanal 2 8 1.0000 5 2.0000 3 5.0000 1 1.0000 10 12.0000 0 - -6610.27 0.28000 11.3220 - 0.6727 0.000000106 -5992.8 -4.5399 - 0.0000201 1840.00 4.00 -0.00220 0 - msnal 1 5 6.0000 1 3.0000 10 12.0000 0 - -6172.38 0.27250 11.0610 - 0.6399 0.000008070 -4231.2 -4.4877 - 0.0000210 1850.00 4.00 -0.00220 0 - fsnal 1 4 6.0000 1 3.0000 10 12.0000 0 - -4146.00 0.44020 11.8560 - 0.5433 0.000055578 -8301.6 -1.5813 - 0.0000210 1850.00 4.00 -0.00220 0 - canal 1 7 1.0000 5 2.0000 3 6.0000 10 12.0000 0 - -6840.00 0.25760 11.1590 - 0.5919 0.000022067 -9204.1 -2.4170 - 0.0000193 1770.00 4.00 -0.00220 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13407.37 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00890 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2123.21 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00390 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.43 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01270 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.60 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000181 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.35 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00480 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.59 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00480 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10545.09 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.63 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00480 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.05 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01040 0 - lime 1 7 1.0000 10 1.0000 0 - -634.58 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00340 0 - ru 1 2 1.0000 10 2.0000 0 - -944.16 0.05050 1.8820 - 0.0904 0.000002900 0.0 -0.6238 - 0.0000224 2220.00 4.24 -0.00190 0 - per 1 5 1.0000 10 1.0000 0 - -601.60 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00240 0 - fper 1 4 1.0000 10 1.0000 0 - -262.16 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00320 0 - wu 1 4 1.0000 10 1.0000 0 - -262.43 0.06300 1.2060 - 0.0674 0.000003758 315.7 -0.3817 - 0.0000322 1520.00 4.00 -0.00320 0 - mang 1 6 1.0000 10 1.0000 0 - -385.57 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00270 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.22 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00170 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1468.36 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - hem 2 4 2.0000 10 3.0000 0 - -825.42 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00180 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1128.17 0.08300 2.8980 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2450.00 3.60 -0.00150 0 - bix 2 6 2.0000 10 3.0000 0 - -959.00 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00180 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.47 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00200 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.50 0.10550 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00490 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.39 0.07360 3.0860 - 0.1155 0.000014938 -2637.7 0.0455 - 0.0000215 1700.00 8.30 -0.00490 0 - ilm_x 1 4 1.0000 2 1.0000 10 3.0000 0 - -1232.32 0.10750 3.1690 - 0.1389 0.000005081 -1288.8 -0.4637 - 0.0000240 1700.00 8.30 -0.00490 1 1900 0.01200 0.0200 - bdy 1 16 1.0000 10 2.0000 0 - -1100.32 0.05040 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyT 1 16 1.0000 10 2.0000 0 - -1096.01 0.05340 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyC 1 16 1.0000 10 2.0000 0 - -1085.96 0.05720 2.4950 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - ten 1 18 1.0000 10 1.0000 0 - -156.10 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00200 0 - cup 1 18 2.0000 10 1.0000 0 - -170.60 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00430 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2300.18 0.08063 3.9780 - 0.2005 0.000006252 -2996.4 -0.8884 - 0.0000193 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1949.47 0.11390 4.0750 - 0.1849 0.000014170 -3674.8 -0.4040 - 0.0000206 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - mt 2 4 3.0000 10 4.0000 0 - -1114.20 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00220 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.21 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00220 1 665 0.01700 0.0000 - qnd 2 5 2.0000 2 1.0000 10 4.0000 0 - -2157.15 0.11100 4.5290 - 0.1617 0.000032860 -2382.2 -0.2786 - 0.0000263 1470.00 4.00 -0.00272 0 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1494.18 0.17100 4.6820 - 0.1295 0.000048696 -3739.0 0.6902 - 0.0000386 1470.00 4.00 -0.00272 2 1.00 0.0000 0.90 0.0000 1 0.50 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1764.24 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000260 1922.00 4.04 -0.00210 0 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.62 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01550 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.81 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00180 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.67 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00160 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.79 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00550 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.69 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00960 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.91 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00530 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.12 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00340 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.28 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00410 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.27 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00400 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.34 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00430 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.50 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02940 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.30 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02100 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.64 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00290 0 - trot 1 4 1.0000 17 1.0000 0 - -99.03 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.77 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.17 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00630 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -96.02 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00630 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.40 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00770 0 - iron 1 4 1.0000 0 - -0.00 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00310 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.00 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00220 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - -0.00 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00260 0 - gph 1 12 1.0000 0 - 0.00 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.89 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.00 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04800 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.81 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.51 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.53 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.81 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.00 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.00 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.54 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.30 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.41 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08300 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.99 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07200 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.19 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02780 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.33 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02780 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1632.15 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - eskL 1 19 2.0000 10 3.0000 0 - -1062.18 0.06330 3.7090 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - hemL 2 4 2.0000 10 3.0000 0 - -875.13 -0.03320 3.2208 - 0.2290 0.000000000 0.0 0.0000 - 0.0001953 230.00 4.00 -0.01740 -0.04600 0 - qL 1 1 1.0000 10 2.0000 0 - -921.08 0.01630 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -281.65 0.06660 1.3355 - 0.0650 0.000000000 0.0 0.0000 - 0.0006260 42.28 4.00 -0.09460 -0.01060 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.25 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02780 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1462.82 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03590 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.57 0.02250 3.9850 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 325.00 9.38 -0.03080 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.31 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03300 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.79 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03230 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.51 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02890 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.92 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03040 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.34 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03930 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3925.41 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08150 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2117.04 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02950 -0.00800 0 - lcL 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3068.56 0.10200 8.5900 - 0.2870 0.000000000 0.0 0.0000 - 0.0000670 175.00 7.00 -0.03940 -0.00000 0 - ruL 1 2 1.0000 10 2.0000 0 - -944.30 0.00100 1.7032 - 0.1118 0.000000000 0.0 0.0000 - 0.0002901 149.00 8.00 -0.03400 -0.03500 0 - bdyL 1 16 1.0000 10 2.0000 0 - -1031.88 0.04890 1.8300 - 0.0900 0.000000000 0.0 0.0000 - 0.0002000 149.00 8.00 -0.03400 -0.03000 0 - H+ 1 11 1.0000 14 -1.0000 0 - 0.00 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.08 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.02 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.30 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.17 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.30 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.96 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.42 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.23 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.23 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.85 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.78 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.62 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.13 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.03 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.88 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.06 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.28 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.08 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.48 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.34 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - -887.82 0.04635 1.8320 - 0.0000 0.000177500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0283 - HS- 1 11 1.0000 17 1.0000 14 1.0000 0 - -16.11 0.06820 2.0650 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0920 - HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 - -626.22 0.13975 3.3300 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0058 - SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 - -909.60 0.01883 1.3880 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.2680 - HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 - -889.10 0.12552 3.5200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0220 diff --git a/python/input_database_TC/tc-ds634.txt b/python/input_database_TC/tc-ds634.txt deleted file mode 100755 index 092b205b..00000000 --- a/python/input_database_TC/tc-ds634.txt +++ /dev/null @@ -1,1164 +0,0 @@ - fo 2 5 2.0000 1 1.0000 10 4.0000 0 - -2172.45 0.09510 4.3660 - 0.2333 0.000001494 -603.8 -1.8697 - 0.0000285 1285.00 3.84 -0.00300 0 - fa 2 4 2.0000 1 1.0000 10 4.0000 0 - -1477.52 0.15100 4.6310 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000282 1256.00 4.68 -0.00370 0 - teph 2 6 2.0000 1 1.0000 10 4.0000 0 - -1733.86 0.15590 4.8990 - 0.2196 0.000000000 -1292.7 -1.3083 - 0.0000286 1256.00 4.68 -0.00370 0 - lrn 2 7 2.0000 1 1.0000 10 4.0000 0 - -2306.86 0.12760 5.1600 - 0.2475 -0.000003206 0.0 -2.0519 - 0.0000290 985.00 4.07 -0.00410 1 1710 0.01003 0.0500 - mont 1 7 1.0000 5 1.0000 1 1.0000 10 4.0000 0 - -2251.16 0.10950 5.1480 - 0.2507 -0.000010433 -797.2 -1.9961 - 0.0000287 1134.00 3.87 -0.00340 0 - chum 8 5 9.0000 1 4.0000 10 18.0000 11 2.0000 0 - -9613.02 0.44050 19.8010 - 1.0710 -0.000016533 -7899.6 -7.3739 - 0.0000320 1199.00 4.58 -0.00380 0 - chdr 5 5 5.0000 1 2.0000 10 10.0000 11 2.0000 0 - -5254.66 0.26000 11.0840 - 0.6250 -0.000001088 -2259.9 -4.9107 - 0.0000182 1161.00 4.80 -0.00410 0 - mwd 2 5 2.0000 1 1.0000 10 4.0000 0 - -2138.03 0.09390 4.0510 - 0.2087 0.000003942 -1709.5 -1.3028 - 0.0000237 1726.00 3.84 -0.00220 0 - fwd 2 4 2.0000 1 1.0000 10 4.0000 0 - -1467.69 0.14600 4.3210 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000273 1690.00 4.35 -0.00260 0 - mrw 2 5 2.0000 1 1.0000 10 4.0000 0 - -2126.78 0.09000 3.9490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1781.00 4.35 -0.00240 0 - frw 2 4 2.0000 1 1.0000 10 4.0000 0 - -1471.52 0.14000 4.2030 - 0.1668 0.000042610 -1705.4 -0.5414 - 0.0000222 1977.00 4.92 -0.00250 0 - mpv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1442.17 0.06260 2.4450 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2510.00 4.14 -0.00160 0 - fpv 1 4 1.0000 1 1.0000 10 3.0000 0 - -1082.71 0.09500 2.5340 - 0.1332 0.000010830 -3661.4 -0.3147 - 0.0000187 2810.00 4.14 -0.00160 0 - apv 2 3 2.0000 10 3.0000 0 - -1619.61 0.05180 2.5400 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2030.00 4.00 -0.00200 0 - npv 2 8 0.5000 3 0.5000 1 1.0000 10 3.0000 0 - -1365.00 0.06300 2.3340 - 0.1350 0.000008460 -1850.3 -0.6008 - 0.0000180 2030.00 4.00 -0.00200 0 - ppv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1418.49 0.06040 2.4420 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2312.00 4.00 -0.00160 0 - cpv 1 7 1.0000 1 1.0000 10 3.0000 0 - -1533.53 0.07450 2.7450 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000200 2360.00 3.90 -0.00160 0 - mak 1 5 1.0000 1 1.0000 10 3.0000 0 - -1489.55 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - fak 1 4 1.0000 1 1.0000 10 3.0000 0 - -1142.11 0.09150 2.7600 - 0.1003 0.000013328 -4364.9 0.4198 - 0.0000212 2180.00 4.55 -0.00220 0 - maj 3 5 4.0000 1 4.0000 10 12.0000 0 - -6041.73 0.26020 11.4570 - 0.7136 -0.000000997 -1158.2 -6.6223 - 0.0000183 1600.00 4.56 -0.00280 0 - nagt 3 8 1.0000 3 1.0000 5 2.0000 1 4.0000 10 12.0000 0 - -5985.00 0.26060 11.0900 - 0.6208 0.000011200 -3755.9 -4.4213 - 0.0000210 1700.00 4.00 -0.00230 0 - py 3 5 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6284.62 0.26700 11.3130 - 0.6335 0.000000000 -5196.1 -4.3152 - 0.0000237 1743.00 4.05 -0.00230 0 - alm 3 4 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5267.57 0.33670 11.5250 - 0.7162 -0.000012410 -3160.8 -5.8635 - 0.0000212 1900.00 2.98 -0.00160 0 - spss 3 6 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5692.30 0.33530 11.7920 - 0.6469 0.000000000 -4525.8 -4.4528 - 0.0000227 1740.00 6.68 -0.00380 0 - gr 3 7 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6642.90 0.25500 12.5350 - 0.6260 0.000000000 -5779.2 -4.0029 - 0.0000220 1720.00 5.53 -0.00320 0 - andr 3 7 3.0000 4 2.0000 1 3.0000 10 12.0000 0 - -5768.85 0.31640 13.2040 - 0.6386 0.000000000 -4955.1 -3.9892 - 0.0000286 1588.00 5.68 -0.00360 0 - ski 3 4 5.0000 1 3.0000 10 12.0000 0 - -4331.14 0.40340 12.1440 - 0.6899 0.000000000 -2948.6 -5.0303 - 0.0000285 1574.00 6.70 -0.00430 0 - knor 3 5 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -5701.11 0.30200 11.7380 - 0.6130 0.000003606 -4178.0 -3.7294 - 0.0000237 1534.00 4.34 -0.00280 0 - uv 3 7 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -6057.52 0.32090 13.0770 - 0.6051 0.000003606 -4760.6 -3.4171 - 0.0000220 1620.00 4.70 -0.00290 0 - osma 2 9 1.0000 5 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14896.00 0.75500 37.8930 - 1.5407 -0.000011359 -10339.0 -11.6990 - 0.0000047 1290.00 4.10 -0.00310 0 - osmm 3 9 1.0000 5 3.0000 3 3.0000 1 11.0000 10 30.0000 0 - -14786.28 0.74000 38.4400 - 1.5255 -0.000010267 -10538.0 -11.3370 - 0.0000047 1290.00 4.10 -0.00310 0 - osfa 1 9 1.0000 4 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14215.33 0.78000 38.4500 - 1.5586 -0.000011359 -9476.5 -11.8450 - 0.0000049 1290.00 4.10 -0.00310 0 - vsv 1 7 19.0000 5 2.0000 3 11.0000 1 18.0000 10 78.0000 11 9.0000 0 - -42345.18 1.89000 85.2000 - 4.4880 -0.000057952 -22269.3 -33.4780 - 0.0000275 1255.00 4.80 -0.00380 0 - and 1 3 2.0000 1 1.0000 10 5.0000 0 - -2588.56 0.09270 5.1530 - 0.2773 -0.000006588 -1914.1 -2.2656 - 0.0000181 1442.00 6.89 -0.00480 0 - ky 1 3 2.0000 1 1.0000 10 5.0000 0 - -2592.86 0.08350 4.4140 - 0.2794 -0.000007124 -2055.6 -2.2894 - 0.0000192 1601.00 4.05 -0.00250 0 - sill 1 3 2.0000 1 1.0000 10 5.0000 0 - -2585.66 0.09540 4.9860 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000112 1640.00 5.06 -0.00310 2 4.75 0.0100 4.75 0.0100 1 0.25 - smul 1 3 2.0000 1 1.0000 10 5.0000 0 - -2569.21 0.10150 4.9870 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000136 1740.00 4.00 -0.00230 0 - amul 2 3 2.5000 1 0.5000 10 4.7500 0 - -2485.87 0.11300 5.0830 - 0.2448 0.000000968 -2533.3 -1.6416 - 0.0000136 1740.00 4.00 -0.00230 0 - tpz 1 3 2.0000 1 1.0000 10 6.0000 11 2.0000 0 - -2898.70 0.10050 5.3390 - 0.3517 -0.000011200 -3908.0 -2.5118 - 0.0000157 1315.00 4.06 -0.00310 0 - mst 4 5 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -25122.57 0.91000 44.2600 - 2.8205 -0.000059366 -13774.0 -24.1260 - 0.0000181 1684.00 4.05 -0.00240 0 - fst 4 4 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -23755.28 1.01000 44.8800 - 2.8800 -0.000056595 -10642.0 -25.3730 - 0.0000183 1800.00 4.76 -0.00260 0 - mnst 4 6 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -24242.30 1.03400 45.4600 - 2.8733 -0.000089064 -12688.0 -24.7490 - 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fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4799.14 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6000.79 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01440 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.53 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - nta 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6163.41 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4818.89 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5865.70 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4122.08 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00640 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.04 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00370 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.47 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00370 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4360.72 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00640 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4368.91 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00450 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.37 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00630 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12550.93 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01430 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14286.40 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01430 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71399.94 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00940 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.30 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01090 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.30 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01090 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.42 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.77 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.63 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00480 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.71 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00470 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4272.00 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00440 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3792.04 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00220 0 - q 1 1 1.0000 10 2.0000 0 - -910.65 0.04143 2.2690 - 0.0928 -0.000000642 -714.9 -0.7161 - 0.0000000 584.00 8.96 -0.01530 1 847 0.00535 0.1267 - trd 1 1 1.0000 10 2.0000 0 - -907.01 0.04420 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02910 0 - crst 1 1 1.0000 10 2.0000 0 - -904.17 0.05096 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02720 0 - coe 1 1 1.0000 10 2.0000 0 - -907.00 0.03970 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00430 0 - stv 1 1 1.0000 10 2.0000 0 - -876.77 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00150 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.85 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00890 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2092.02 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00890 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.30 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00890 0 - macf 1 5 1.0000 3 2.0000 10 4.0000 0 - -2246.34 0.08000 3.6140 - 0.2000 0.000006252 -2996.4 -0.8884 - 0.0000193 2120.00 4.00 -0.00170 0 - mscf 2 5 2.0000 1 1.0000 10 4.0000 0 - -2061.50 0.08750 3.6490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1850.00 4.00 -0.00170 0 - fscf 2 4 2.0000 1 1.0000 10 4.0000 0 - -1402.50 0.14340 3.9140 - 0.1811 0.000018526 -2767.2 -0.5271 - 0.0000201 1850.00 4.00 -0.00170 0 - nacf 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -1965.62 0.11000 3.6310 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000210 1850.00 4.60 -0.00250 0 - cacf 1 7 1.0000 3 2.0000 10 4.0000 0 - -2325.60 0.08760 3.9760 - 0.1919 0.000009563 -3211.3 -0.6402 - 0.0000193 1900.00 4.00 -0.00210 0 - manal 1 5 3.0000 3 6.0000 10 12.0000 0 - -6796.63 0.25000 11.1660 - 0.6000 0.000018756 -8989.2 -2.6652 - 0.0000193 1840.00 4.00 -0.00220 0 - nanal 2 8 1.0000 5 2.0000 3 5.0000 1 1.0000 10 12.0000 0 - -6610.27 0.28000 11.3220 - 0.6727 0.000000106 -5992.8 -4.5399 - 0.0000201 1840.00 4.00 -0.00220 0 - msnal 1 5 6.0000 1 3.0000 10 12.0000 0 - -6172.38 0.27250 11.0610 - 0.6399 0.000008070 -4231.2 -4.4877 - 0.0000210 1850.00 4.00 -0.00220 0 - fsnal 1 4 6.0000 1 3.0000 10 12.0000 0 - -4146.00 0.44020 11.8560 - 0.5433 0.000055578 -8301.6 -1.5813 - 0.0000210 1850.00 4.00 -0.00220 0 - canal 1 7 1.0000 5 2.0000 3 6.0000 10 12.0000 0 - -6840.00 0.25760 11.1590 - 0.5919 0.000022067 -9204.1 -2.4170 - 0.0000193 1770.00 4.00 -0.00220 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13407.31 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00890 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2123.13 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00390 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.40 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01270 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.62 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000182 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.26 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00480 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.50 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00480 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10544.82 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.37 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00480 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.11 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01040 0 - lime 1 7 1.0000 10 1.0000 0 - -634.57 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00340 0 - ru 1 2 1.0000 10 2.0000 0 - -943.77 0.05060 1.8820 - 0.0809 0.000001658 -1243.9 -0.2111 - 0.0000224 2220.00 4.24 -0.00190 0 - per 1 5 1.0000 10 1.0000 0 - -601.60 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00240 0 - fper 1 4 1.0000 10 1.0000 0 - -262.15 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00320 0 - wu 1 4 1.0000 10 1.0000 0 - -262.44 0.06300 1.2060 - 0.0674 0.000003758 315.7 -0.3817 - 0.0000322 1520.00 4.00 -0.00320 0 - mang 1 6 1.0000 10 1.0000 0 - -385.58 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00270 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.19 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00170 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1468.45 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - hem 2 4 2.0000 10 3.0000 0 - -825.43 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00180 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1128.17 0.08300 2.8980 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2450.00 3.60 -0.00150 0 - bix 2 6 2.0000 10 3.0000 0 - -959.00 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00180 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.47 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00200 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.38 0.10650 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00490 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.98 0.07460 3.0860 - 0.1361 0.000001656 -2533.0 -0.2839 - 0.0000215 1700.00 8.30 -0.00490 2 8.31 0.0000 8.30 0.0000 1 0.50 - ilm 1 4 1.0000 2 1.0000 10 3.0000 0 - -1232.29 0.10750 3.1690 - 0.1253 0.000009938 -2458.1 -0.0259 - 0.0000240 1700.00 8.30 -0.00490 2 7.06 0.0000 7.05 0.0000 1 0.50 - bdy 1 16 1.0000 10 2.0000 0 - -1100.31 0.05040 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyT 1 16 1.0000 10 2.0000 0 - -1096.01 0.05340 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyC 1 16 1.0000 10 2.0000 0 - -1085.95 0.05720 2.4950 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - ten 1 18 1.0000 10 1.0000 0 - -156.10 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00200 0 - cup 1 18 2.0000 10 1.0000 0 - -170.60 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00430 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2300.08 0.08063 3.9780 - 0.2005 0.000006252 -2996.4 -0.8884 - 0.0000193 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1949.49 0.11390 4.0750 - 0.1849 0.000014170 -3674.8 -0.4040 - 0.0000206 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - mt 2 4 3.0000 10 4.0000 0 - -1114.22 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00220 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.21 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00220 1 665 0.01700 0.0000 - qnd 2 5 2.0000 2 1.0000 10 4.0000 0 - -2157.83 0.11170 4.5290 - 0.1617 0.000032860 -2382.2 -0.2786 - 0.0000263 1750.00 3.50 -0.00200 0 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1495.67 0.17100 4.6820 - 0.1295 0.000048696 -3739.0 0.6902 - 0.0000386 1470.00 4.00 -0.00272 2 1.00 0.0000 0.90 0.0000 1 0.50 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1764.17 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000260 1922.00 4.04 -0.00210 0 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.63 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01550 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.74 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00180 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.68 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00160 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.74 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00550 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.64 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00960 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.88 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00530 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.14 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00340 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.28 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00410 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.20 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00400 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.31 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00430 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.50 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02940 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.30 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02100 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.64 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00290 0 - trot 1 4 1.0000 17 1.0000 0 - -99.03 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.77 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.17 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00630 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -96.02 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00630 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.40 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00770 0 - iron 1 4 1.0000 0 - -0.00 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00310 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.00 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00220 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - 0.00 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00260 0 - gph 1 12 1.0000 0 - 0.00 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.89 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.00 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04800 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.81 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.51 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.53 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.81 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.00 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.00 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.54 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.30 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.41 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08300 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.99 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07200 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.20 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02780 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.33 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02780 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1632.15 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - eskL 1 19 2.0000 10 3.0000 0 - -1062.19 0.06330 3.7090 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - hemL 2 4 2.0000 10 3.0000 0 - -875.14 -0.03320 3.2208 - 0.2290 0.000000000 0.0 0.0000 - 0.0001953 230.00 4.00 -0.01740 -0.04600 0 - qL 1 1 1.0000 10 2.0000 0 - -921.01 0.01640 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -281.64 0.06660 1.3355 - 0.0650 0.000000000 0.0 0.0000 - 0.0006260 42.28 4.00 -0.09460 -0.01060 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.20 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02780 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1462.82 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03590 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.55 0.02250 3.9850 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 325.00 9.38 -0.03080 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.28 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03300 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.77 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03230 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.50 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02890 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.95 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03040 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.38 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03930 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3925.42 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08150 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2117.03 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02950 -0.00800 0 - lcL 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3068.53 0.10200 8.5900 - 0.2870 0.000000000 0.0 0.0000 - 0.0000670 175.00 7.00 -0.03940 -0.00000 0 - ruL 1 2 1.0000 10 2.0000 0 - -948.48 0.00100 1.7032 - 0.1118 0.000000000 0.0 0.0000 - 0.0002901 149.00 8.00 -0.03400 -0.03500 0 - bdyL 1 16 1.0000 10 2.0000 0 - -1031.87 0.04890 1.8300 - 0.0900 0.000000000 0.0 0.0000 - 0.0002000 149.00 8.00 -0.03400 -0.03000 0 - H+ 1 11 1.0000 14 -1.0000 0 - 0.00 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.08 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.02 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.30 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.17 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.30 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.96 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.42 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.23 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.23 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.85 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.78 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.62 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.13 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.03 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.88 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.06 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.28 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.08 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.48 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.34 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - -887.76 0.04635 1.8320 - 0.0000 0.000177500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0283 - HS- 1 11 1.0000 17 1.0000 14 1.0000 0 - -16.11 0.06820 2.0650 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0920 - HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 - -626.22 0.13975 3.3300 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0058 - SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 - -909.60 0.01883 1.3880 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.2680 - HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 - -889.10 0.12552 3.5200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0220 diff --git a/python/input_database_TC/tc-ds635.txt b/python/input_database_TC/tc-ds635.txt deleted file mode 100755 index 1d9530b0..00000000 --- a/python/input_database_TC/tc-ds635.txt +++ /dev/null @@ -1,1164 +0,0 @@ - fo 2 5 2.0000 1 1.0000 10 4.0000 0 - -2172.452 0.09510 4.3660 - 0.2333 0.000001494 -603.8 -1.8697 - 0.0000285 1285.00 3.84 -0.00299 0 - fa 2 4 2.0000 1 1.0000 10 4.0000 0 - -1477.337 0.15100 4.6310 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000282 1256.00 4.68 -0.00373 0 - teph 2 6 2.0000 1 1.0000 10 4.0000 0 - -1733.842 0.15590 4.8990 - 0.2196 0.000000000 -1292.7 -1.3083 - 0.0000286 1256.00 4.68 -0.00373 0 - lrn 2 7 2.0000 1 1.0000 10 4.0000 0 - -2306.836 0.12760 5.1600 - 0.2475 -0.000003206 0.0 -2.0519 - 0.0000290 985.00 4.07 -0.00413 1 1710 0.01003 0.0500 - mont 1 7 1.0000 5 1.0000 1 1.0000 10 4.0000 0 - -2251.151 0.10950 5.1480 - 0.2507 -0.000010433 -797.2 -1.9961 - 0.0000287 1134.00 3.87 -0.00341 0 - chum 8 5 9.0000 1 4.0000 10 18.0000 11 2.0000 0 - -9613.038 0.44050 19.8010 - 1.0710 -0.000016533 -7899.6 -7.3739 - 0.0000320 1199.00 4.58 -0.00382 0 - chdr 5 5 5.0000 1 2.0000 10 10.0000 11 2.0000 0 - -5254.669 0.26000 11.0840 - 0.6250 -0.000001088 -2259.9 -4.9107 - 0.0000182 1161.00 4.80 -0.00413 0 - mwd 2 5 2.0000 1 1.0000 10 4.0000 0 - -2138.036 0.09390 4.0510 - 0.2087 0.000003942 -1709.5 -1.3028 - 0.0000237 1726.00 3.84 -0.00222 0 - fwd 2 4 2.0000 1 1.0000 10 4.0000 0 - -1467.515 0.14600 4.3210 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000273 1690.00 4.35 -0.00257 0 - mrw 2 5 2.0000 1 1.0000 10 4.0000 0 - -2126.781 0.09000 3.9490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1781.00 4.35 -0.00244 0 - frw 2 4 2.0000 1 1.0000 10 4.0000 0 - -1471.336 0.14000 4.2030 - 0.1668 0.000042610 -1705.4 -0.5414 - 0.0000222 1977.00 4.92 -0.00249 0 - mpv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1442.168 0.06260 2.4450 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2510.00 4.14 -0.00165 0 - fpv 1 4 1.0000 1 1.0000 10 3.0000 0 - -1082.609 0.09500 2.5340 - 0.1332 0.000010830 -3661.4 -0.3147 - 0.0000187 2810.00 4.14 -0.00147 0 - apv 2 3 2.0000 10 3.0000 0 - -1619.863 0.05180 2.5400 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2030.00 4.00 -0.00197 0 - npv 2 8 0.5000 3 0.5000 1 1.0000 10 3.0000 0 - -1365.000 0.06300 2.3340 - 0.1350 0.000008460 -1850.3 -0.6008 - 0.0000180 2030.00 4.00 -0.00197 0 - ppv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1418.191 0.06040 2.4420 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2312.00 4.00 -0.00173 0 - cpv 1 7 1.0000 1 1.0000 10 3.0000 0 - -1533.523 0.07450 2.7450 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000200 2360.00 3.90 -0.00165 0 - mak 1 5 1.0000 1 1.0000 10 3.0000 0 - -1489.551 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00216 0 - fak 1 4 1.0000 1 1.0000 10 3.0000 0 - -1142.101 0.09150 2.7600 - 0.1003 0.000013328 -4364.9 0.4198 - 0.0000212 2180.00 4.55 -0.00209 0 - maj 3 5 4.0000 1 4.0000 10 12.0000 0 - -6041.759 0.26020 11.4570 - 0.7136 -0.000000997 -1158.2 -6.6223 - 0.0000183 1600.00 4.56 -0.00285 0 - nagt 3 8 1.0000 3 1.0000 5 2.0000 1 4.0000 10 12.0000 0 - -5985.000 0.26060 11.0900 - 0.6208 0.000011200 -3755.9 -4.4213 - 0.0000210 1700.00 4.00 -0.00235 0 - py 3 5 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6284.804 0.26700 11.3130 - 0.6335 0.000000000 -5196.1 -4.3152 - 0.0000237 1743.00 4.05 -0.00232 0 - alm 3 4 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5267.270 0.33670 11.5250 - 0.7162 -0.000012410 -3160.8 -5.8635 - 0.0000212 1900.00 2.98 -0.00157 0 - spss 3 6 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5692.453 0.33530 11.7920 - 0.6469 0.000000000 -4525.8 -4.4528 - 0.0000227 1740.00 6.68 -0.00384 0 - gr 3 7 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6642.976 0.25500 12.5350 - 0.6260 0.000000000 -5779.2 -4.0029 - 0.0000220 1720.00 5.53 -0.00322 0 - andr 3 7 3.0000 4 2.0000 1 3.0000 10 12.0000 0 - -5768.690 0.31640 13.2040 - 0.6386 0.000000000 -4955.1 -3.9892 - 0.0000286 1588.00 5.68 -0.00358 0 - ski 3 4 5.0000 1 3.0000 10 12.0000 0 - -4330.698 0.40340 12.1440 - 0.6899 0.000000000 -2948.6 -5.0303 - 0.0000285 1574.00 6.70 -0.00426 0 - knor 3 5 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -5701.158 0.30200 11.7380 - 0.6130 0.000003606 -4178.0 -3.7294 - 0.0000237 1534.00 4.34 -0.00283 0 - uv 3 7 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -6057.499 0.32090 13.0770 - 0.6051 0.000003606 -4760.6 -3.4171 - 0.0000220 1620.00 4.70 -0.00290 0 - osma 2 9 1.0000 5 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14896.010 0.75500 37.8930 - 1.5407 -0.000011359 -10339.0 -11.6990 - 0.0000047 1290.00 4.10 -0.00318 0 - osmm 3 9 1.0000 5 3.0000 3 3.0000 1 11.0000 10 30.0000 0 - -14786.219 0.74000 38.4400 - 1.5255 -0.000010267 -10538.0 -11.3370 - 0.0000047 1290.00 4.10 -0.00318 0 - osfa 1 9 1.0000 4 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14215.122 0.78000 38.4500 - 1.5586 -0.000011359 -9476.5 -11.8450 - 0.0000049 1290.00 4.10 -0.00318 0 - vsv 1 7 19.0000 5 2.0000 3 11.0000 1 18.0000 10 78.0000 11 9.0000 0 - -42345.701 1.89000 85.2000 - 4.4880 -0.000057952 -22269.3 -33.4780 - 0.0000275 1255.00 4.80 -0.00382 0 - and 1 3 2.0000 1 1.0000 10 5.0000 0 - -2588.654 0.09270 5.1530 - 0.2773 -0.000006588 -1914.1 -2.2656 - 0.0000181 1442.00 6.89 -0.00478 0 - ky 1 3 2.0000 1 1.0000 10 5.0000 0 - -2592.954 0.08350 4.4140 - 0.2794 -0.000007124 -2055.6 -2.2894 - 0.0000192 1601.00 4.05 -0.00253 0 - sill 1 3 2.0000 1 1.0000 10 5.0000 0 - -2585.743 0.09540 4.9860 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000112 1640.00 5.06 -0.00309 2 4.75 0.0100 4.75 0.0100 1 0.25 - smul 1 3 2.0000 1 1.0000 10 5.0000 0 - -2569.250 0.10150 4.9870 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000136 1740.00 4.00 -0.00230 0 - amul 2 3 2.5000 1 0.5000 10 4.7500 0 - -2485.621 0.11300 5.0830 - 0.2448 0.000000968 -2533.3 -1.6416 - 0.0000136 1740.00 4.00 -0.00230 0 - tpz 1 3 2.0000 1 1.0000 10 6.0000 11 2.0000 0 - -2898.798 0.10050 5.3390 - 0.3517 -0.000011200 -3908.0 -2.5118 - 0.0000157 1315.00 4.06 -0.00309 0 - mst 4 5 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -25123.652 0.91000 44.2600 - 2.8205 -0.000059366 -13774.0 -24.1260 - 0.0000181 1684.00 4.05 -0.00240 0 - fst 4 4 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -23755.694 1.01000 44.8800 - 2.8800 -0.000056595 -10642.0 -25.3730 - 0.0000183 1800.00 4.76 -0.00264 0 - mnst 4 6 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -24243.324 1.03400 45.4600 - 2.8733 -0.000089064 -12688.0 -24.7490 - 0.0000209 1800.00 4.76 -0.00264 0 - mctd 1 5 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3549.287 0.14600 6.8750 - 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0.0000180 430.00 6.17 -0.01435 0 - fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4798.720 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01435 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6000.904 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01435 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.548 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02703 0 - nta 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6163.569 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01429 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4818.562 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01435 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5865.689 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01435 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4122.165 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00639 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.100 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00367 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.431 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00367 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4360.747 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00637 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4368.937 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00451 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.094 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00635 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12550.481 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01429 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14286.748 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01429 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71400.524 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00938 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.295 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01092 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.290 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01092 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.395 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.745 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.671 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00476 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.693 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00471 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4271.902 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00444 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3792.024 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00222 0 - q 1 1 1.0000 10 2.0000 0 - -910.628 0.04143 2.2690 - 0.0928 -0.000000642 -714.9 -0.7161 - 0.0000000 584.00 8.96 -0.01534 1 847 0.00535 0.1267 - trd 1 1 1.0000 10 2.0000 0 - -906.984 0.04420 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02907 0 - crst 1 1 1.0000 10 2.0000 0 - -904.142 0.05096 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02719 0 - coe 1 1 1.0000 10 2.0000 0 - -906.980 0.03970 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00428 0 - stv 1 1 1.0000 10 2.0000 0 - -876.758 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00149 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.837 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00895 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2092.001 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00895 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.285 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00895 0 - macf 1 5 1.0000 3 2.0000 10 4.0000 0 - -2246.448 0.08000 3.6140 - 0.2000 0.000006252 -2996.4 -0.8884 - 0.0000193 2120.00 4.00 -0.00189 0 - mscf 2 5 2.0000 1 1.0000 10 4.0000 0 - -2061.465 0.08750 3.6490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1850.00 4.00 -0.00216 0 - fscf 2 4 2.0000 1 1.0000 10 4.0000 0 - -1402.500 0.14340 3.9140 - 0.1811 0.000018526 -2767.2 -0.5271 - 0.0000201 1850.00 4.00 -0.00216 0 - nacf 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -1965.636 0.11000 3.6310 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000210 1850.00 4.60 -0.00249 0 - cacf 1 7 1.0000 3 2.0000 10 4.0000 0 - -2325.600 0.08760 3.9760 - 0.1919 0.000009563 -3211.3 -0.6402 - 0.0000193 1900.00 4.00 -0.00211 0 - manal 1 5 3.0000 3 6.0000 10 12.0000 0 - -6796.630 0.25000 11.1660 - 0.6000 0.000018756 -8989.2 -2.6652 - 0.0000193 1840.00 4.00 -0.00217 0 - nanal 2 8 1.0000 5 2.0000 3 5.0000 1 1.0000 10 12.0000 0 - -6610.270 0.28000 11.3220 - 0.6727 0.000000106 -5992.8 -4.5399 - 0.0000201 1840.00 4.00 -0.00217 0 - msnal 1 5 6.0000 1 3.0000 10 12.0000 0 - -6172.380 0.27250 11.0610 - 0.6399 0.000008070 -4231.2 -4.4877 - 0.0000210 1850.00 4.00 -0.00216 0 - fsnal 1 4 6.0000 1 3.0000 10 12.0000 0 - -4146.000 0.44020 11.8560 - 0.5433 0.000055578 -8301.6 -1.5813 - 0.0000210 1850.00 4.00 -0.00216 0 - canal 1 7 1.0000 5 2.0000 3 6.0000 10 12.0000 0 - -6840.000 0.25760 11.1590 - 0.5919 0.000022067 -9204.1 -2.4170 - 0.0000193 1770.00 4.00 -0.00226 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13407.215 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00895 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2123.071 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00389 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.356 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01267 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.735 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000182 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.258 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00476 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.515 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00476 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10544.753 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.325 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00476 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.126 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01045 0 - lime 1 7 1.0000 10 1.0000 0 - -634.562 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00342 0 - ru 1 2 1.0000 10 2.0000 0 - -943.799 0.05030 1.8820 - 0.0809 0.000001658 -1243.9 -0.2111 - 0.0000224 2220.00 4.24 -0.00191 0 - per 1 5 1.0000 10 1.0000 0 - -601.600 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00244 0 - fper 1 4 1.0000 10 1.0000 0 - -262.064 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00322 0 - wu 1 4 1.0000 10 1.0000 0 - -262.383 0.06300 1.2060 - 0.0674 0.000003758 315.7 -0.3817 - 0.0000322 1520.00 4.00 -0.00263 0 - mang 1 6 1.0000 10 1.0000 0 - -385.571 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00271 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.305 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00171 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1468.428 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00216 0 - hem 2 4 2.0000 10 3.0000 0 - -825.326 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00181 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1128.174 0.08300 2.8980 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2450.00 3.60 -0.00147 0 - bix 2 6 2.0000 10 3.0000 0 - -959.000 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00181 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.479 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00197 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.414 0.10650 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00488 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.687 0.07460 3.0860 - 0.1361 0.000001656 -2533.0 -0.2839 - 0.0000215 1700.00 8.30 -0.00488 2 8.31 0.0000 8.30 0.0000 1 0.50 - ilm 1 4 1.0000 2 1.0000 10 3.0000 0 - -1232.288 0.10750 3.1690 - 0.1253 0.000009938 -2458.1 -0.0259 - 0.0000240 1700.00 8.30 -0.00488 2 7.05 0.1300 7.05 0.1300 1 0.50 - bdy 1 16 1.0000 10 2.0000 0 - -1100.316 0.05040 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00407 0 - bdyT 1 16 1.0000 10 2.0000 0 - -1096.011 0.05340 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00407 0 - bdyC 1 16 1.0000 10 2.0000 0 - -1085.952 0.05720 2.4950 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00407 0 - ten 1 18 1.0000 10 1.0000 0 - -156.100 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00197 0 - cup 1 18 2.0000 10 1.0000 0 - -170.600 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00435 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2300.067 0.08063 3.9780 - 0.2005 0.000006252 -2996.4 -0.8884 - 0.0000193 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1949.489 0.11390 4.0750 - 0.1849 0.000014170 -3674.8 -0.4040 - 0.0000206 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - mt 2 4 3.0000 10 4.0000 0 - -1114.018 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00218 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.172 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00218 1 665 0.01700 0.0000 - qnd 2 5 2.0000 2 1.0000 10 4.0000 0 - -2157.530 0.11170 4.5290 - 0.1617 0.000032860 -2382.2 -0.2786 - 0.0000263 1470.00 4.00 -0.00272 0 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1495.688 0.17100 4.6820 - 0.1295 0.000048696 -3739.0 0.6902 - 0.0000386 1470.00 4.00 -0.00272 2 1.00 0.0000 0.90 0.0000 1 0.50 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1764.083 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000260 1922.00 4.04 -0.00210 0 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.626 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01554 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.807 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00177 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.628 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00161 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.743 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00554 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.638 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00956 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.893 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00526 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.049 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00339 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.290 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00407 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.212 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00397 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.223 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00425 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.500 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02941 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.300 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02101 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.640 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00293 0 - trot 1 4 1.0000 17 1.0000 0 - -99.004 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00634 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.776 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00634 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.183 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00634 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -95.997 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00634 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.400 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00771 0 - iron 1 4 1.0000 0 - -0.000 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00315 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.000 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00223 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - 0.000 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00261 0 - gph 1 12 1.0000 0 - 0.000 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.893 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.000 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04828 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.810 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.513 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.530 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.810 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.000 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.000 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.542 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.305 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.410 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08304 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.982 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07203 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.191 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02779 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.317 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02779 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1631.550 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 -0.04000 -0.03500 0 - eskL 1 19 2.0000 10 3.0000 0 - -1062.179 0.06330 3.7090 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 -0.04000 -0.03500 0 - hemL 2 4 2.0000 10 3.0000 0 - -875.029 -0.03320 3.2208 - 0.2290 0.000000000 0.0 0.0000 - 0.0001953 230.00 4.00 -0.01739 -0.04600 0 - qL 1 1 1.0000 10 2.0000 0 - -920.959 0.01640 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -281.649 0.06660 1.3355 - 0.0650 0.000000000 0.0 0.0000 - 0.0006260 42.28 4.00 -0.09461 -0.01060 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.197 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02779 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1462.632 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03593 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.533 0.02250 3.9850 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 325.00 9.38 -0.02886 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.315 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03303 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.771 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03229 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.842 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02891 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.977 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03038 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.349 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03954 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3925.395 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08153 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2117.007 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02948 -0.00800 0 - lcL 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3068.485 0.10200 8.5900 - 0.2870 0.000000000 0.0 0.0000 - 0.0000670 175.00 7.00 -0.04000 -0.00000 0 - ruL 1 2 1.0000 10 2.0000 0 - -947.869 0.00100 1.7032 - 0.1118 0.000000000 0.0 0.0000 - 0.0002901 149.00 8.00 -0.05369 -0.03500 0 - bdyL 1 16 1.0000 10 2.0000 0 - -1031.868 0.04890 1.8300 - 0.0900 0.000000000 0.0 0.0000 - 0.0002000 149.00 8.00 -0.05369 -0.03000 0 - H+ 1 11 1.0000 14 -1.0000 0 - 0.000 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.080 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.020 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.300 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.170 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.300 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.960 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.420 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.230 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.230 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.850 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.780 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.620 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.130 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.030 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.880 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.060 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.280 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.080 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.480 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.340 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - -887.738 0.04635 1.8320 - 0.0000 0.000177500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0283 - HS- 1 11 1.0000 17 1.0000 14 1.0000 0 - -16.110 0.06820 2.0650 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0920 - HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 - -626.220 0.13975 3.3300 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0058 - SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 - -909.600 0.01883 1.3880 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.2680 - HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 - -889.100 0.12552 3.5200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0220 \ No newline at end of file diff --git a/python/input_database_TC/ultraalkaline-CALIB-NewForm-it.txt b/python/input_database_TC/ultraalkaline-CALIB-NewForm-it.txt deleted file mode 100755 index 55c9252a..00000000 --- a/python/input_database_TC/ultraalkaline-CALIB-NewForm-it.txt +++ /dev/null @@ -1,1048 +0,0 @@ -# - ==================================================================== - CALIBRATION ONLY - ==================================================================== -# -# - ================== sl-wo-fo-fa-an-ns-ab-q melt ======================== -# - - xyz variables set to zero: ek(L) - - starting guesses - wo(L) = 0.081898 - sl(L) = 0.11817 - fo(L) = 0.0086968 - fa(L) = 0.035059 - ns(L) = 0.14591 - hm(L) = 0.064456 - ti(L) = 0.064609 - ks(L) = 0.10494 - yan(L) = 0.0023223 order variable - yab(L) = 0.14916 order variable - yen(L) = 0.017262 order variable - ykf(L) = 0.13054 order variable - - site fractions - pq = 1 - wo - sl - ns - fa - fo - hm - ti - ks + yan*(1 - fa - fo - hm - ns - ks - sl - ti - wo) + 1/6*yab*(3 - 7fa - 7fo - 7hm - 7ns - 7ks - 7sl - 7ti - 7wo) + 1/6*yen*(-3 + fa + fo + hm + ns + ks + sl + ti + wo) + 1/6*ykf*(3 - 7fa - 7fo - 7hm - - psl = sl + yan*sl + 7/6*yab*sl + (-1/6*yen)*sl + 7/6*ykf*sl + (-yan) + (-1/2*yab) + (-1/2*ykf) - pwo = wo + yan*wo + 7/6*yab*wo + (-1/6*yen)*wo + 7/6*ykf*wo + (-yan) - pns = ns + yan*ns + 7/6*yab*ns + 7/6*ykf*ns + (-yab) + (-1/6*yen)*ns - phm = hm + yan*hm + 7/6*yab*hm + 7/6*ykf*hm + (-1/6*yen)*hm - pti = ti + yan*ti + 7/6*yab*ti + (-1/6*yen)*ti + 7/6*ykf*ti - pks = ks + yan*ks + 7/6*yab*ks + (-1/6*yen)*ks + 7/6*ykf*ks + (-ykf) - pab = yab - pan = yan - pen = yen - pkf = ykf - pol = fo + fa + yan*(fo + fa) + 7/6*yab*(fo + fa) + 7/6*ykf*(fo + fa) + (-1/6*yen)*(fo + fa) + (-1/2*yen) - mgM = 4fo - feM = 4fa - CaM = wo - AlM = sl - sumM = 4fo + 4fa + sl + wo - - proportions - q3L = 1 - wo - sl - ns - fa - fo - hm - ti - ks + yan*(1 - fa - fo - hm - ns - ks - sl - ti - wo) + 1/6*yab*(3 - 7fa - 7fo - 7hm - 7ns - 7ks - 7sl - 7ti - 7wo) + 1/6*yen*(-3 + fa + fo + hm + ns + ks + sl + ti + wo) + 1/6*ykf*(3 - 7fa - 7fo - 7hm - sl1L = sl + yan*sl + 7/6*yab*sl + (-1/6*yen)*sl + 7/6*ykf*sl + (-yan) + (-1/2*yab) + (-1/2*ykf) - wo1L = wo + yan*wo + 7/6*yab*wo + (-1/6*yen)*wo + 7/6*ykf*wo + (-yan) - fo2L = fo + yan*fo + 7/6*yab*fo + (-1/6*yen)*fo + 7/6*ykf*fo + (-1/2*yen) - fa2L = fa + yan*fa + 7/6*yab*fa + 7/6*ykf*fa + (-1/6*yen)*fa - nmL = ns + yan*ns + 7/6*yab*ns + 7/6*ykf*ns + (-yab) + (-1/6*yen)*ns - hmL = hm + yan*hm + 7/6*yab*hm + 7/6*ykf*hm + (-1/6*yen)*hm - tiL = ti + yan*ti + 7/6*yab*ti + (-1/6*yen)*ti + 7/6*ykf*ti - kmL = ks + yan*ks + 7/6*yab*ks + (-1/6*yen)*ks + 7/6*ykf*ks + (-ykf) - anL = yan - ab1L = yab - enL = yen - kfL = ykf - - ideal mixing activities - q3L = pq - sl1L = psl*AlM*sumM**-1 - wo1L = pwo*CaM*sumM**-1 - fo2L = pol*mgM**4*sumM**-4 - fa2L = pol*feM**4*sumM**-4 - nmL = pns - hmL = phm - tiL = pti - kmL = pks - anL = pan - ab1L = pab - enL = pen - kfL = pkf - - non-ideality by van laar - W(q3L,sl1L) = 17.9 - 0.1*P - W(q3L,wo1L) = 9.5 - W(q3L,fo2L) = 46.7 - 0.54*P - W(q3L,fa2L) = -3 - 0.56*P - W(q3L,nmL) = 2.5 + 0.01*P - W(q3L,hmL) = 20.5 - W(q3L,tiL) = 32.5 - W(q3L,kmL) = 7.4 + 0.93*P - W(q3L,anL) = -9.2 + 0.02*P - W(q3L,ab1L) = 1.9 - W(q3L,enL) = 26.3 - 0.41*P - W(q3L,kfL) = -8 - 0.45*P - W(sl1L,wo1L) = -22.7 + 0.84*P - W(sl1L,fo2L) = 0 - 0.15*P - W(sl1L,fa2L) = 2.5 - W(sl1L,nmL) = -10.1 + 0.03*P - W(sl1L,hmL) = -6 - W(sl1L,tiL) = 10.5 - 0.03*P - W(sl1L,kmL) = -34 + 0.01*P - W(sl1L,anL) = 2.2 - W(sl1L,ab1L) = -12.4 - 0.05*P - W(sl1L,enL) = 6.5 + 0.01*P - W(sl1L,kfL) = 3.8 - W(wo1L,fo2L) = 34.7 + 0.04*P - W(wo1L,fa2L) = 14.3 - W(wo1L,nmL) = -0.6 - W(wo1L,hmL) = 1 - W(wo1L,tiL) = 6 - W(wo1L,kmL) = 0.4 - W(wo1L,anL) = 10.5 - W(wo1L,ab1L) = -3.1 - W(wo1L,enL) = 13.6 + 0.09*P - W(wo1L,kfL) = 12.2 - W(fo2L,fa2L) = 17.7 - 0.21*P - W(fo2L,nmL) = 14.1 - 0.08*P - W(fo2L,hmL) = -2.5 - W(fo2L,tiL) = -6 - 0.16*P - W(fo2L,kmL) = 24.9 + 0.62*P - W(fo2L,anL) = -4.9 - 0.02*P - W(fo2L,ab1L) = 9.2 - W(fo2L,enL) = 1.4 + 0.36*P - W(fo2L,kfL) = -3.4 - W(fa2L,nmL) = 2.8 + 0.02*P - W(fa2L,hmL) = -31 - W(fa2L,tiL) = -5 + 0.02*P - W(fa2L,kmL) = 19.3 - 0.04*P - W(fa2L,anL) = -5.8 - W(fa2L,ab1L) = 7.6 - W(fa2L,enL) = 3.5 - W(fa2L,kfL) = -2.1 - W(nmL,hmL) = 12.5 - W(nmL,tiL) = 9.5 + 0.14*P - W(nmL,kmL) = -9.2 + 0.03*P - W(nmL,anL) = -7.8 - W(nmL,ab1L) = -0.7 + 0.13*P - W(nmL,enL) = 1.9 - W(nmL,kfL) = -3.9 + 0.02*P - W(hmL,tiL) = -6 - W(hmL,kmL) = 11.5 - W(hmL,anL) = -1.5 - W(hmL,ab1L) = -1 - W(hmL,enL) = -1.7 - W(hmL,kfL) = -1.5 - W(tiL,kmL) = 3 - W(tiL,anL) = -8.5 - W(tiL,ab1L) = -2.3 - W(tiL,enL) = 6 - W(tiL,kfL) = -8.1 - W(kmL,anL) = 18.5 - W(kmL,ab1L) = 20.7 - W(kmL,enL) = -3 - W(kmL,kfL) = 30.1 + 0.4*P - W(anL,ab1L) = -2.6 - W(anL,enL) = 0 - W(anL,kfL) = 9.4 - W(ab1L,enL) = 0 - W(ab1L,kfL) = 27.5 - W(enL,kfL) = 0 - - v(q3L) = 100 - v(sl1L) = 145 - v(wo1L) = 145 - v(fo2L) = 200 - v(fa2L) = 200 - v(nmL) = 85 - v(hmL) = 50 - v(tiL) = 50 - v(kmL) = 85 - v(anL) = 100 - v(ab1L) = 100 - v(enL) = 100 - v(kfL) = 100 - - "make" end-members - q3L = 3 qL - 0.19 - 0.095*P - sl1L = corL + qL - 20.75 - 0.255*P - wo1L = woL - 0.03 + 0.008*P - fo2L = 2 foL + 10.37 - 0.13*P - fa2L = 2 faL + 17.22 - 0.053*P - nmL = neL - 1/2 corL - 1/2 qL + 48.68 - 0.007*T - 0.182*P - hmL = 1/2 hemL + 4.53 - 0.008*P - tiL = ruL + 0.75 - 0.246*P - kmL = ksL - 1/2 corL - 1/2 qL + 72.71 - 0.025*T + 0.313*P - anL = woL + corL + qL - 49.44 + 0.018*P - ab1L = neL + 2 qL + 18.27 - 0.032*T - 0.34*P - enL = foL + qL - 16.65 - 0.334*P - kfL = ksL + 2 qL + 1.95 - 0.02*T - 0.131*P - -# - ----------------------------------------------------- - 4Tplag feldspar - - A TB - Na Ca K Al Si - ab 1 0 0 1 3 - san 0 0 1 1 3 - an 0 1 0 2 2 - - ca -> xCaA - - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl) = 0.11740 - k(pl) = 0.21809 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - usp Fe2TiO4 0 1 0 0 0 1 0 0 0 1 - ulvospinel - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(sp) = 0.10000 - y(sp) = 0.050000 - c(sp) = 0.050000 - t(sp) = 0.050000 - Q1(sp) = 0.20000 order variable - Q2(sp) = 0.20000 order variable - Q3(sp) = 0.20000 order variable - - site fractions - xMgT = 1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x - xFeT = 1/3*x + 2/3*Q2 + 1/3*t*x - xAlT = 2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y - xFe3T = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xMgM = 1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x - xFeM = -1/3*Q2 + 1/3*x + 1/3*t*x - xAlM = 2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y - xFe3M = -1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xCrM = c - xTiM = 1/2*t - - proportions - nsp = 1/3 + 1/3*t - 1/3*x - c + 2/3*Q1 + (-1/3*t)*x - isp = 2/3 - 2/3*Q1 + 2/3*t - 2/3*x + (-2/3*t)*x - nhc = 1/3*x - 1/3*y - t + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y - ihc = -t - 2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y - nmt = 1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y - imt = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - pcr = c - usp = t - - ideal mixing activities - nsp = xMgT*xAlM - isp = 2*xAlT*xMgM**(1/2)*xAlM**(1/2) - nhc = xFeT*xAlM - ihc = 2*xAlT*xFeM**(1/2)*xAlM**(1/2) - nmt = xFeT*xFe3M - imt = 2*xFe3T*xFeM**(1/2)*xFe3M**(1/2) - pcr = xMgT*xCrM - usp = 2*xFeT*xFeM**(1/2)*xTiM**(1/2) - - non-ideality by van laar - W(nsp,isp) = -6.7 - W(nsp,nhc) = 3.6 - W(nsp,ihc) = -9.8 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.5 - W(nsp,pcr) = -38.4 - 0.08*P - W(nsp,usp) = 40 - W(isp,nhc) = 2.7 - W(isp,ihc) = -3.5 - W(isp,nmt) = 36.8 - W(isp,imt) = 20.7 - W(isp,pcr) = -21.6 - 0.08*P - W(isp,usp) = 38.2 - W(nhc,ihc) = -6 - W(nhc,nmt) = 17.5 - W(nhc,imt) = 51.6 - W(nhc,pcr) = -53.8 - W(nhc,usp) = 25.7 - W(ihc,nmt) = -4.1 - W(ihc,imt) = 10 - W(ihc,pcr) = -38.8 - W(ihc,usp) = 21 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 12.1 - W(nmt,usp) = 5.2 - W(imt,pcr) = -8.7 - W(imt,usp) = 21.5 - W(pcr,usp) = 15 - - v(nsp) = 1 - v(isp) = 1 - v(nhc) = 1 - v(ihc) = 1 - v(nmt) = 1 - v(imt) = 1 - v(pcr) = 1 - v(usp) = 0.9 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.5 - 0.005763*T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763*T (od) - nmt = e-mt + 0 + 0.005763*T (od) - imt = e-mt + 0.3 (od) - pcr = picr - -# - ================================================================= - garnet: CFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - modified TJBH 2019 for knor - - E-m Formula Mixing sites - M1 M2 - Mg Fe Ca Al Cr Fe3 Mg Ti - py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 - alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 - gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 - kho Mg3Fe2Si3O12 3 0 0 0 0 2 0 0 - knr Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 - tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 - - x -> xFeM1/(xFeM1 + xMgM1) - c -> xCaM1 - f -> xFe3M2 - cr -> xCrM2 - t -> xTiM2 - -------------------------------------------------- -# - - starting guesses - x(g) = 0.30000 - c(g) = 0.20000 - f(g) = 0.010000 - cr(g) = 0.010000 - t(g) = 0.0010000 - - site fractions - xMgM1 = 1 - c - x + c*x - xFeM1 = x + (-c)*x - xCaM1 = c - xAlM2 = 1 - cr - f - 2t - xCrM2 = cr - xFe3M2 = f - xMgM2 = t - xTiM2 = t - - proportions - py = 1 - c - cr - f - x - 4t + c*x - alm = x + (-c)*x - gr = c - kho = f - knr = cr - tig = 4t - - ideal mixing activities - py = xMgM1**3*xAlM2**2 - alm = xFeM1**3*xAlM2**2 - gr = xCaM1**3*xAlM2**2 - kho = xMgM1**3*xFe3M2**2 - knr = xMgM1**3*xCrM2**2 - tig = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2) - - non-ideality by van laar - W(py,alm) = 4 + 0.1*P - W(py,gr) = 45.9 - 0.01*T + 0.04*P - W(py,kho) = 5 - W(py,knr) = 2 - W(py,tig) = 0 - W(alm,gr) = 17 - 0.01*T + 0.1*P - W(alm,kho) = -10.7 + 0.031*P - W(alm,knr) = 8.4 + 0.01*P - W(alm,tig) = 0 - W(gr,kho) = -96.5 - 0.01*T + 0.23*P - W(gr,knr) = 4.1 - 0.01*T + 0.18*P - W(gr,tig) = 0 - W(kho,knr) = 1.8 - 0.006*P - W(kho,tig) = 0 - W(knr,tig) = 0 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.5 - v(kho) = 1 - v(knr) = 1 - v(tig) = 1 - - "make" end-members - kho = andr - gr + py + 79.2 - 0.111*P (make) - knr = knor - tig = py + 1/2 per + 1/2 ru - 1/2 cor + 52.2 - 0.0173*T (make) - -# - ================================================================= - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol) = 0.10000 - c(ol) = 0.0020000 - Q(ol) = 0.010000 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c*x - xFeM2 = Q + x + (-c)*x - xCaM2 = c - - proportions - mnt = c - fa = -Q + x - fo = 1 - c - Q - x + c*x - cfm = 2Q + (-c)*x - - ideal mixing activities - mnt = xMgM1*xCaM2 - fa = xFeM1*xFeM2 - fo = xMgM1*xMgM2 - cfm = xMgM1*xFeM2 - - non-ideality by symmetric formalism - W(mnt,fa) = 24 - W(mnt,fo) = 38 - W(mnt,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - mnt = mont - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - Orthopyroxene: NCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - *modified 2019 TJBH - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al - en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 - fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 - fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate - odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 - mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 - cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 - obuf Mg1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 - mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 - ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - c -> xCaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - t -> xTiM1 - cr -> xCrM1 - j -> xNaM2 - -------------------------------------------------- -# - - xyz variables set to zero: cr(opx) - - starting guesses - x(opx) = 0.33696 - y(opx) = 0.13618 - c(opx) = 0.060793 - Q(opx) = -0.14371 range -1 <> 1 order variable - f(opx) = 0.11784 - t(opx) = 0.00059854 - j(opx) = 0.024476 - - site fractions - xMgM1 = 1 - j - Q + t - x - y + j*Q + (-Q)*t + j*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -f + j + y - 2t - xFe3M1 = f - xTiM1 = t - xMgM2 = 1 - c - j + Q - x + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - xFeM2 = -Q + x + j*Q + (-Q)*t + (-c)*x + (-j)*x + Q*y - xCaM2 = c - xNaM2 = j - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - en = 1 - c - j + Q - x - y + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - fs = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - fm = -2Q + 2j*Q + (-2Q)*t + (-c)*x + (-t)*x + 2Q*y + x*y - odi = c - mgts = -f + y - 2t - obuf = 2t - mess = f - ojd = j - - ideal mixing activities - en = xMgM1*xMgM2*xSiT**(1/2) - fs = xFeM1*xFeM2*xSiT**(1/2) - fm = xMgM1*xFeM2*xSiT**(1/2) - odi = xMgM1*xCaM2*xSiT**(1/2) - mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - obuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4) - mess = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - ojd = xAlM1*xNaM2*xSiT**(1/2) - - non-ideality by van laar - W(en,fs) = 5.2 - W(en,fm) = 1.7 - W(en,odi) = 29 + 0.15*P - W(en,mgts) = 12.5 - 0.04*P - W(en,obuf) = 6 - W(en,mess) = 8 - W(en,ojd) = 35 - W(fs,fm) = 5 - W(fs,odi) = 25 + 0.08*P - W(fs,mgts) = 11 - 0.15*P - W(fs,obuf) = 6.5 - W(fs,mess) = 10 - W(fs,ojd) = 35 - W(fm,odi) = 21 + 0.08*P - W(fm,mgts) = 15 - 0.15*P - W(fm,obuf) = 7.5 - W(fm,mess) = 12 - W(fm,ojd) = 35 - W(odi,mgts) = 75.5 - 0.84*P - W(odi,obuf) = 37 - W(odi,mess) = 20 - W(odi,ojd) = 35 - W(mgts,obuf) = 10.5 - W(mgts,mess) = 2 - W(mgts,ojd) = 7 - W(obuf,mess) = 6 - W(obuf,ojd) = 20 - W(mess,ojd) = -11 - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(odi) = 1.2 - v(mgts) = 1 - v(obuf) = 1 - v(mess) = 1 - v(ojd) = 1.2 - - "make" end-members - fm = 1/2 en + 1/2 fs - 6.6 (od) - odi = di + 2.6 + 0.005*P (tran) - obuf = mgts + 1/2 per + 1/2 ru - 1/2 cor - 3.82 - 0.0051*T + 0.37*P - mess = mgts + acm - jd + 0.12 - 0.089*P - ojd = jd + 19.05 - -# - ================================================================= - Clinopyroxene: KNCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - *modified 2019 TJBH - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al - di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 - cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 - cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 - crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 - cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 - cbuf Ca1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 - jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 - cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 - cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate - kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - o -> xFeM2 + xMgM2 - n -> xNaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - c -> xCrM1 - t -> xTiM1 - k -> xKM2 - -------------------------------------------------- -# - - xyz variables set to zero: cr(cpx) - - starting guesses - x(cpx) = 0.45411 - y(cpx) = 0.0019597 - o(cpx) = 0.22141 - n(cpx) = 0.13482 - Q(cpx) = -0.068314 range -1 <> 1 order variable - f(cpx) = 0.083370 - t(cpx) = 0.031424 - k(cpx) = 0.036345 - - site fractions - xMgM1 = 1 - k - n - Q + t - x - y + k*Q + n*Q + (-Q)*t + k*x + n*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -f + k + n + y - 2t - xFe3M1 = f - xTiM1 = t - xMgM2 = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - xFeM2 = -Q + k*Q + n*Q + (-Q)*t + o*x + Q*y - xCaM2 = 1 - k - n - o - xNaM2 = n - xKM2 = k - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - di = 1 - k - n - o - y - cfs = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - cats = -f + y - 2t - cess = f - cbuf = 2t - jd = n - cen = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - cfm = -x - 2Q + 2k*Q + 2n*Q + (-2Q)*t + k*x + n*x + o*x + (-t)*x + 2Q*y + x*y - kjd = k - - ideal mixing activities - di = xMgM1*xCaM2*xSiT**(1/2) - cfs = xFeM1*xFeM2*xSiT**(1/2) - cats = 1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cess = 1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cbuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4) - jd = xAlM1*xNaM2*xSiT**(1/2) - cen = xMgM1*xMgM2*xSiT**(1/2) - cfm = xMgM1*xFeM2*xSiT**(1/2) - kjd = xAlM1*xKM2*xSiT**(1/2) - - non-ideality by van laar - W(di,cfs) = 25.8 - 0.03*P - W(di,cats) = 13 - 0.06*P - W(di,cess) = 8 - W(di,cbuf) = 8 - W(di,jd) = 26 - W(di,cen) = 29.8 - 0.03*P - W(di,cfm) = 20.6 - 0.03*P - W(di,kjd) = 26 - W(cfs,cats) = 25 - 0.1*P - W(cfs,cess) = 43.3 - W(cfs,cbuf) = 20.5 - W(cfs,jd) = 24 - W(cfs,cen) = 2.3 - W(cfs,cfm) = 3.5 - W(cfs,kjd) = 24 - W(cats,cess) = 2 - W(cats,cbuf) = 6.5 - W(cats,jd) = 6 - W(cats,cen) = 45.2 - 0.35*P - W(cats,cfm) = 27 - 0.1*P - W(cats,kjd) = 6 - W(cess,cbuf) = 7 - W(cess,jd) = 3 - W(cess,cen) = 57.3 - W(cess,cfm) = 45.3 - W(cess,kjd) = 3 - W(cbuf,jd) = 17 - W(cbuf,cen) = 20 - W(cbuf,cfm) = 22 - W(cbuf,kjd) = 16 - W(jd,cen) = 40 - W(jd,cfm) = 26 - W(jd,kjd) = 30 - W(cen,cfm) = 4 - W(cen,kjd) = 40 - W(cfm,kjd) = 40 - - v(di) = 1.2 - v(cfs) = 1 - v(cats) = 1.9 - v(cess) = 1.9 - v(cbuf) = 1.9 - v(jd) = 1.2 - v(cen) = 1 - v(cfm) = 1 - v(kjd) = 1.2 - - "make" end-members - cfs = fs + 2.1 - 0.002*T + 0.045*P (tran) - cess = e-cats + acm - jd - 2.99 - cbuf = e-cats + 1/2 per + 1/2 ru - 1/2 cor - 21.58 - 0.0012*T + 0.249*P - cen = en + 3.5 - 0.002*T + 0.048*P (tran) - cfm = 1/2 en + 1/2 fs - 1.6 - 0.002*T + 0.0465*P (od) - kjd = jd - abh + e-san + 9.78 + 0.6*P (make) - -# - ------------------------------------------------- - ilmenite - Full disorder new model TJBH 2019 - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm) = 0.94030 - m(ilm) = 0.066500 - Q(ilm) = 0.69165 order variable - Qt(ilm) = 0.75165 order variable - - site fractions - xFeA = 1/2*i + 1/2*Q + (-1/2*i)*m - xTiA = 1/2*i - 1/2*Qt - xFe3A = 1 - i - xMgA = -1/2*Q + 1/2*Qt + 1/2*i*m - xFeB = 1/2*i - 1/2*Q + (-1/2*i)*m - xTiB = 1/2*i + 1/2*Qt - xFe3B = 1 - i - xMgB = 1/2*Q - 1/2*Qt + 1/2*i*m - - proportions - oilm = Q - dilm = i - Q + (-i)*m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i*m - - ideal mixing activities - oilm = xFeA**(1/2)*xTiB**(1/2) - dilm = 2*xFeA**(1/4)*xTiA**(1/4)*xFeB**(1/4)*xTiB**(1/4) - hm = xFe3A**(1/2)*xFe3B**(1/2) - ogk = xMgA**(1/2)*xTiB**(1/2) - dgk = 2*xTiA**(1/4)*xMgA**(1/4)*xTiB**(1/4)*xMgB**(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - -# - ------------------------------------------------- - ternary OD ne - - A1 A2 T2 - Na K Ca Na K v Al Si Fe3 - neN 3 0 0 1 0 0 4 0 0 - neS 3 0 0 0 0 1 3 1 0 - neK 0 3 0 0 1 0 4 0 0 - neO 3 0 0 0 1 0 4 0 0 - neC 2 0 1 0 0 1 4 0 0 - neF 3 0 0 1 0 0 0 0 4 - - s -> xvA2 - - 3 xKA1 + xKA2 - k -> ------------------------------- - 3 xKA1 + xKA2 + 3 xNaA1 + xNaA2 - - Q -> -xKA1 + xKA2 - - f -> xFe3T2 - - c -> xCaA1 - ------------------------------------------------- -# - - starting guesses - s(ness) = 0.10000 - k(ness) = 0.30000 - Q(ness) = 0.20000 order variable - f(ness) = 0.010000 - c(ness) = 0.050000 - - site fractions - xNaA1 = 1 + 1/4*Q - c - k + 3/4*c*k + 1/4*k*s - xKA1 = -1/4*Q + k + (-3/4*c)*k + (-1/4*k)*s - xCaA1 = c - xNaA2 = 1 - k - s - 3/4*Q + 3/4*c*k + 1/4*k*s - xKA2 = k + 3/4*Q + (-3/4*c)*k + (-1/4*k)*s - xvA2 = s - xAlT2 = 1 - 1/4*s - f + 3/4*c - xSiT2 = 1/4*s - 3/4*c - xFe3T2 = f - - proportions - neN = 1 - f - k - s - 3/4*Q + 3/4*c*k + 1/4*k*s - neS = s - 3c - neK = -1/4*Q + k + (-3/4*c)*k + (-1/4*k)*s - neO = Q - neC = 3c - neF = f - - ideal mixing activities - neN = xNaA1**3*xNaA2*xAlT2**2 - neS = 3.0792*xNaA1**3*xvA2*xAlT2**(3/2)*xSiT2**(1/2) - neK = xKA1**3*xKA2*xAlT2**2 - neO = xNaA1**3*xKA2*xAlT2**2 - neC = 6.7500*xNaA1**2*xCaA1*xvA2*xAlT2**2 - neF = xNaA1**3*xNaA2*xFe3T2**2 - - non-ideality by van laar - W(neN,neS) = 21.9 - 0.92*P - W(neN,neK) = 112.8 - 0.03*P - W(neN,neO) = 11.4 - 0.03*P - W(neN,neC) = 22 - W(neN,neF) = 0 - W(neS,neK) = 79.7 - W(neS,neO) = 25.2 - W(neS,neC) = 5 - W(neS,neF) = 23 - W(neK,neO) = 59.4 + 0.17*P - W(neK,neC) = 100 - W(neK,neF) = 80 - W(neO,neC) = 50 - W(neO,neF) = 13 - W(neC,neF) = 27 - - v(neN) = 1.187 - v(neS) = 1 - v(neK) = 1 - v(neO) = 0.995 - v(neC) = 1 - v(neF) = 1 - - "make" end-members - neN = 4 e-ne + 0.45 + 0.004*T (make) - neS = 3 e-ne + 2 trd - 20.6 + 0.002*T - 0.145*P (make) - neK = 4 kls + 1.2 - 0.0005*T + 0.008*P (make) - neO = 3 e-ne + kls - 1.1 - 0.07*P (make) - neC = 2 e-ne + e-an - neF = 4 e-ne + 4 acm - 4 jd + 167 (make) - -# - ================== leucite ======================== - leucite -# - - starting guesses - n(lc) = 0.010000 - - site fractions - xNaA = n - xKA = 1 - n - - proportions - nlc = n - klc = 1 - n - - ideal mixing activities - nlc = xNaA - klc = xKA - - non-ideality by van laar - W(nlc,klc) = 14.5 - - v(nlc) = 0.95 - v(klc) = 1 - - "make" end-members - nlc = e-lc + e-ab - e-san + 16.6 - klc = e-lc - -# - ================== kalsilite ======================== - kalsilite -# - - starting guesses - k(kls) = 0.99000 - - site fractions - xKA = k - xNaA = 1 - k - - proportions - nks = 1 - k - kls = k - - ideal mixing activities - nks = xNaA - kls = xKA - - non-ideality by van laar - W(nks,kls) = 14.4 - 0.06*P - - v(nks) = 1.235 - v(kls) = 1 - - "make" end-members - nks = e-ne + 3.17 + 0.0025*T - 0.115*P - -# - ------------------------------------------------- - melilite - - M1 T1 T2 - Na Ca Mg Fe Al Al Si - geh 0 2 0 0 1 1 1 - ak 0 2 1 0 0 0 2 - fak 0 2 0 1 0 0 2 - nml 1 1 0 0 1 0 2 - - xFeT1 - x -> ------------- - xFeT1 + xMgT1 - - n -> xNaM1 - - y -> xAlT1 - ------------------------------------------------- -# - - starting guesses - x(mel) = 0.10000 - n(mel) = 0.10000 - y(mel) = 0.50000 - - site fractions - xNaM1 = n - xCaM1 = 1 - n - xMgT1 = 1 - x - y + x*y - xFeT1 = x + (-x)*y - xAlT1 = y - xAlT2 = 1/2*y - n - xSiT2 = 1 - 1/2*y + n - - proportions - geh = y - 2n - ak = 1 - x - y + x*y - fak = x + (-x)*y - nml = 2n - - ideal mixing activities - geh = 2*xCaM1**2*xAlT1*xAlT2**(1/2)*xSiT2**(1/2) - ak = xCaM1**2*xMgT1*xSiT2 - fak = xCaM1**2*xFeT1*xSiT2 - nml = 4*xNaM1*xCaM1*xAlT1*xSiT2 - - non-ideality by symmetric formalism - W(geh,ak) = 10 - W(geh,fak) = 7 - W(geh,nml) = 10 - W(ak,fak) = 4 - W(ak,nml) = 15 - W(fak,nml) = 10 - - "make" end-members - fak = ak + 1/2 fa - 1/2 fo + 15 (make) - nml = e-geh + e-ab - e-an - 15 (make) - From 11972190e81b6456ef37c8c817212302343d0a23 Mon Sep 17 00:00:00 2001 From: Seph Date: Mon, 25 Sep 2023 16:28:52 +0200 Subject: [PATCH 3/6] cleaning more --- examples/Exoplanet.dat | 4 ---- 1 file changed, 4 deletions(-) delete mode 100644 examples/Exoplanet.dat diff --git a/examples/Exoplanet.dat b/examples/Exoplanet.dat deleted file mode 100644 index 200b331e..00000000 --- a/examples/Exoplanet.dat +++ /dev/null @@ -1,4 +0,0 @@ -# this is an example of comment -SiO2 Al2O3 CaO MgO FeO K2O Na2O TiO2 O Cr2O3 H2O -38.7 4.7 3.8 52.0 0.4 0.0 0.4 0.0 0.0 0.0 0.0 -# another comment From 24f5d0ad5e47b3a5100c68cee5d5cc72ad78e4e1 Mon Sep 17 00:00:00 2001 From: Seph Date: Mon, 25 Sep 2023 16:37:37 +0200 Subject: [PATCH 4/6] adding reference database --- .../metapelite_set_full_descriptions.txt | 644 ---- ref_database/TC_634/metapelites/tc-ds62.txt | 2494 -------------- ref_database/TC_634/tc-axCpxw-it.txt | 1128 ------ ref_database/TC_634/tc-ds634.txt | 3019 ----------------- ref_database/TC_634/tc-ds634a.txt | 3019 ----------------- ref_database/TC_634/tc-ig50NCKFMASTOCr.txt | 1269 ------- .../TC_634/tc-ns-dry-it-newformat.txt | 1048 ------ ref_database/TC_634/tc-ns-dry-it.txt | 1056 ------ ref_database/TC_634/tc-ns-wet-it.txt | 2118 ------------ .../igneous_set_full_descriptions_NewForm.txt | 1730 ++++++++++ ...tabasite_set_full_descriptions_NewForm.txt | 1486 ++++++++ ...tapelite_set_full_descriptions_NewForm.txt | 1609 +++++++++ ref_database/TC_ref_database/tc-ds62.txt | 1024 ++++++ ref_database/TC_ref_database/tc-ds633.txt | 1156 +++++++ ref_database/TC_ref_database/tc-ds634.txt | 1164 +++++++ 15 files changed, 8169 insertions(+), 15795 deletions(-) delete mode 100644 ref_database/TC_634/metapelites/metapelite_set_full_descriptions.txt delete mode 100644 ref_database/TC_634/metapelites/tc-ds62.txt delete mode 100644 ref_database/TC_634/tc-axCpxw-it.txt delete mode 100755 ref_database/TC_634/tc-ds634.txt delete mode 100644 ref_database/TC_634/tc-ds634a.txt delete mode 100755 ref_database/TC_634/tc-ig50NCKFMASTOCr.txt delete mode 100644 ref_database/TC_634/tc-ns-dry-it-newformat.txt delete mode 100644 ref_database/TC_634/tc-ns-dry-it.txt delete mode 100644 ref_database/TC_634/tc-ns-wet-it.txt create mode 100755 ref_database/TC_ref_database/igneous_set_full_descriptions_NewForm.txt create mode 100755 ref_database/TC_ref_database/metabasite_set_full_descriptions_NewForm.txt create mode 100755 ref_database/TC_ref_database/metapelite_set_full_descriptions_NewForm.txt create mode 100755 ref_database/TC_ref_database/tc-ds62.txt create mode 100755 ref_database/TC_ref_database/tc-ds633.txt create mode 100755 ref_database/TC_ref_database/tc-ds634.txt diff --git a/ref_database/TC_634/metapelites/metapelite_set_full_descriptions.txt b/ref_database/TC_634/metapelites/metapelite_set_full_descriptions.txt deleted file mode 100644 index 5cf8cbfe..00000000 --- a/ref_database/TC_634/metapelites/metapelite_set_full_descriptions.txt +++ /dev/null @@ -1,644 +0,0 @@ -# -================================================================= -The 'metapelite set' of x-eos in MnNCKFMASHTO - -checked and uploaded 23-01-2022 by ecrg - -Use with: -- tc-ds62.txt -- tc350 and above - -File history: -- First provided as tc-6axmn (Mainz website download, 2014). -- delG(tran) for mat end-member in muscovite was routinely -changed to 5.0 kJ from 6.5 kJ from around 2015; this change -is formalised here. -- Re-formatted for tc350 by ecrg 10-12-19: -- renamed ilm (FMMnTO) as ilmm for consistency -with metabasite models -- added ilm (FTO) -- hem and mt are now made by samecoding -- Cbar1 plag now called plc for consistency; rename via -samecoding for convenience - - 01-22: - added new feldspar x-eos pl4tr, or k4tr with - alternative compositional variables, from HGP 2021 - - -Please read the README file in this distribution before using -these a-x relations. - - -Solution phases: g liq plc pl4tr k4tr ksp ep ma mu bi opx sa cd st -chl ctd sp ilmm ilm mt1 - ================================================================= -# -# - ==================================================================== - Granitic 'metapelite' melt: NCKFMASH - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - E-m Formula Mixing sites - M* V molecular mixing - Mg4 Fe4 v2 H2 Si4O8 NaAlSi3O8 KAlSi3O8 CaAl2Si2O8 8/5*(Al2SiO5) Si2O8 - q4L Si4O8 1 0 1 0 0 0 0 0 - abL NaAlSi3O8 1 0 0 1 0 0 0 0 - kspL KAlSi3O8 1 0 0 0 1 0 0 0 - anL CaAl2Si2O8 1 0 0 0 0 1 0 0 - slL 8/5*(Al2SiO5) 1 0 0 0 0 0 1 0 - fo2L Mg4Si2O8 1 0 1 0 0 0 0 0 0 1 - fa2L Fe4Si2O8 0 1 1 0 0 0 0 0 0 1 - h2oL H2O 0 1 - *use 5-fold entropy of mixing from M site - - q -> Si4O8 / denom - fsp -> (NaAlSi3O8 + KAlSi3O8) / denom - na -> NaAlSi3O8 / (NaAlSi3O8 + KAlSi3O8) - an -> CaSiO3 / denom - ol -> Si2O8 / denom - x -> Fe/(Fe + Mg) - h2o -> H2O / denom - - where denom = Si4O8 + NaAlSi3O8 + KAlSi3O8 + CaAl2Si2O8 + 8/5*(Al2SiO5) + Si2O8 + H2O - - ==================================================================== -# - - starting guesses - q(L) = 0.18140 - fsp(L) = 0.34900 - na(L) = 0.20000 - an(L) = 0.010000 - ol(L) = 0.013730 - x(L) = 0.73330 - h2o(L) = 0.42760 - - site fractions - fac = 1 - h2o - pq = q - xab = fsp na - xksp = fsp (1 - na) - pan = an - psil = 1 - q - fsp - an - ol - h2o - pol = ol - xFe = x - xMg = 1 - x - ph2o = h2o - - proportions - q4L = q - abL = fsp na - kspL = fsp (1 - na) - anL = an - slL = 1 - q - fsp - an - ol - h2o - fo2L = ol (1 - x) - fa2L = ol x - h2oL = h2o - - ideal mixing activities - q4L = fac pq - abL = fac xab - kspL = fac xksp - anL = fac pan - slL = fac psil - fo2L = fac pol xMg^5 - fa2L = fac pol xFe^5 - h2oL = ph2o^2 - - non-ideality by symmetric formalism - W(q4L,abL) = 12 - 0.4 P - W(q4L,kspL) = -2 - 0.5 P - W(q4L,anL) = 5 - W(q4L,slL) = 12 - W(q4L,fo2L) = 12 - 0.4 P - W(q4L,fa2L) = 14 - W(q4L,h2oL) = 17 - 0.5 P - W(abL,kspL) = -6 + 3 P - W(abL,anL) = 0 - W(abL,slL) = 12 - W(abL,fo2L) = 10 - W(abL,fa2L) = 2 - W(abL,h2oL) = -1.5 - 0.3 P - W(kspL,anL) = 0 - 1 P - W(kspL,slL) = 12 - W(kspL,fo2L) = 12 - W(kspL,fa2L) = 12 - W(kspL,h2oL) = 9.5 - 0.3 P - W(anL,slL) = 0 - W(anL,fo2L) = 0 - W(anL,fa2L) = 0 - W(anL,h2oL) = 7.5 - 0.5 P - W(slL,fo2L) = 12 - W(slL,fa2L) = 12 - W(slL,h2oL) = 11 - W(fo2L,fa2L) = 18 - W(fo2L,h2oL) = 11 - 0.5 P - W(fa2L,h2oL) = 12 - - "make" end-members - q4L = 4 qL - slL = 8/5 silL - 23 (mod) - fo2L = 2 foL - 10 (mod) - fa2L = 2 faL - 9 - 1.3 P (mod) - -# - ================================================================= - ternary feldspar, “4TR” model, with plagioclase-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - ca -> xCaA - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl4tr) = 0.30000 - k(pl4tr) = 0.020000 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4 ca - xSiTB = 3/4 - 1/4 ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4) - an = 2xCaA xAlTB^(1/2) xSiTB^(1/2) - san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935 T - 0.04 P - W(ab,san) = 24.1 - 0.00957 T + 0.338 P - W(an,san) = 48.5 - 0.13 P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - ternary feldspar, “4TR” model, with K-feldspar-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - A TB* - Na Ca K Al Si - ab NaAlSi3O8 1 0 0 1 3 - san KAlSi3O8 0 0 1 1 3 - an CaAl2Si2O8 0 1 0 2 2 - *use 1/4 entropy of mixing from TB-sites - - na -> xNaA - ca -> xCaA - ------------------------------------------------- -# - - starting guesses - na(k4tr) = 0.40000 - ca(k4tr) = 0.0010000 - - site fractions - xNaA = na - xCaA = ca - xKA = 1 - na - ca - xAlTB = 1/4 + 1/4 ca - xSiTB = 3/4 - 1/4 ca - - proportions - ab = na - an = ca - san = 1 - na - ca - - ideal mixing activities - ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4) - an = 2xCaA xAlTB^(1/2) xSiTB^(1/2) - san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935 T - 0.04 P - W(ab,san) = 24.1 - 0.00957 T + 0.338 P - W(an,san) = 48.5 - 0.13 P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - - - -# - ================================================================= - ternary plagioclase (Cbar1 ASF): NCKAS - - REPLACED BY PL4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abh NaAlSi3O8 0 1 0 - anC CaAl2Si2O8 0 0 1 - - ca -> xCa - k -> xK - -------------------------------------------------- -# - - starting guesses - ca(plc) = 0.21972 - k(plc) = 0.026767 - - site fractions - x(K) = k - x(Na) = 1 - k - ca - x(Ca) = ca - - proportions - abh = 1 - k - ca - anC = ca - san = k - - ideal mixing activities - abh = x(Na) - anC = x(Ca) - san = x(K) - - non-ideality by van laar - W(abh,anC) = 3.1 - W(abh,san) = 25.1 - 0.0108 T + 0.338 P - W(anC,san) = 40 - - v(abh) = 0.643 - v(anC) = 1 - v(san) = 1 - - "make" end-members - anC = e-an + 7.03 - 0.00466 T (tran) - -# - ================================================================= - ternary ksp (Cbar1 ASF): NCKAS - - REPLACED BY K4TR - - Holland, TJB & Powell, R (2003) Activity-composition relations for phases in - petrological calculations: an asymmetric multicomponent formulation. Contributions - to Mineralogy and Petrology, 145, 492-501. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing site - K Na Ca - san KAlSi3O8 1 0 0 - abh NaAlSi3O8 0 1 0 - anC CaAl2Si2O8 0 0 1 - - na -> xNa - ca -> xCa - -------------------------------------------------- -# - - starting guesses - na(ksp) = 0.20000 - ca(ksp) = 0.010000 - - site fractions - xK = 1 - ca - na - xNa = na - xCa = ca - - proportions - san = 1 - ca - na - abh = na - anC = ca - - ideal mixing activities - san = xK - abh = xNa - anC = xCa - - non-ideality by van laar - W(san,abh) = 25.1 - 0.0108 T + 0.338 P - W(san,anC) = 40 - W(abh,anC) = 3.1 - - v(san) = 1 - v(abh) = 0.643 - v(anC) = 1 - - "make" end-members - anC = e-an + 7.03 - 0.00466 T (tran) - -# - ==================================================================== - biotite: KFMMnASHTO - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - coded by axe attack on 05 March 2011 - - E-m Formula Mixing sites - M3 M12 T V - Mg Mn Fe Fe3 Ti Al Mg Mn Fe Si Al OH O - phl KMg3AlSi3O10(OH)2 1 0 0 0 0 0 2 0 0 1 1 2 0 - annm KFe3AlSi3O10(OH)2 0 0 1 0 0 0 0 0 2 1 1 2 0 - obi KMg2Fe1AlSi3O10(OH)2 0 0 1 0 0 0 2 0 0 1 1 2 0 - ordered intermediate - east KMg2Al3Si2O10(OH)2 0 0 0 0 0 1 2 0 0 0 2 2 0 - tbi KMg2AlSi3TiO12 0 0 0 0 1 0 2 0 0 1 1 0 2 - fbi KMg2Al2FeSi2O10(OH)2 0 0 0 1 0 0 2 0 0 0 2 2 0 - mmbi KMn3AlSi3O10(OH)2 0 1 0 0 0 0 0 2 0 1 1 2 0 - - x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) - m -> xMnM3 = xMnM12 (equidistribution) - y -> xAlM3 - f -> xFe3M3 - t -> xTiM3 - Q -> 3 (x - xFeM12) - order variable - ------------------------------------------------- -# - - starting guesses - x(bi) = 0.78741 - m(bi) = 0.0010000 - y(bi) = 0.23447 - f(bi) = 0.010000 - t(bi) = 0.010000 - Q(bi) = 0.054865 order variable - - site fractions - xMgM3 = 1 - f - m - t - x - y - 2/3 Q + f x + 3m x + t x + x y - xMnM3 = m - xFeM3 = x + 2/3 Q + (-f) x + (-3m) x + (-t) x + (-x) y - xFe3M3 = f - xTiM3 = t - xAlM3 = y - xMgM12 = 1 + 1/3 Q - m - x - xMnM12 = m - xFeM12 = -1/3 Q + x - xSiT = 1/2 - 1/2 f - 1/2 y - xAlT = 1/2 + 1/2 f + 1/2 y - xOHV = 1 - t - xOV = t - - proportions - phl = 1 - f - m - t - x - y - 2/3 Q + f x + 3m x + t x + x y - annm = -1/3 Q + x - obi = Q + (-f) x + (-3m) x + (-t) x + (-x) y - east = y - tbi = t - fbi = f - mmbi = m - - ideal mixing activities - phl = 4xMgM3 xMgM12^2 xSiT xAlT xOHV^2 - annm = 4xFeM3 xFeM12^2 xSiT xAlT xOHV^2 - obi = 4xFeM3 xMgM12^2 xSiT xAlT xOHV^2 - east = xAlM3 xMgM12^2 xAlT^2 xOHV^2 - tbi = 4xTiM3 xMgM12^2 xSiT xAlT xOV^2 - fbi = xFe3M3 xMgM12^2 xAlT^2 xOHV^2 - mmbi = 4xMnM3 xMnM12^2 xSiT xAlT xOHV^2 - - non-ideality by symmetric formalism - W(phl,annm) = 12 - W(phl,obi) = 4 - W(phl,east) = 10 - W(phl,tbi) = 30 - W(phl,fbi) = 8 - W(phl,mmbi) = 9 - W(annm,obi) = 8 - W(annm,east) = 15 - W(annm,tbi) = 32 - W(annm,fbi) = 13.6 - W(annm,mmbi) = 6.3 - W(obi,east) = 7 - W(obi,tbi) = 24 - W(obi,fbi) = 5.6 - W(obi,mmbi) = 8.1 - W(east,tbi) = 40 - W(east,fbi) = 1 - W(east,mmbi) = 13 - W(tbi,fbi) = 40 - W(tbi,mmbi) = 30 - W(fbi,mmbi) = 11.6 - - "make" end-members - annm = ann - 3 (mod) - obi = 1/3 ann + 2/3 phl - 3 (od) - tbi = phl - br + ru + 55 (make) - fbi = east - 1/2 gr + 1/2 andr - 3 (make) - mmbi = mnbi - 7.89 (rcal) - -# - ================================================================= - Cordierite: MnFMASH - - Mn-free core model: - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - Addition of Mn: - White, RW, Powell, R & Johnson, TE (2014). The effect of Mn - on mineral stability in metapelites revisited: new a-x - relations for manganese-bearing minerals. - Journal of Metamorphic Geology, 32, 809-828. - - coded by axe attack on 11 October 2011 - - E-m Formula Mixing sites - X H - Fe Mg Mn H2O v - crd Mg2Al4Si5O18 0 2 0 0 1 - fcrd Fe2Al4Si5O18 2 0 0 0 1 - hcrd Mg2Al4Si5O17(OH)2 0 2 0 1 0 - mncd Mg2Al4Si5O18 0 0 2 0 1 - - x -> xFeX/(xFeX + xMgX) - m -> xMnX - h -> xH2OH - ------------------------------------------------- -# - - starting guesses - x(cd) = 0.64584 - m(cd) = 0.0010000 - h(cd) = 0.41634 - - site fractions - xFeX = x + (-m) x - xMgX = 1 - m - x + m x - xMnX = m - xH2OH = h - xvH = 1 - h - - proportions - crd = 1 - h - m - x + m x - fcrd = x + (-m) x - hcrd = h - mncd = m - - ideal mixing activities - crd = xMgX^2 xvH - fcrd = xFeX^2 xvH - hcrd = xMgX^2 xH2OH - mncd = xMnX^2 xvH - - non-ideality by symmetric formalism - W(crd,fcrd) = 8 - W(crd,hcrd) = 0 - W(crd,mncd) = 6 - W(fcrd,hcrd) = 9 - W(fcrd,mncd) = 4 - W(hcrd,mncd) = 6 - - "make" end-members - mncd = e-mncrd - 4.21 (rcal) - -# - ================================================================= - Ilmenite: FTO - - White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and - Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: - mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. - Journal of Metamorphic Geology, 18, 497-511. - - E-m Formula Mixing sites - A B -Fe2 Ti Fe3 Fe2 Ti Fe3 - oilm FeTiO3 1 0 0 0 1 0 - ordered ilm - dilm FeTiO3 1/2 1/2 0 1/2 1/2 0 - disordered ilm - dhem Fe2O3 0 0 1 0 0 1 - disordered hem - - x(ilm) = 1 - xFe3A - Q(ilm) = x(Fe2,A) - x(Fe2,B) - order variable - NOTE: Q(ilm) must have a range of -x to +x - -------------------------------------------------- -# - - starting guesses - x(ilm) = 0.80000 - Q(ilm) = 0.55000 range -0.99 <> 0.99 order variable - - site fractions - xFe2A = 1/2 x + 1/2 Q - xTiA = 1/2 x - 1/2 Q - xFe3A = 1 - x - xFe2B = 1/2 x - 1/2 Q - xTiB = 1/2 x + 1/2 Q - xFe3B = 1 - x - - proportions - oilm = Q - dilm = x - Q - dhem = 1 - x - - ideal mixing activities - oilm = xFe2A xTiB - dilm = 4xFe2A^(1/2) xTiA^(1/2) xFe2B^(1/2) xTiB^(1/2) - dhem = xFe3A xFe3B - - non-ideality by symmetric formalism - W(oilm,dilm) = 15.6 - W(oilm,dhem) = 26.6 - W(dilm,dhem) = 11 - - "make" end-members - oilm = d-ilm - 13.6075 + 0.009426 T (od) - dilm = d-ilm + 1.9928 - 0.0021 T (od) - dhem = d-hem - -# - ============================================================= - Magnetite: FTO - - Alternative magnetite: use for SUBSOLIDUS equilibria only! - (greenschist->amphibolite grade) - - White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and - Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: - mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. - Journal of Metamorphic Geology, 18, 497-511. - - E-m Formula "Mixing sites" (not true sites) - T M - Fe Fe3 Fe Fe3 Ti - imt Fe3O4 0 1 1 1 0 - dmt Fe3O4 1/3 2/3 2/3 4/3 0 - usp Fe2TiO4 1 0 1 0 1 - - x -> 1/2 (1 - xTiM) - Q -> 1 - xFeT - ============================================================= -# - - starting guesses - x(mt) = 0.75304 - Q(mt) = 0.86141 order variable - - site fractions - xTiM = 1/2 - 1/2 x - xFe3M = x - 1/2 Q - xFeM = 1/2 - 1/2 x + 1/2 Q - xFe3T = Q - xFeT = 1 - Q - - proportions - imt = -2x + 3Q - dmt = 3x - 3Q - usp = 1 - x - - ideal mixing activities - imt = 4xFe3M xFeM xFe3T - dmt = 27/4 xFe3M^(4/3) xFeM^(2/3) xFe3T^(2/3) xFeT^(1/3) - usp = 4xTiM xFeM xFeT - - non-ideality by symmetric formalism - W(imt,dmt) = 2.4 - W(imt,usp) = 1 - W(dmt,usp) = -5 - - "make" end-members - imt = d-mt - 1.8595 + 0.003166 T (od) - dmt = d-mt + 1.3305 - 0.001184 T (od) - diff --git a/ref_database/TC_634/metapelites/tc-ds62.txt b/ref_database/TC_634/metapelites/tc-ds62.txt deleted file mode 100644 index 46263a67..00000000 --- a/ref_database/TC_634/metapelites/tc-ds62.txt +++ /dev/null @@ -1,2494 +0,0 @@ - 256 don't fiddle with the numbers: you'll BREAK the dataset... - -5 - fo 2 5 2.0000 1 1.0000 10 4.0000 0 - -2172.59 0.09510 4.3660 - 0.2333 0.000001494 -603.8 -1.8697 - 0.0000285 1285.00 3.84 -0.00300 0 - fa 2 4 2.0000 1 1.0000 10 4.0000 0 - -1477.72 0.15100 4.6310 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000282 1256.00 4.68 -0.00370 0 - teph 2 6 2.0000 1 1.0000 10 4.0000 0 - -1733.97 0.15590 4.8990 - 0.2196 0.000000000 -1292.7 -1.3083 - 0.0000286 1256.00 4.68 -0.00370 0 - lrn 2 7 2.0000 1 1.0000 10 4.0000 0 - -2306.92 0.12760 5.1600 - 0.2475 -0.000003206 0.0 -2.0519 - 0.0000290 985.00 4.07 -0.00410 1 1710 0.01003 0.0500 - mont 1 7 1.0000 5 1.0000 1 1.0000 10 4.0000 0 - -2251.26 0.10950 5.1480 - 0.2507 -0.000010433 -797.2 -1.9961 - 0.0000287 1134.00 3.87 -0.00340 0 - chum 8 5 9.0000 1 4.0000 10 18.0000 11 2.0000 0 - -9613.54 0.44050 19.8010 - 1.0710 -0.000016533 -7899.6 -7.3739 - 0.0000320 1199.00 4.58 -0.00380 0 - chdr 5 5 5.0000 1 2.0000 10 10.0000 11 2.0000 0 - -5254.89 0.26000 11.0840 - 0.6250 -0.000001088 -2259.9 -4.9107 - 0.0000182 1161.00 4.80 -0.00410 0 - mwd 2 5 2.0000 1 1.0000 10 4.0000 0 - -2138.52 0.09390 4.0510 - 0.2087 0.000003942 -1709.5 -1.3028 - 0.0000237 1726.00 3.84 -0.00220 0 - fwd 2 4 2.0000 1 1.0000 10 4.0000 0 - -1467.90 0.14600 4.3210 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000273 1690.00 4.35 -0.00260 0 - mrw 2 5 2.0000 1 1.0000 10 4.0000 0 - -2127.68 0.09000 3.9490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1781.00 4.35 -0.00240 0 - frw 2 4 2.0000 1 1.0000 10 4.0000 0 - -1471.76 0.14000 4.2030 - 0.1668 0.000042610 -1705.4 -0.5414 - 0.0000222 1977.00 4.92 -0.00250 0 - mpv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1443.03 0.06260 2.4450 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2510.00 4.14 -0.00160 0 - fpv 1 4 1.0000 1 1.0000 10 3.0000 0 - -1084.64 0.09100 2.5480 - 0.1332 0.000010830 -3661.4 -0.3147 - 0.0000187 2810.00 4.14 -0.00160 0 - apv 2 3 2.0000 10 3.0000 0 - -1646.63 0.05180 2.5400 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2030.00 4.00 -0.00200 0 - cpv 1 7 1.0000 1 1.0000 10 3.0000 0 - -1541.73 0.07350 2.7450 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000187 2360.00 3.90 -0.00160 0 - mak 1 5 1.0000 1 1.0000 10 3.0000 0 - -1490.87 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - fak 1 4 1.0000 1 1.0000 10 3.0000 0 - -1142.14 0.09150 2.7600 - 0.1003 0.000013328 -4364.9 0.4198 - 0.0000212 2180.00 4.55 -0.00220 0 - maj 3 5 4.0000 1 4.0000 10 12.0000 0 - -6050.40 0.25520 11.4570 - 0.7136 -0.000000997 -1158.2 -6.6223 - 0.0000183 1600.00 4.56 -0.00280 0 - py 3 5 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6281.96 0.26950 11.3130 - 0.6335 0.000000000 -5196.1 -4.3152 - 0.0000237 1743.00 4.05 -0.00230 0 - alm 3 4 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5260.70 0.34200 11.5250 - 0.6773 0.000000000 -3772.7 -5.0440 - 0.0000212 1900.00 2.98 -0.00160 0 - spss 3 6 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5693.49 0.33530 11.7920 - 0.6469 0.000000000 -4525.8 -4.4528 - 0.0000227 1740.00 6.68 -0.00380 0 - gr 3 7 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6643.01 0.25500 12.5350 - 0.6260 0.000000000 -5779.2 -4.0029 - 0.0000220 1720.00 5.53 -0.00320 0 - andr 3 7 3.0000 4 2.0000 1 3.0000 10 12.0000 0 - -5769.10 0.31640 13.2040 - 0.6386 0.000000000 -4955.1 -3.9892 - 0.0000286 1588.00 5.68 -0.00360 0 - knor 3 5 3.0000 19 2.0000 1 3.0000 10 12.0000 0 - -5687.71 0.31700 11.7380 - 0.6130 0.000003606 -4178.0 -3.7294 - 0.0000237 1743.00 4.05 -0.00230 0 - osma 2 9 1.0000 5 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14896.31 0.75500 37.8930 - 1.5407 -0.000011359 -10339.0 -11.6990 - 0.0000047 1290.00 4.10 -0.00310 0 - osmm 3 9 1.0000 5 3.0000 3 3.0000 1 11.0000 10 30.0000 0 - -14786.74 0.74000 38.4400 - 1.5255 -0.000010267 -10538.0 -11.3370 - 0.0000047 1290.00 4.10 -0.00310 0 - osfa 1 9 1.0000 4 2.0000 3 5.0000 1 10.0000 10 30.0000 0 - -14215.49 0.78000 38.4500 - 1.5586 -0.000011359 -9476.5 -11.8450 - 0.0000049 1290.00 4.10 -0.00310 0 - vsv 1 7 19.0000 5 2.0000 3 11.0000 1 18.0000 10 78.0000 11 9.0000 0 - -42345.82 1.89000 85.2000 - 4.4880 -0.000057952 -22269.3 -33.4780 - 0.0000275 1255.00 4.80 -0.00380 0 - and 1 3 2.0000 1 1.0000 10 5.0000 0 - -2588.67 0.09270 5.1530 - 0.2773 -0.000006588 -1914.1 -2.2656 - 0.0000181 1442.00 6.89 -0.00480 0 - ky 1 3 2.0000 1 1.0000 10 5.0000 0 - -2592.97 0.08350 4.4140 - 0.2794 -0.000007124 -2055.6 -2.2894 - 0.0000192 1601.00 4.05 -0.00250 0 - sill 1 3 2.0000 1 1.0000 10 5.0000 0 - -2585.79 0.09540 4.9860 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000112 1640.00 5.06 -0.00310 2 4.75 0.0100 4.75 0.0100 1 0.25 - smul 1 3 2.0000 1 1.0000 10 5.0000 0 - -2569.21 0.10150 4.9870 - 0.2802 -0.000006900 -1375.7 -2.3994 - 0.0000136 1740.00 4.00 -0.00230 0 - amul 2 3 2.5000 1 0.5000 10 4.7500 0 - -2485.53 0.11300 5.0830 - 0.2448 0.000000968 -2533.3 -1.6416 - 0.0000136 1740.00 4.00 -0.00230 0 - tpz 1 3 2.0000 1 1.0000 10 6.0000 11 2.0000 0 - -2900.71 0.10050 5.3390 - 0.3877 -0.000007120 -857.2 -3.7442 - 0.0000157 1315.00 4.06 -0.00310 0 - mst 4 5 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -25123.74 0.91000 44.2600 - 2.8205 -0.000059366 -13774.0 -24.1260 - 0.0000181 1684.00 4.05 -0.00240 0 - fst 4 4 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -23754.63 1.01000 44.8800 - 2.8800 -0.000056595 -10642.0 -25.3730 - 0.0000183 1800.00 4.76 -0.00260 0 - mnst 4 6 4.0000 3 18.0000 1 7.5000 10 48.0000 11 4.0000 0 - -24245.85 1.03400 45.4600 - 2.8733 -0.000089064 -12688.0 -24.7490 - 0.0000209 1800.00 4.76 -0.00260 0 - mctd 1 5 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3549.25 0.14600 6.8750 - 0.4174 -0.000003771 -2920.6 -3.4178 - 0.0000263 1456.00 4.06 -0.00280 0 - fctd 1 4 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3208.29 0.16700 6.9800 - 0.4161 -0.000003477 -2835.9 -3.3603 - 0.0000280 1456.00 4.06 -0.00280 0 - mnctd 1 6 1.0000 3 2.0000 1 1.0000 10 7.0000 11 2.0000 0 - -3336.15 0.16600 7.1750 - 0.4644 -0.000012654 -1147.2 -4.3410 - 0.0000260 1456.00 4.06 -0.00280 0 - merw 1 7 3.0000 5 1.0000 1 2.0000 10 8.0000 0 - -4545.70 0.25310 9.8470 - 0.4175 0.000008117 -2923.0 -2.3203 - 0.0000319 1200.00 4.07 -0.00340 0 - spu 5 7 5.0000 1 2.0000 12 1.0000 10 11.0000 0 - -5846.72 0.33200 14.6970 - 0.6141 -0.000003508 -2493.1 -4.1680 - 0.0000340 950.00 4.09 -0.00430 0 - zo 1 7 2.0000 3 3.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6896.29 0.29800 13.5750 - 0.6620 0.000010416 -6006.4 -4.2607 - 0.0000312 1044.00 4.00 -0.00380 0 - cz 1 7 2.0000 3 3.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6895.54 0.30100 13.6300 - 0.6309 0.000013693 -6645.8 -3.7311 - 0.0000233 1197.00 4.07 -0.00340 0 - ep 2 7 2.0000 3 2.0000 4 1.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6473.83 0.31500 13.9200 - 0.6133 0.000022070 -7160.0 -2.9877 - 0.0000234 1340.00 4.00 -0.00300 0 - fep 2 7 2.0000 3 1.0000 4 2.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6028.59 0.32900 14.2100 - 0.5847 0.000030447 -7674.2 -2.2443 - 0.0000231 1513.00 4.00 -0.00260 0 - pmt 2 7 2.0000 3 2.0000 6 1.0000 1 3.0000 10 13.0000 11 1.0000 0 - -6543.03 0.34000 13.8200 - 0.5698 0.000027790 -5442.9 -2.8126 - 0.0000238 1197.00 4.07 -0.00340 0 - law 1 7 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4868.63 0.22900 10.1320 - 0.6878 0.000001566 375.9 -7.1792 - 0.0000265 1229.00 5.45 -0.00440 0 - mpm 4 7 4.0000 3 5.0000 5 1.0000 1 6.0000 10 28.0000 11 7.0000 0 - -14386.91 0.62900 29.5500 - 1.7208 -0.000024928 -5998.7 -14.6203 - 0.0000248 1615.00 4.05 -0.00250 0 - fpm 4 7 4.0000 3 5.0000 4 1.0000 1 6.0000 10 28.0000 11 7.0000 0 - -14034.04 0.65700 29.6800 - 1.7372 -0.000024582 -5161.1 -14.9630 - 0.0000249 1615.00 4.05 -0.00250 0 - jgd 4 7 4.0000 4 6.0000 1 6.0000 10 28.0000 11 7.0000 0 - -11808.96 0.83000 31.0800 - 1.7954 -0.000037986 -4455.7 -14.8880 - 0.0000249 1615.00 4.05 -0.00250 0 - geh 1 7 2.0000 3 2.0000 1 1.0000 10 7.0000 0 - -3992.24 0.19850 9.0240 - 0.4057 -0.000007099 -1188.3 -3.1744 - 0.0000223 1080.00 4.08 -0.00380 2 7.51 0.0900 7.50 0.0900 1 0.80 - ak 1 7 2.0000 5 1.0000 1 2.0000 10 7.0000 0 - -3865.62 0.21250 9.2540 - 0.3854 0.000003209 -247.5 -2.8899 - 0.0000257 1420.00 4.06 -0.00290 0 - rnk 3 7 3.0000 1 2.0000 10 7.0000 0 - -3943.82 0.21000 9.6510 - 0.3723 -0.000002893 -2462.4 -2.1813 - 0.0000328 950.00 4.09 -0.00430 0 - ty 5 7 5.0000 1 2.0000 12 2.0000 10 13.0000 0 - 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-2601.66 0.12400 5.5650 - 0.2279 0.000002924 -3539.5 -0.8943 - 0.0000158 1017.00 9.85 -0.00970 1 485 0.00040 0.0050 - cstn 1 7 1.0000 1 2.0000 10 5.0000 0 - -2496.35 0.09950 4.8180 - 0.2056 0.000006034 -5517.7 -0.3526 - 0.0000158 1782.00 4.00 -0.00220 0 - zrc 2 16 1.0000 1 1.0000 10 4.0000 0 - -2035.07 0.08303 3.9260 - 0.2320 -0.000014405 0.0 -2.2382 - 0.0000125 2301.00 4.04 -0.00180 0 - en 1 5 2.0000 1 2.0000 10 6.0000 0 - -3090.22 0.13250 6.2620 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000227 1059.00 8.65 -0.00820 0 - pren 1 5 2.0000 1 2.0000 10 6.0000 0 - -3084.56 0.13700 6.4760 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000230 1059.00 8.65 -0.00820 0 - cen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3091.11 0.13200 6.2640 - 0.3060 -0.000003793 -3041.7 -1.8521 - 0.0000211 1059.00 8.65 -0.00820 0 - hen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3082.73 0.13170 6.0990 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000226 1500.00 5.50 -0.00360 0 - fs 2 4 2.0000 1 2.0000 10 6.0000 0 - -2388.71 0.18990 6.5920 - 0.3987 -0.000006579 1290.1 -4.0580 - 0.0000326 1010.00 4.08 -0.00400 0 - mgts 1 5 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3196.67 0.13100 6.0500 - 0.3714 -0.000004082 -398.4 -3.5471 - 0.0000217 1028.00 8.55 -0.00830 0 - di 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3201.85 0.14290 6.6190 - 0.3145 0.000000041 -2745.9 -2.0201 - 0.0000273 1192.00 5.19 -0.00440 0 - hed 2 7 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2842.06 0.17500 6.7950 - 0.3402 0.000000812 -1047.8 -2.6467 - 0.0000238 1192.00 3.97 -0.00330 0 - jd 1 8 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3025.27 0.13350 6.0400 - 0.3194 0.000003616 -1173.9 -2.4695 - 0.0000210 1281.00 3.81 -0.00300 0 - acm 1 8 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2583.43 0.17060 6.4590 - 0.3071 0.000016758 -1685.5 -2.1258 - 0.0000211 1060.00 4.08 -0.00380 0 - kos 1 8 1.0000 19 1.0000 1 2.0000 10 6.0000 0 - -2746.84 0.14965 6.3090 - 0.3092 0.000005419 -664.6 -2.1766 - 0.0000194 1308.00 3.00 -0.00230 0 - cats 1 7 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3310.11 0.13500 6.3560 - 0.3476 -0.000006974 -1781.6 -2.7575 - 0.0000208 1192.00 5.19 -0.00440 2 3.80 0.0100 3.80 0.0100 1 0.25 - caes 1 7 0.5000 3 1.0000 1 2.0000 10 6.0000 0 - -3002.02 0.12700 6.0500 - 0.3620 -0.000016944 -175.9 -3.5657 - 0.0000231 1192.00 5.19 -0.00440 0 - rhod 1 6 1.0000 1 1.0000 10 3.0000 0 - -1322.38 0.10050 3.4940 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000281 840.00 4.00 -0.00480 0 - pxmn 1 6 1.0000 1 1.0000 10 3.0000 0 - -1323.16 0.09930 3.4720 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000280 840.00 4.00 -0.00480 0 - wo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1633.77 0.08250 3.9930 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000254 795.00 4.10 -0.00520 0 - pswo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1627.96 0.08780 4.0080 - 0.1578 0.000000000 -967.3 -1.0754 - 0.0000285 1100.00 4.08 -0.00370 0 - wal 1 7 1.0000 1 1.0000 10 3.0000 0 - -1625.90 0.08350 3.7633 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000254 795.00 4.10 -0.00520 0 - tr 2 7 2.0000 5 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12304.87 0.55300 27.2700 - 1.2602 0.000003830 -11455.0 -8.2376 - 0.0000261 762.00 4.10 -0.00540 0 - fact 5 7 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10504.12 0.71000 28.4200 - 1.2900 0.000029992 -8447.5 -8.9470 - 0.0000288 760.00 4.10 -0.00540 0 - ts 2 7 2.0000 5 3.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12555.27 0.53300 26.8000 - 1.2448 0.000024348 -11965.0 -8.1121 - 0.0000266 760.00 4.10 -0.00540 0 - parg 4 8 1.0000 7 2.0000 5 4.0000 3 3.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12664.73 0.63500 27.1900 - 1.2802 0.000022997 -12359.5 -8.0658 - 0.0000280 912.00 4.09 -0.00450 0 - gl 2 8 2.0000 5 3.0000 3 2.0000 1 8.0000 10 24.0000 11 2.0000 0 - -11960.24 0.53000 25.9800 - 1.7175 -0.000121070 7075.0 -19.2720 - 0.0000149 883.00 4.09 -0.00460 0 - fgl 3 8 2.0000 3 2.0000 4 3.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10880.21 0.62400 26.5900 - 1.7629 -0.000118992 9423.7 -20.2071 - 0.0000183 890.00 4.09 -0.00460 0 - rieb 2 8 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10024.78 0.69500 27.4900 - 1.7873 -0.000124882 9627.1 -20.2755 - 0.0000181 890.00 4.09 -0.00460 0 - anth 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12066.84 0.53700 26.5400 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - fanth 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9624.52 0.72500 27.8700 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 700.00 4.11 -0.00590 0 - cumm 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12064.69 0.53800 26.3300 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - grun 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9607.15 0.73500 27.8400 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 648.00 4.12 -0.00640 0 - ged 5 5 5.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12329.14 0.51700 25.5480 - 1.3077 0.000023642 -9307.4 -9.7990 - 0.0000241 770.00 4.10 -0.00530 0 - spr4 4 5 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -11022.02 0.42550 19.9000 - 1.1331 -0.000007596 -8816.6 -8.1806 - 0.0000205 2500.00 4.04 -0.00160 0 - spr5 4 5 3.0000 3 10.0000 1 1.0000 10 20.0000 0 - -11135.57 0.41950 19.7500 - 1.1034 0.000001015 -10957.0 -7.4092 - 0.0000206 2500.00 4.04 -0.00160 0 - fspr 4 4 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -9659.53 0.48500 19.9230 - 1.1329 -0.000007348 -10420.2 -7.0366 - 0.0000196 2500.00 4.04 -0.00170 0 - mcar 1 5 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4771.05 0.22150 10.5900 - 0.6830 -0.000014054 291.0 -6.9764 - 0.0000243 525.00 4.14 -0.00790 0 - fcar 1 4 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4411.44 0.25110 10.6950 - 0.6866 -0.000012415 186.0 -6.8840 - 0.0000221 525.00 4.14 -0.00790 0 - deer 12 4 18.0000 1 12.0000 10 50.0000 11 10.0000 0 - -18341.40 1.65000 55.7400 - 3.1644 -0.000027883 -5039.1 -26.7210 - 0.0000275 630.00 4.12 -0.00650 0 - mu 2 9 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5976.51 0.29200 14.0830 - 0.7564 -0.000019840 -2170.0 -6.9792 - 0.0000307 490.00 4.15 -0.00850 0 - cel 1 9 1.0000 5 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5834.84 0.29000 13.9570 - 0.7412 -0.000018748 -2368.8 -6.6169 - 0.0000307 700.00 4.11 -0.00590 0 - fcel 1 9 1.0000 4 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5468.49 0.33000 14.0700 - 0.7563 -0.000019147 -1586.1 -6.9287 - 0.0000318 700.00 4.11 -0.00590 0 - pa 1 8 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5942.84 0.27700 13.2110 - 0.8030 -0.000031580 217.0 -8.1510 - 0.0000370 515.00 6.51 -0.01260 0 - ma 1 7 1.0000 3 4.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6242.07 0.26500 12.9640 - 0.7444 -0.000016800 -2074.4 -6.7832 - 0.0000233 1000.00 4.08 -0.00410 0 - phl 2 9 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6214.88 0.32600 14.9640 - 0.7703 -0.000036939 -2328.9 -6.5316 - 0.0000380 513.00 7.33 -0.01430 0 - ann 3 9 1.0000 4 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5143.72 0.42000 15.4320 - 0.8157 -0.000034861 19.8 -7.4667 - 0.0000380 513.00 7.33 -0.01430 0 - mnbi 2 9 1.0000 6 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5477.52 0.43300 15.2640 - 0.8099 -0.000059213 -1514.4 -6.9987 - 0.0000380 530.00 7.33 -0.01430 0 - east 2 9 1.0000 5 2.0000 3 3.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6330.38 0.31800 14.7380 - 0.7855 -0.000038031 -2130.3 -6.8937 - 0.0000380 530.00 7.33 -0.01430 0 - naph 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6172.01 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - clin 2 5 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8909.16 0.43700 21.1400 - 1.1708 -0.000001508 -3825.8 -10.3150 - 0.0000204 870.00 4.09 -0.00470 0 - ames 2 5 4.0000 3 4.0000 1 2.0000 10 18.0000 11 8.0000 0 - -9040.46 0.41200 20.7100 - 1.1860 -0.000002599 -3627.2 -10.6770 - 0.0000200 870.00 4.09 -0.00470 0 - afchl 2 5 6.0000 1 4.0000 10 18.0000 11 8.0000 0 - -8727.86 0.43900 21.5700 - 1.1550 -0.000000417 -4024.4 -9.9529 - 0.0000204 870.00 4.09 -0.00470 0 - daph 3 4 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7116.91 0.58400 21.6200 - 1.1920 -0.000005940 -4826.4 -9.7683 - 0.0000227 870.00 4.09 -0.00470 0 - mnchl 2 6 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7702.32 0.59500 22.5900 - 1.1365 -0.000005243 -5548.1 -8.9115 - 0.0000223 870.00 4.09 -0.00470 0 - sud 2 5 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8626.54 0.39500 20.3000 - 1.4361 -0.000048749 -2748.5 -13.7640 - 0.0000199 870.00 4.09 -0.00470 0 - fsud 2 4 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7899.85 0.45600 20.4000 - 1.4663 -0.000047365 -1182.8 -14.3880 - 0.0000208 870.00 4.09 -0.00470 0 - prl 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5640.61 0.23900 12.8040 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - ta 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5897.17 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4798.54 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6001.29 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01440 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.78 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4819.31 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5866.00 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4122.00 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00640 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.17 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00370 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.64 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00370 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4361.00 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00640 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4369.19 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00450 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.62 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00630 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12551.07 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01430 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14288.38 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01430 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71404.69 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00940 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.48 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01090 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.48 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01090 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.35 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.70 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.69 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00480 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.64 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00470 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4271.89 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00440 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3791.96 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00220 0 - q 1 1 1.0000 10 2.0000 0 - -910.72 0.04143 2.2690 - 0.0929 -0.000000642 -714.9 -0.7161 - 0.0000000 730.00 6.00 -0.00820 1 847 0.00495 0.1188 - trd 1 1 1.0000 10 2.0000 0 - -907.11 0.04410 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02910 0 - crst 1 1 1.0000 10 2.0000 0 - -904.27 0.05086 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02720 0 - coe 1 1 1.0000 10 2.0000 0 - -907.00 0.03960 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00430 0 - stv 1 1 1.0000 10 2.0000 0 - -876.39 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00150 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.56 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00890 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2091.72 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00890 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.01 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00890 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13405.53 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00890 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2122.96 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00390 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.27 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01270 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.82 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000181 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.45 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00480 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.70 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00480 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10545.22 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.76 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00480 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.22 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01040 0 - lime 1 7 1.0000 10 1.0000 0 - -634.53 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00340 0 - ru 1 2 1.0000 10 2.0000 0 - -944.36 0.05050 1.8820 - 0.0904 0.000002900 0.0 -0.6238 - 0.0000224 2220.00 4.24 -0.00190 0 - per 1 5 1.0000 10 1.0000 0 - -601.53 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00240 0 - fper 1 4 1.0000 10 1.0000 0 - -259.87 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00320 0 - mang 1 6 1.0000 10 1.0000 0 - -385.55 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00270 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.27 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00170 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1474.44 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - hem 2 4 2.0000 10 3.0000 0 - -825.61 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00180 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1137.32 0.08300 2.9090 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2380.00 4.00 -0.00170 0 - bix 2 6 2.0000 10 3.0000 0 - -959.00 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00180 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.47 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00200 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.95 0.10550 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00490 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.96 0.07360 3.0860 - 0.1510 0.000000000 -1890.4 -0.6522 - 0.0000215 1700.00 8.30 -0.00490 0 - ilm 1 4 1.0000 2 1.0000 10 3.0000 0 - -1230.45 0.10950 3.1690 - 0.1389 0.000005081 -1288.8 -0.4637 - 0.0000240 1700.00 8.30 -0.00490 1 1900 0.01200 0.0200 - bdy 1 16 1.0000 10 2.0000 0 - -1100.34 0.05040 2.1150 - 0.1035 -0.000004547 -416.2 -0.7136 - 0.0000200 953.00 3.88 -0.00410 0 - ten 1 18 1.0000 10 1.0000 0 - -156.10 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00200 0 - cup 1 18 2.0000 10 1.0000 0 - -170.60 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00430 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2301.19 0.08200 3.9780 - 0.2229 0.000006127 -1686.0 -1.5510 - 0.0000193 1922.00 4.04 -0.00210 2 8.00 0.0000 1.20 0.0000 2 0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1953.03 0.11390 4.0750 - 0.2167 0.000005868 -2430.2 -1.1783 - 0.0000206 1922.00 4.04 -0.00210 2 18.30 0.0000 13.60 0.0000 2 1.00 - mt 2 4 3.0000 10 4.0000 0 - -1114.50 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00220 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.29 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00220 1 665 0.01700 0.0000 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1491.12 0.18000 4.6820 - -0.1026 0.000142520 -9144.5 5.2707 - 0.0000386 1857.00 4.05 -0.00220 0 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1762.60 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000180 1922.00 4.04 -0.00210 2 8.00 0.0000 1.20 0.0000 2 0.50 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.56 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01550 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.84 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00180 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.77 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00160 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.76 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00550 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.65 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00960 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.92 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00530 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.22 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00340 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.28 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00410 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.22 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00400 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.41 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00430 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.50 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02940 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.30 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02100 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.64 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00290 0 - trot 1 4 1.0000 17 1.0000 0 - -99.03 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.76 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.16 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00630 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -96.02 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00630 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.40 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00770 0 - iron 1 4 1.0000 0 - -0.00 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00310 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.00 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00220 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - -0.00 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00260 0 - gph 1 12 1.0000 0 - 0.00 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.89 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.00 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04800 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.81 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.51 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.53 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.81 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.00 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.00 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.54 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.30 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.41 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08300 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.99 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07200 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.12 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02780 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.28 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02780 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1632.16 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - qL 1 1 1.0000 10 2.0000 0 - -921.07 0.01630 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -295.01 0.04550 1.3900 - 0.0800 0.000000000 0.0 0.0000 - 0.0005210 50.60 4.00 -0.07900 -0.00370 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.35 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02780 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1463.02 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03590 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.22 0.02250 3.9650 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 305.00 9.38 -0.03080 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.57 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03300 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.87 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03230 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.43 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02890 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.97 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03040 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.19 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03930 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3926.52 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08150 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2116.73 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02950 -0.00800 0 - lcL 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3068.41 0.10200 8.5900 - 0.2870 0.000000000 0.0 0.0000 - 0.0000670 175.00 7.00 -0.03940 -0.00000 0 - H+ 1 11 1.0000 14 -1.0000 0 - -0.00 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.08 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.02 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.30 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.17 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.30 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.96 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.42 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.23 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.23 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.85 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.78 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.62 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.13 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.03 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.88 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.06 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.28 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.08 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.48 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.34 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - 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0 0 0 26.4128 0 0 0 26.4128 0 0 26.4128 0 26.4128 - -tc-ds62.txt produced at 20.08 on Mon 6 Feb,2012 (sigfit = 1.028) diff --git a/ref_database/TC_634/tc-axCpxw-it.txt b/ref_database/TC_634/tc-axCpxw-it.txt deleted file mode 100644 index 167b1f65..00000000 --- a/ref_database/TC_634/tc-axCpxw-it.txt +++ /dev/null @@ -1,1128 +0,0 @@ -# - ==================================================================== - CPXWING CALIBRATION - - ==================================================================== -# - -# - ================================================= - ------------------------------------------------- - Cpxwing: NCKFMASTOCr. Don't fiddle with the numbers, you'll BREAK cpxwing. - - coded by axe attack on 10 March 2022 - - M1m M1a M2c M2n T - Mg Fe Fe3 Al Cr Ti Mg Fe Fe3 Al Cr Ti Mg Fe Ca Na K Mg Fe Ca Na K Si Al - di 1/2 0 0 0 0 0 1/2 0 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 2 0 - cfs 0 1/2 0 0 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 2 0 - cen 1/2 0 0 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 2 0 - cts 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 1/2 0 0 1 1 - jd 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 1/2 0 2 0 - acm 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 2 0 - crdi 0 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 1/2 0 0 0 0 1/2 0 0 1 1 - cbuf 1/4 0 0 0 0 1/4 1/4 0 0 0 0 1/4 0 0 1/2 0 0 0 0 1/2 0 0 1 1 - kjd 0 0 0 1/2 0 0 0 0 0 1/2 0 0 0 0 0 0 1/2 0 0 0 0 1/2 2 0 - om 1/2 0 0 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 0 1/2 0 2 0 - mfm 0 1/2 0 0 0 0 1/2 0 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 2 0 - ifm 1/2 0 0 0 0 0 1/2 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 2 0 - jac 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 2 0 - dts 1/2 0 0 0 0 0 0 0 0 1/2 0 0 0 0 1/2 0 0 0 0 1/2 0 0 3/2 1/2 - - x -> (xFeM1a + xFeM1m + xFeM2c + xFeM2n)/(xFeM1a + xFeM1m + xFeM2c + xFeM2n + xMgM1a + xMgM1m + xMgM2c + xMgM2n) - y -> 2*xAlT - o -> (xFeM2c + xFeM2n + xMgM2c + xMgM2n)/2 - n -> (xNaM2c + xNaM2n)/2 - f -> (xFe3M1a + xFe3M1m)/2 - cr -> (xCrM1a + xCrM1m)/2 - t -> (xTiM1a + xTiM1m)/2 - k -> (xKM2c + xKM2n)/2 - Qf -> (xFe3M1a - xFe3M1m)/2 - Qca -> (xCaM2c - xCaM2n)/2 - Qfm -> (xFeM1a + xFeM1m - xFeM2c - xFeM2n)/2 - Qf1 -> (-xFeM1a + xFeM1m)/2 - Qa -> (xAlM1a - xAlM1m)/2 - - ------------------------------------------------- -# - - starting guesses - x(cpxw) = 0.15009 - y(cpxw) = 0.12580 - o(cpxw) = 0.30120 - n(cpxw) = 0.075890 - f(cpxw) = 0.017400 - cr(cpxw) = 0.014600 - t(cpxw) = 0.014400 - k(cpxw) = 0.0090000 - Qf(cpxw) = 0.0037000 range -1 <> 1 order variable - Qca(cpxw) = 0.064000 range -1 <> 1 order variable - Qfm(cpxw) = 0.071500 range -1 <> 1 order variable - Qf1(cpxw) = -0.14280 range -1 <> 1 order variable - Qa(cpxw) = 0.0041000 range -1 <> 1 order variable - - site fractions - xMgM1m = 1 - 1/2 Qfm - 1/2 x - k - n + Qa + Qf - Qf1 + t - y + 1/2 k x + 1/2 n x + (-1/2 o) x + (-1/2 t) x + 1/2 x y - xFeM1m = 1/2 Qfm + 1/2 x + Qf1 + (-1/2 k) x + (-1/2 n) x + 1/2 o x + 1/2 t x + (-1/2 x) y - xFe3M1m = f - Qf - xAlM1m = -cr - f + k + n - Qa + y - 2t - xCrM1m = cr - xTiM1m = t - xMgM1a = 1 - 1/2 Qfm - 1/2 x - k - n - Qa - Qf + Qf1 + t - y + 1/2 k x + 1/2 n x + (-1/2 o) x + (-1/2 t) x + 1/2 x y - xFeM1a = 1/2 Qfm + 1/2 x - Qf1 + (-1/2 k) x + (-1/2 n) x + 1/2 o x + 1/2 t x + (-1/2 x) y - xFe3M1a = f + Qf - xAlM1a = -cr - f + k + n + Qa + y - 2t - xCrM1a = cr - xTiM1a = t - xMgM2c = 1/2 Qfm - 1/2 x + o + 1/2 k x + 1/2 n x + (-1/2 o) x + (-1/2 t) x + 1/2 x y - xFeM2c = -1/2 Qfm + 1/2 x + (-1/2 k) x + (-1/2 n) x + 1/2 o x + 1/2 t x + (-1/2 x) y - xCaM2c = 1 - k - n - o + Qca - xNaM2c = n - Qca - xKM2c = k - xMgM2n = 1/2 Qfm - 1/2 x + o + 1/2 k x + 1/2 n x + (-1/2 o) x + (-1/2 t) x + 1/2 x y - xFeM2n = -1/2 Qfm + 1/2 x + (-1/2 k) x + (-1/2 n) x + 1/2 o x + 1/2 t x + (-1/2 x) y - xCaM2n = 1 - k - n - o - Qca - xNaM2n = n + Qca - xKM2n = k - xSiT = 1 - 1/2 y - xAlT = 1/2 y - - proportions - di = 1 - k - n - o - Qa - Qf - y - 2Qf1 - cfs = 1/2 Qfm + 1/2 x - Qf1 + (-1/2 k) x + (-1/2 n) x + 1/2 o x + 1/2 t x + (-1/2 x) y - cen = 1/2 Qfm - 1/2 x + o + 1/2 k x + 1/2 n x + (-1/2 o) x + (-1/2 t) x + 1/2 x y - cts = -cr - Qa + Qca - Qf + y - 2t - jd = -f + n - Qca - Qf - acm = f - Qf - crdi = cr - cbuf = 2t - kjd = k - om = 2Qca - mfm = 2Qf1 - ifm = Qf1 - Qfm - jac = 2Qf - dts = 2Qa - 2Qca + 2Qf - - ideal mixing activities - di = xMgM1m^(1/2) xMgM1a^(1/2) xCaM2c^(1/2) xCaM2n^(1/2) xSiT^(1/2) - cfs = xFeM1m^(1/2) xFeM1a^(1/2) xFeM2c^(1/2) xFeM2n^(1/2) xSiT^(1/2) - cen = xMgM1m^(1/2) xMgM1a^(1/2) xMgM2c^(1/2) xMgM2n^(1/2) xSiT^(1/2) - cts = 1.4142 xAlM1m^(1/2) xAlM1a^(1/2) xCaM2c^(1/2) xCaM2n^(1/2) xSiT^(1/4) xAlT^(1/4) - jd = xAlM1m^(1/2) xAlM1a^(1/2) xNaM2c^(1/2) xNaM2n^(1/2) xSiT^(1/2) - acm = xFe3M1m^(1/2) xFe3M1a^(1/2) xNaM2c^(1/2) xNaM2n^(1/2) xSiT^(1/2) - crdi = 1.4142 xCrM1m^(1/2) xCrM1a^(1/2) xCaM2c^(1/2) xCaM2n^(1/2) xSiT^(1/4) xAlT^(1/4) - cbuf = 2.8284 xMgM1m^(1/4) xTiM1m^(1/4) xMgM1a^(1/4) xTiM1a^(1/4) xCaM2c^(1/2) xCaM2n^(1/2) xSiT^(1/4) xAlT^(1/4) - kjd = xAlM1m^(1/2) xAlM1a^(1/2) xKM2c^(1/2) xKM2n^(1/2) xSiT^(1/2) - om = xMgM1m^(1/2) xAlM1a^(1/2) xCaM2c^(1/2) xNaM2n^(1/2) xSiT^(1/2) - mfm = xFeM1m^(1/2) xMgM1a^(1/2) xCaM2c^(1/2) xCaM2n^(1/2) xSiT^(1/2) - ifm = xMgM1m^(1/2) xMgM1a^(1/2) xFeM2c^(1/2) xFeM2n^(1/2) xSiT^(1/2) - jac = xAlM1m^(1/2) xFe3M1a^(1/2) xNaM2c^(1/2) xNaM2n^(1/2) xSiT^(1/2) - dts = 1.3247 xMgM1m^(1/2) xAlM1a^(1/2) xCaM2c^(1/2) xCaM2n^(1/2) xSiT^(3/8) xAlT^(1/8) - - non-ideality by van laar - W(di,cfs) = 22.4462 - W(di,cen) = 29 - W(di,cts) = 10 - W(di,jd) = 26 - W(di,acm) = 21 - W(di,crdi) = 12 - W(di,cbuf) = -5 - W(di,kjd) = 26 - W(di,om) = 15.75 - W(di,mfm) = 2 - W(di,ifm) = 19.3462 - W(di,jac) = 24.65 - W(di,dts) = 5.5 - W(cfs,cen) = 8 - W(cfs,cts) = 22 - W(cfs,jd) = 33 - W(cfs,acm) = 55 - W(cfs,crdi) = 45 - W(cfs,cbuf) = 10 - W(cfs,kjd) = 31.1111 - W(cfs,om) = 40 - W(cfs,mfm) = 20.5 - W(cfs,ifm) = 5.2 - W(cfs,jac) = 30 - W(cfs,dts) = 21 - W(cen,cts) = 56 - W(cen,jd) = 50 - W(cen,acm) = 50 - W(cen,crdi) = 48 - W(cen,cbuf) = 20 - W(cen,kjd) = 40 - W(cen,om) = 42 - W(cen,mfm) = 30.5923 - W(cen,ifm) = 5.2 - W(cen,jac) = 62 - W(cen,dts) = 49 - W(cts,jd) = -2 - W(cts,acm) = 12 - W(cts,crdi) = 7 - W(cts,cbuf) = 39 - W(cts,kjd) = 6 - W(cts,om) = 7 - W(cts,mfm) = 12 - W(cts,ifm) = 22 - W(cts,jac) = 4 - W(cts,dts) = 5.5 - W(jd,acm) = 5 - W(jd,crdi) = 2 - W(jd,cbuf) = 38 - W(jd,kjd) = 28 - W(jd,om) = 15.5 - W(jd,mfm) = 25.2 - W(jd,ifm) = 36.8 - W(jd,jac) = 3 - W(jd,dts) = 10 - W(acm,crdi) = 32 - W(acm,cbuf) = 24 - W(acm,kjd) = 24 - W(acm,om) = 16.4 - W(acm,mfm) = 22.2 - W(acm,ifm) = 56.73 - W(acm,jac) = 3 - W(acm,dts) = 20 - W(crdi,cbuf) = 0.1 - W(crdi,kjd) = 3 - W(crdi,om) = -2 - W(crdi,mfm) = 2 - W(crdi,ifm) = 40 - W(crdi,jac) = 8 - W(crdi,dts) = 2 - W(cbuf,kjd) = 16 - W(cbuf,om) = -1 - W(cbuf,mfm) = 4 - W(cbuf,ifm) = 14 - W(cbuf,jac) = 10 - W(cbuf,dts) = 8 - W(kjd,om) = 12.5 - W(kjd,mfm) = 13 - W(kjd,ifm) = 31.1111 - W(kjd,jac) = 10.2 - W(kjd,dts) = 5 - W(om,mfm) = 18.45 - W(om,ifm) = 39.8325 - W(om,jac) = 19.5 - W(om,dts) = 4 - W(mfm,ifm) = 22 - W(mfm,jac) = 24.55 - W(mfm,dts) = 8 - W(ifm,jac) = 31.5575 - W(ifm,dts) = 22 - W(jac,dts) = 19 - - v(di) = 1.3 - v(cfs) = 1 - v(cen) = 1 - v(cts) = 1.3 - v(jd) = 1.3 - v(acm) = 1.3 - v(crdi) = 1.3 - v(cbuf) = 1.3 - v(kjd) = 1.3 - v(om) = 1.3 - v(mfm) = 1.3 - v(ifm) = 1 - v(jac) = 1.3 - v(dts) = 1.3 - - "make" end-members - cfs = fs + 4.9 - 0.0042 T + 0.049 P - cen = en + 1.32 - 0.00074 T + 0.032 P - cts = e-cats - 5 - crdi = d-cats - jd + kos - 6 + 0.02 P - cbuf = - 1/2 cor + d-cats + 1/2 per + 1/2 ru - 16.1 - kjd = - abh + e-san + jd + 50 - 0.1 P - om = 1/2 di + 1/2 jd - 1.7 - mfm = di - 1/4 en + 1/4 fs + 2.73934 - 0.001622 T - 0.0181 P - ifm = 1/2 en + 1/2 fs - 5.72301 - 0.0002 T + 0.107626 P - jac = 1/2 acm + 1/2 jd - 3 + 0.0008 T + 0.01 P - dts = 1/2 di + 1/2 e-cats - 6.5 + 0.0002 T + 0.01 P - - -# - ================================================= - ------------------------------------------------- - opx - - coded by axe attack on 13 December 2021 - - M1 M2 T - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al - en 1 0 0 0 0 0 1 0 0 0 2 0 - fs 0 1 0 0 0 0 0 1 0 0 2 0 - fm 1 0 0 0 0 0 0 1 0 0 2 0 - odi 1 0 0 0 0 0 0 0 1 0 2 0 - mgts 0 0 1 0 0 0 1 0 0 0 1 1 - occr 0 0 0 0 1 0 0 0 1 0 1 1 - octi 1/2 0 0 0 0 1/2 0 0 1 0 1 1 - oacm 0 0 0 1 0 0 0 0 0 1 2 0 - ojd 0 0 1 0 0 0 0 0 0 1 2 0 - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2*xAlT - c -> xCaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - f -> xFe3M1 - t -> xTiM1 - cr -> xCrM1 - j -> xNaM2 - - ------------------------------------------------- -# - - starting guesses - x(opx) = 0.20000 - y(opx) = 0.10000 - c(opx) = 0.050000 - Q(opx) = 0.030000 range -1 <> 1 order variable - f(opx) = 0.010000 - t(opx) = 0.020000 - cr(opx) = 0.0010000 - j(opx) = 0.010000 - - site fractions - xMgM1 = 1 - j - Q + t - x - y + j Q + (-Q) t + j x + (-t) x + Q y + x y - xFeM1 = Q + x + (-j) Q + Q t + (-j) x + t x + (-Q) y + (-x) y - xAlM1 = -cr - f + j + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = 1 - c - j + Q - x + (-j) Q + Q t + c x + j x + (-Q) y - xFeM2 = -Q + x + j Q + (-Q) t + (-c) x + (-j) x + Q y - xCaM2 = c - xNaM2 = j - xSiT = 1 - 1/2 y - xAlT = 1/2 y - - proportions - en = 1 - c + cr - j + Q - x - y + 2t + (-j) Q + Q t + c x + j x + (-Q) y - fs = Q + x + (-j) Q + Q t + (-j) x + t x + (-Q) y + (-x) y - fm = -2Q + 2j Q + (-2Q) t + (-c) x + (-t) x + 2Q y + x y - odi = c - cr - 2t - mgts = -cr + y - 2t - occr = cr - octi = 2t - oacm = f - ojd = -f + j - - ideal mixing activities - en = xMgM1 xMgM2 xSiT^(1/2) - fs = xFeM1 xFeM2 xSiT^(1/2) - fm = xMgM1 xFeM2 xSiT^(1/2) - odi = xMgM1 xCaM2 xSiT^(1/2) - mgts = 1.4142 xAlM1 xMgM2 xSiT^(1/4) xAlT^(1/4) - occr = 1.4142 xCrM1 xCaM2 xSiT^(1/4) xAlT^(1/4) - octi = 2.8284 xMgM1^(1/2) xTiM1^(1/2) xCaM2 xSiT^(1/4) xAlT^(1/4) - oacm = xFe3M1 xNaM2 xSiT^(1/2) - ojd = xAlM1 xNaM2 xSiT^(1/2) - - non-ideality by van laar - W(en,fs) = 5 - W(en,fm) = 3 - W(en,odi) = 28 - W(en,mgts) = 11.5 - W(en,occr) = 45 - W(en,octi) = 28 - W(en,oacm) = 62 - W(en,ojd) = 58 - W(fs,fm) = 3 - W(fs,odi) = 24 - W(fs,mgts) = 8 - W(fs,occr) = 30 - W(fs,octi) = 32 - W(fs,oacm) = 48 - W(fs,ojd) = 18 - W(fm,odi) = 22.2 - W(fm,mgts) = 8 - W(fm,occr) = 30 - W(fm,octi) = 28 - W(fm,oacm) = 12 - W(fm,ojd) = 23 - W(odi,mgts) = 52 - W(odi,occr) = 8 - W(odi,octi) = 22 - W(odi,oacm) = 18 - W(odi,ojd) = 10 - W(mgts,occr) = 52.227 - W(mgts,octi) = 40 - W(mgts,oacm) = 22 - W(mgts,ojd) = 3 - W(occr,octi) = 58 - W(occr,oacm) = 32 - W(occr,ojd) = 1.5 - W(octi,oacm) = 45 - W(octi,ojd) = 38 - W(oacm,ojd) = -2.5 - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(odi) = 1.3 - v(mgts) = 1 - v(occr) = 1.3 - v(octi) = 1.3 - v(oacm) = 1.3 - v(ojd) = 1.3 - - "make" end-members - fm = 1/2 en + 1/2 fs - 11 + 0.004 T + 0.0586 P - odi = di + 3.7 - occr = d-cats - jd + kos + 4 + 0.02 P - octi = - 1/2 cor + d-cats + 1/2 per + 1/2 ru - 13.1 - oacm = acm + 2.5 - ojd = jd + 0.1 + 0.5 P - -# - ================================================================= - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol) = 0.10000 - c(ol) = 0.0020000 - Q(ol) = 0.010000 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c x - xFeM2 = Q + x + (-c) x - xCaM2 = c - - proportions - mont = c - fa = -Q + x - fo = 1 - c - Q - x + c x - cfm = 2Q + (-c) x - - ideal mixing activities - mont = xMgM1 xCaM2 - fa = xFeM1 xFeM2 - fo = xMgM1 xMgM2 - cfm = xMgM1 xFeM2 - - non-ideality by symmetric formalism - W(mont,fa) = 24 - W(mont,fo) = 38 - W(mont,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - qndm Mg2TiO4 1 0 0 0 1 0 0 0 0 1 - qandilite - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(spn) = 0.10000 - y(spn) = 0.050000 - c(spn) = 0.050000 - t(spn) = 0.050000 - Q1(spn) = 0.20000 range -1 <> 1 order variable - Q2(spn) = 0.20000 range -1 <> 1 order variable - Q3(spn) = 0.20000 range -1 <> 1 order variable - - site fractions - xMgT = 1/3 + 1/3 t - 1/3 x + 2/3 Q1 + (-1/3 t) x - xFeT = 1/3 x + 2/3 Q2 + 1/3 t x - xAlT = 2/3 - 1/3 t - 2/3 Q1 - 2/3 Q2 - 2/3 Q3 - 2/3 y + 2/3 c y + 2/3 t y - xFe3T = 2/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - xMgM = 1/3 - 1/3 Q1 + 1/3 t - 1/3 x + (-1/3 t) x - xFeM = -1/3 Q2 + 1/3 x + 1/3 t x - xAlM = 2/3 + 1/3 Q1 + 1/3 Q2 + 1/3 Q3 - c - 2/3 y - 5/6 t + 2/3 c y + 2/3 t y - xFe3M = -1/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - xCrM = c - xTiM = 1/2 t - - proportions - nsp = 1/3 - 1/3 x - c + 2/3 Q1 - 2/3 t + (-1/3 t) x - isp = 2/3 - 1/3 t - 2/3 Q1 - 2/3 x + (-2/3 t) x - nhc = 1/3 x - 1/3 y + 2/3 Q2 + 2/3 Q3 + 1/3 t x + 1/3 c y + 1/3 t y - ihc = -2/3 Q2 - 2/3 Q3 + 2/3 x - 2/3 y + 2/3 t x + 2/3 c y + 2/3 t y - nmt = 1/3 y - 2/3 Q3 + (-1/3 c) y + (-1/3 t) y - imt = 2/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - pcr = c - qndm = t - - ideal mixing activities - nsp = xMgT xAlM - isp = 2xAlT xMgM^(1/2) xAlM^(1/2) - nhc = xFeT xAlM - ihc = 2xAlT xFeM^(1/2) xAlM^(1/2) - nmt = xFeT xFe3M - imt = 2xFe3T xFeM^(1/2) xFe3M^(1/2) - pcr = xMgT xCrM - qndm = 2xMgT xMgM^(1/2) xTiM^(1/2) - - non-ideality by symmetric formalism - W(nsp,isp) = -8.2 - W(nsp,nhc) = 3.5 - W(nsp,ihc) = -13 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.1 - W(nsp,pcr) = -5 - W(nsp,qndm) = 20 - W(isp,nhc) = 4.4 - W(isp,ihc) = -6 - W(isp,nmt) = 36.8 - W(isp,imt) = 20 - W(isp,pcr) = 14 - W(isp,qndm) = 22 - W(nhc,ihc) = -8.2 - W(nhc,nmt) = 18.1 - W(nhc,imt) = 49 - W(nhc,pcr) = -19 - W(nhc,qndm) = 32 - W(ihc,nmt) = -4 - W(ihc,imt) = 7.6 - W(ihc,pcr) = -11 - W(ihc,qndm) = 10 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 11.9 - W(nmt,qndm) = 62 - W(imt,pcr) = -6.4 - W(imt,qndm) = 24.5 - W(pcr,qndm) = 52 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.6 - 0.005763 T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763 T (od) - nmt = e-mt + 0 + 0.005763 T (od) - imt = e-mt + 0.3 (od) - pcr = picr - qndm = qnd - 26 - - - -# - ================================================================= - ternary feldspar, “4TR” model, with plag-friendly - parameterisation. - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - - - 4Tplag feldspar - - A TB - Na Ca K Al Si - ab 1 0 0 1 3 - san 0 0 1 1 3 - an 0 1 0 2 2 - - ca -> xCaA - - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl) = 0.80000 - k(pl) = 0.030000 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4 ca - xSiTB = 3/4 - 1/4 ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4) - an = 2xCaA xAlTB^(1/2) xSiTB^(1/2) - san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935 T - 0.04 P - W(ab,san) = 24.1 - 0.00957 T + 0.338 P - W(an,san) = 48.5 - 0.13 P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - - -# - ================================================================= -abc 2 1 - - Low-albite solid solution, for modelling the peristerite gap in - metabasites - - Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model - for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral - equilibrium calculations. Journal of Metamorphic Geology, 1-14. - Published online as DOI 10.1111/jmg.12639 - - E-m Formula Mixing sites - - A - NaSi CaAl - ab NaAlSi3O8 1 0 - an CaAl2Si2O8 0 1 - - ca -> xCaA - - - starting guesses - ca(abc) = 0.001 - - site fractions - xNaA = 1 - ca - xCaA = ca - - proportions - abm = 1 - ca - anm = ca - - ideal mixing activities - abm = xNaA - anm = xCaA - - non-ideality by van laar - W(abm,anm) = 3.4 - - v(abm) = 0.64 - v(anm) = 1 - - "make" end-members - abm = e-ab - 1.746 + 0.002 T (mod) - anm = e-an + 10 (mod) - - - -# - ================================================================= - garnet: CFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Ca Al Cr Fe3 Mg Ti - py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 - alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 - gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 - andr Ca3Fe2Si3O12 0 0 3 0 0 2 0 0 - knom Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 - tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 - - x -> xFeM1/(xFeM1 + xMgM1) - c -> xCaM1 - f -> xFe3M2 - cr -> xCrM2 - t -> xTiM2 - -------------------------------------------------- -# - - starting guesses - x(g) = 0.33800 - c(g) = 0.17000 - f(g) = 0.0010000 - t(g) = 0.015000 - - site fractions - xMgM1 = 1 - c - x + c x - xFeM1 = x + (-c) x - xCaM1 = c - xAlM2 = 1 - f - 2t - xFe3M2 = f - xMgM2 = t - xTiM2 = t - - proportions - py = 1 - c - x - 4t + c x - alm = x + (-c) x - gr = c - f - andr = f - tig = 4t - - ideal mixing activities - py = xMgM1^3 xAlM2^2 - alm = xFeM1^3 xAlM2^2 - gr = xCaM1^3 xAlM2^2 - andr = xCaM1^3 xFe3M2^2 - tig = 8xMgM1^3 xAlM2 xMgM2^(1/2) xTiM2^(1/2) - - non-ideality by van laar - W(py,alm) = 10 + 0.1 P - W(py,gr) = 54 - 0.01 T + 0.04 P - W(py,andr) = 55 - 0.01 T - 0.036 P - W(py,tig) = 14 - W(alm,gr) = 42 - 0.01 T + 0.1 P - W(alm,andr) = 45 - 0.01 T + 0.039 P - W(alm,tig) = 8 - W(gr,andr) = -5 - W(gr,tig) = 2 - W(andr,tig) = 90 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.5 - v(andr) = 2.5 - v(tig) = 1 - - "make" end-members - tig = py + 1/2 per + 1/2 ru - 1/2 cor + 42.8 - 0.02 T (make) - - - - -# - ------------------------------------------------- - ilmenite - Full disorder new model TJBH 2019 - - ## manually cut-down to remove Mg - rp 19-1-22 - made consistent with ds634 sf for ilm; no P dependence - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm) = 0.70483 - Q(ilm) = 0.53743 range -0.99 <> 0.99 order variable - - site fractions - xFeA = 1/2 i + 1/2 Q - xTiA = 1/2 i - 1/2 Q - xFe3A = 1 - i - xFeB = 1/2 i - 1/2 Q - xTiB = 1/2 i + 1/2 Q - xFe3B = 1 - i - - proportions - oilm = Q - dilm = i - Q - hm = 1 - i - - ideal mixing activities - oilm = xFeA^(1/2) xTiB^(1/2) - dilm = 2xFeA^(1/4) xTiA^(1/4) xFeB^(1/4) xTiB^(1/4) - hm = xFe3A^(1/2) xFe3B^(1/2) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 - W(oilm,hm) = 14.3 - W(dilm,hm) = 7.25 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - - -# - ================================================================= - epidote: CFASHO - - Holland, TJB & Powell, R (2011). An improved and - extended internally consistent thermodynamic dataset - for phases of petrological interest, involving a - new equation of state for solids. - Journal of Metamorphic Geology, 29, 333-383. - - E-m Formula Mixing sites - M1 M3 - Al Fe3 Al Fe3 - cz Ca2Al3Si3O12(OH) 1 0 1 0 - ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member - fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 - - f -> (xFe3M1+xFe3M3)/2 - Q -> f - xFe3M1 - order variable - -------------------------------------------------- -# - - starting guesses - f(ep) = 0.10000 - Q(ep) = 0.20000 range 0 <> 0.5 order variable - - site fractions - xFeM1 = f - Q - xAlM1 = 1 - f + Q - xFeM3 = f + Q - xAlM3 = 1 - f - Q - - proportions - cz = 1 - f - Q - ep = 2Q - fep = f - Q - - ideal mixing activities - cz = xAlM1 xAlM3 - ep = xAlM1 xFeM3 - fep = xFeM1 xFeM3 - - non-ideality by symmetric formalism - W(cz,ep) = 1 - W(cz,fep) = 3 - W(ep,fep) = 1 - - - -# - ================================================================= - muscovite: NCKFMASHO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - coded by axe attack on 14 August 2013 - - - E-m Formula Mixing sites - A M2A M2B T1 - K Na Ca Mg Fe Al Al Fe3 Si Al - mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 - cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 - fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 - pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 - mam CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 - fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 - - x -> xFeM2A/(xFeM2A + xMgM2A) - y -> xAlM2A - f -> xFe3M2B - n -> xNaA - c -> xCaA - -------------------------------------------------- -# - - starting guesses - x(mu) = 0.25000 - y(mu) = 0.60000 - f(mu) = 0.17000 - n(mu) = 0.060000 - c(mu) = 0.0040000 - - site fractions - xKA = 1 - c - n - xNaA = n - xCaA = c - xMgM2A = 1 - x - y + x y - xFeM2A = x + (-x) y - xAlM2A = y - xAlM2B = 1 - f - xFe3M2B = f - xSiT1 = 1 - 1/2 c - 1/2 y - xAlT1 = 1/2 c + 1/2 y - - proportions - mu = -c - f - n + y - cel = 1 - x - y + x y - fcel = x + (-x) y - pa = n - mam = c - fmu = f - - ideal mixing activities - mu = 4xKA xAlM2A xAlM2B xSiT1 xAlT1 - cel = xKA xMgM2A xAlM2B xSiT1^2 - fcel = xKA xFeM2A xAlM2B xSiT1^2 - pa = 4xNaA xAlM2A xAlM2B xSiT1 xAlT1 - mam = xCaA xAlM2A xAlM2B xAlT1^2 - fmu = 4xKA xAlM2A xFe3M2B xSiT1 xAlT1 - - non-ideality by van laar - W(mu,cel) = 0 + 0.2 P - W(mu,fcel) = 0 + 0.2 P - W(mu,pa) = 10.12 + 0.0034 T + 0.353 P - W(mu,mam) = 35 - W(mu,fmu) = 0 - W(cel,fcel) = 0 - W(cel,pa) = 45 + 0.25 P - W(cel,mam) = 50 - W(cel,fmu) = 0 - W(fcel,pa) = 45 + 0.25 P - W(fcel,mam) = 50 - W(fcel,fmu) = 0 - W(pa,mam) = 15 - W(pa,fmu) = 30 - W(mam,fmu) = 35 - - v(mu) = 0.63 - v(cel) = 0.63 - v(fcel) = 0.63 - v(pa) = 0.37 - v(mam) = 0.63 - v(fmu) = 0.63 - - "make" end-members - mam = ma + 6.5 (mod) - fmu = 1/2 andr - 1/2 gr + mu + 25 (make) - - - -# - ================================================================= - biotite: KFMASHTO - - Variant on the model of - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286 - (some changes to W and DQF values). - - - E-m Formula Mixing sites - M3 M12 T V - Mg Fe Fe3 Ti Al Mg Fe Si Al OH O - phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 - annm KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 - obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate - east KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 - tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 - fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 - - - x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) - y -> xAlM3 - f -> xFe3M3 - t -> xTiM3 - Q -> 3 (x - xFeM12) - order variable - -------------------------------------------------- -# - - starting guesses - x(bi) = 0.35000 - y(bi) = 0.25000 - f(bi) = 0.040000 - t(bi) = 0.17000 - Q(bi) = 0.25000 order variable - - site fractions - xMgM3 = 1 - f - t - x - y - 2/3 Q + f x + t x + x y - xFeM3 = x + 2/3 Q + (-f) x + (-t) x + (-x) y - xFe3M3 = f - xTiM3 = t - xAlM3 = y - xMgM12 = 1 + 1/3 Q - x - xFeM12 = -1/3 Q + x - xSiT = 1/2 - 1/2 f - 1/2 y - xAlT = 1/2 + 1/2 f + 1/2 y - xOHV = 1 - t - xOV = t - - proportions - phl = 1 - f - t - x - y - 2/3 Q + f x + t x + x y - annm = -1/3 Q + x - obi = Q + (-f) x + (-t) x + (-x) y - east = y - tbi = t - fbi = f - - ideal mixing activities - phl = 4xMgM3 xMgM12^2 xSiT xAlT xOHV^2 - annm = 4xFeM3 xFeM12^2 xSiT xAlT xOHV^2 - obi = 4xFeM3 xMgM12^2 xSiT xAlT xOHV^2 - east = xAlM3 xMgM12^2 xAlT^2 xOHV^2 - tbi = 4xTiM3 xMgM12^2 xSiT xAlT xOV^2 - fbi = xFe3M3 xMgM12^2 xAlT^2 xOHV^2 - - non-ideality by symmetric formalism - W(phl,annm) = 12 - W(phl,obi) = 4 - W(phl,east) = 10 - W(phl,tbi) = 30 - W(phl,fbi) = 8 - W(annm,obi) = 8 - W(annm,east) = 5 - W(annm,tbi) = 32 - W(annm,fbi) = 13.6 - W(obi,east) = 7 - W(obi,tbi) = 24 - W(obi,fbi) = 5.6 - W(east,tbi) = 40 - W(east,fbi) = 1 - W(tbi,fbi) = 40 - - "make" end-members - annm = ann - 6 (mod) - obi = 1/3 ann + 2/3 phl - 6 (od) - tbi = - br + phl + ru + 55 (make) - fbi = 1/2 andr + east - 1/2 gr - 3 (make) - - - -# - ================================================================= - chlorite: FMASHO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing sites - M1 M23 M4 T2 - Mg Fe Al Mg Fe Mg Fe Fe3 Al Si Al - clin Mg5Al2Si3O10(OH)8 1 0 0 4 0 0 0 0 1 1 1 - afchl Mg6Si4O10(OH)8 1 0 0 4 0 1 0 0 0 2 0 - ames Mg4Al4Si2O10(OH)8 0 0 1 4 0 0 0 0 1 0 2 - daph Fe5Al2Si3O10(OH)8 0 1 0 0 4 0 0 0 1 1 1 - ochl1 Fe5MgSi4O10(OH)8 1 0 0 0 4 0 1 0 0 2 0 - ordered intermediate - ochl4 FeMg5Si4O10(OH)8 0 1 0 4 0 1 0 0 0 2 0 - ordered intermediate - f3clin Mg5AlFeSi3O10(OH)8 1 0 0 4 0 0 0 1 0 1 1 - - x -> (xFeM1 + 4 xFeM23 + xFeM4)/(xFeM1 + 4 xFeM23 + xFeM4 + xMgM1 + 4 xMgM23 + xMgM4) - y -> (xAlM1 + xAlM4)/2 - f -> xFe3M4 - QAl -> (xAlM4 - xAlM1)/2 - order variable - Q1 -> x - xFeM1/(xFeM1 + xMgM1) - order variable - Q4 -> x - xFeM4/(xFeM4 + xMgM4) - order variable - ------------------------------------------------- -# - - starting guesses - x(chl) = 0.30000 - y(chl) = 0.55000 - f(chl) = 0.050000 - QAl(chl) = 0.42000 range -1 <> 1 order variable - Q1(chl) = -0.18000 range -1 <> 1 order variable - Q4(chl) = -0.26000 range -1 <> 1 order variable - - site fractions - xMgM1 = 1 + Q1 + QAl - x - y + Q1 QAl + (-QAl) x + (-Q1) y + x y - xFeM1 = -Q1 + x + (-Q1) QAl + QAl x + Q1 y + (-x) y - xAlM1 = -QAl + y - xMgM23 = 1 - 1/4 Q1 - 1/4 Q4 - x + 1/4 f Q4 + (-1/4 Q1) QAl + 1/4 Q4 QAl + 1/4 Q1 y + 1/4 Q4 y - xFeM23 = 1/4 Q1 + 1/4 Q4 + x + (-1/4 f) Q4 + 1/4 Q1 QAl + (-1/4 Q4) QAl + (-1/4 Q1) y + (-1/4 Q4) y - xMgM4 = 1 - f + Q4 - QAl - x - y + (-f) Q4 + (-Q4) QAl + f x + QAl x + (-Q4) y + x y - xFeM4 = -Q4 + x + f Q4 + Q4 QAl + (-f) x + (-QAl) x + Q4 y + (-x) y - xFe3M4 = f - xAlM4 = QAl + y - xSiT2 = 1 - 1/2 f - y - xAlT2 = 1/2 f + y - - proportions - clin = -1/4 Q1 + 2QAl - 5/4 Q4 + 5/4 f Q4 + (-1/4 Q1) QAl + 5/4 Q4 QAl + (-f) x + (-QAl) x + 1/4 Q1 y + 5/4 Q4 y + (-x) y - afchl = 1 - f - QAl - y - 2x + 5/4 Q1 + 9/4 Q4 + (-9/4 f) Q4 + 5/4 Q1 QAl + (-9/4 Q4) QAl + 2f x + QAl x + (-5/4 Q1) y + (-9/4 Q4) y + 3x y - ames = -QAl + y - daph = 1/4 Q1 + 5/4 Q4 + (-5/4 f) Q4 + 1/4 Q1 QAl + (-5/4 Q4) QAl + f x + QAl x + (-1/4 Q1) y + (-5/4 Q4) y + x y - ochl1 = -Q4 + x + f Q4 + Q4 QAl + (-f) x + (-QAl) x + Q4 y + (-x) y - ochl4 = x - 5/4 Q1 - 5/4 Q4 + 5/4 f Q4 + (-5/4 Q1) QAl + 5/4 Q4 QAl + (-f) x + 5/4 Q1 y + 5/4 Q4 y + (-2x) y - f3clin = f - - ideal mixing activities - clin = 4xMgM1 xMgM23^4 xAlM4 xSiT2 xAlT2 - afchl = xMgM1 xMgM23^4 xMgM4 xSiT2^2 - ames = xAlM1 xMgM23^4 xAlM4 xAlT2^2 - daph = 4xFeM1 xFeM23^4 xAlM4 xSiT2 xAlT2 - ochl1 = xMgM1 xFeM23^4 xFeM4 xSiT2^2 - ochl4 = xFeM1 xMgM23^4 xMgM4 xSiT2^2 - f3clin = 4xMgM1 xMgM23^4 xFe3M4 xSiT2 xAlT2 - - non-ideality by symmetric formalism - W(clin,afchl) = 17 - W(clin,ames) = 17 - W(clin,daph) = 20 - W(clin,ochl1) = 30 - W(clin,ochl4) = 21 - W(clin,f3clin) = 2 - W(afchl,ames) = 16 - W(afchl,daph) = 37 - W(afchl,ochl1) = 20 - W(afchl,ochl4) = 4 - W(afchl,f3clin) = 15 - W(ames,daph) = 30 - W(ames,ochl1) = 29 - W(ames,ochl4) = 13 - W(ames,f3clin) = 19 - W(daph,ochl1) = 18 - W(daph,ochl4) = 33 - W(daph,f3clin) = 22 - W(ochl1,ochl4) = 24 - W(ochl1,f3clin) = 28.6 - W(ochl4,f3clin) = 19 - - "make" end-members - ochl1 = afchl - clin + daph + 3 (od) - ochl4 = afchl - 1/5 clin + 1/5 daph + 2.4 (od) - f3clin = clin - 1/2 gr + 1/2 andr + 2 (make) \ No newline at end of file diff --git a/ref_database/TC_634/tc-ds634.txt b/ref_database/TC_634/tc-ds634.txt deleted file mode 100755 index 71afca95..00000000 --- a/ref_database/TC_634/tc-ds634.txt +++ /dev/null @@ -1,3019 +0,0 @@ - 291 don't fiddle with the numbers: you'll BREAK the dataset... - -5 - fo 2 5 2.0000 1 1.0000 10 4.0000 0 - -2172.45 0.09510 4.3660 - 0.2333 0.000001494 -603.8 -1.8697 - 0.0000285 1285.00 3.84 -0.00300 0 - fa 2 4 2.0000 1 1.0000 10 4.0000 0 - -1477.52 0.15100 4.6310 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000282 1256.00 4.68 -0.00370 0 - teph 2 6 2.0000 1 1.0000 10 4.0000 0 - -1733.86 0.15590 4.8990 - 0.2196 0.000000000 -1292.7 -1.3083 - 0.0000286 1256.00 4.68 -0.00370 0 - lrn 2 7 2.0000 1 1.0000 10 4.0000 0 - -2306.86 0.12760 5.1600 - 0.2475 -0.000003206 0.0 -2.0519 - 0.0000290 985.00 4.07 -0.00410 1 1710 0.01003 0.0500 - mont 1 7 1.0000 5 1.0000 1 1.0000 10 4.0000 0 - -2251.16 0.10950 5.1480 - 0.2507 -0.000010433 -797.2 -1.9961 - 0.0000287 1134.00 3.87 -0.00340 0 - chum 8 5 9.0000 1 4.0000 10 18.0000 11 2.0000 0 - -9613.02 0.44050 19.8010 - 1.0710 -0.000016533 -7899.6 -7.3739 - 0.0000320 1199.00 4.58 -0.00380 0 - chdr 5 5 5.0000 1 2.0000 10 10.0000 11 2.0000 0 - -5254.66 0.26000 11.0840 - 0.6250 -0.000001088 -2259.9 -4.9107 - 0.0000182 1161.00 4.80 -0.00410 0 - mwd 2 5 2.0000 1 1.0000 10 4.0000 0 - -2138.03 0.09390 4.0510 - 0.2087 0.000003942 -1709.5 -1.3028 - 0.0000237 1726.00 3.84 -0.00220 0 - fwd 2 4 2.0000 1 1.0000 10 4.0000 0 - -1467.69 0.14600 4.3210 - 0.2011 0.000017330 -1960.6 -0.9009 - 0.0000273 1690.00 4.35 -0.00260 0 - mrw 2 5 2.0000 1 1.0000 10 4.0000 0 - -2126.78 0.09000 3.9490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1781.00 4.35 -0.00240 0 - frw 2 4 2.0000 1 1.0000 10 4.0000 0 - -1471.52 0.14000 4.2030 - 0.1668 0.000042610 -1705.4 -0.5414 - 0.0000222 1977.00 4.92 -0.00250 0 - mpv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1442.17 0.06260 2.4450 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2510.00 4.14 -0.00160 0 - fpv 1 4 1.0000 1 1.0000 10 3.0000 0 - -1082.71 0.09500 2.5340 - 0.1332 0.000010830 -3661.4 -0.3147 - 0.0000187 2810.00 4.14 -0.00160 0 - apv 2 3 2.0000 10 3.0000 0 - -1619.61 0.05180 2.5400 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2030.00 4.00 -0.00200 0 - npv 2 8 0.5000 3 0.5000 1 1.0000 10 3.0000 0 - -1365.00 0.06300 2.3340 - 0.1350 0.000008460 -1850.3 -0.6008 - 0.0000180 2030.00 4.00 -0.00200 0 - ppv 1 5 1.0000 1 1.0000 10 3.0000 0 - -1418.49 0.06040 2.4420 - 0.1493 0.000002918 -2983.0 -0.7991 - 0.0000187 2312.00 4.00 -0.00160 0 - cpv 1 7 1.0000 1 1.0000 10 3.0000 0 - -1533.53 0.07450 2.7450 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000200 2360.00 3.90 -0.00160 0 - mak 1 5 1.0000 1 1.0000 10 3.0000 0 - -1489.55 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - fak 1 4 1.0000 1 1.0000 10 3.0000 0 - -1142.11 0.09150 2.7600 - 0.1003 0.000013328 -4364.9 0.4198 - 0.0000212 2180.00 4.55 -0.00220 0 - maj 3 5 4.0000 1 4.0000 10 12.0000 0 - -6041.73 0.26020 11.4570 - 0.7136 -0.000000997 -1158.2 -6.6223 - 0.0000183 1600.00 4.56 -0.00280 0 - nagt 3 8 1.0000 3 1.0000 5 2.0000 1 4.0000 10 12.0000 0 - -5985.00 0.26060 11.0900 - 0.6208 0.000011200 -3755.9 -4.4213 - 0.0000210 1700.00 4.00 -0.00230 0 - py 3 5 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6284.62 0.26700 11.3130 - 0.6335 0.000000000 -5196.1 -4.3152 - 0.0000237 1743.00 4.05 -0.00230 0 - alm 3 4 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5267.57 0.33670 11.5250 - 0.7162 -0.000012410 -3160.8 -5.8635 - 0.0000212 1900.00 2.98 -0.00160 0 - spss 3 6 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -5692.30 0.33530 11.7920 - 0.6469 0.000000000 -4525.8 -4.4528 - 0.0000227 1740.00 6.68 -0.00380 0 - gr 3 7 3.0000 3 2.0000 1 3.0000 10 12.0000 0 - -6642.90 0.25500 12.5350 - 0.6260 0.000000000 -5779.2 -4.0029 - 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0.7703 -0.000036939 -2328.9 -6.5316 - 0.0000380 513.00 7.33 -0.01430 0 - ann 3 9 1.0000 4 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5141.04 0.42000 15.4320 - 0.8157 -0.000034861 19.8 -7.4667 - 0.0000380 513.00 7.33 -0.01430 0 - fbi 3 9 1.0000 4 1.0000 5 2.0000 3 2.0000 1 2.0000 10 12.0000 11 2.0000 0 - -5896.08 0.34870 15.0725 - 0.7918 -0.000038031 -1718.3 -6.8869 - 0.0000380 513.00 7.33 -0.01430 0 - obi 2 9 1.0000 5 2.0000 4 1.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5862.62 0.35733 15.1200 - 0.7854 -0.000036246 -1546.0 -6.8433 - 0.0000380 513.00 7.33 -0.01430 0 - mnbi 2 9 1.0000 6 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5475.44 0.43300 15.2640 - 0.8099 -0.000059213 -1514.4 -6.9987 - 0.0000380 530.00 7.33 -0.01430 0 - east 2 9 1.0000 5 2.0000 3 3.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6329.98 0.31800 14.7380 - 0.7855 -0.000038031 -2130.3 -6.8937 - 0.0000380 530.00 7.33 -0.01430 0 - naph 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6164.58 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - tan 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5899.75 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - clin 2 5 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8908.79 0.43700 21.1400 - 1.1708 -0.000001508 -3825.8 -10.3150 - 0.0000204 870.00 4.09 -0.00470 0 - ames 2 5 4.0000 3 4.0000 1 2.0000 10 18.0000 11 8.0000 0 - -9039.76 0.41200 20.7100 - 1.1860 -0.000002599 -3627.2 -10.6770 - 0.0000200 870.00 4.09 -0.00470 0 - afchl 2 5 6.0000 1 4.0000 10 18.0000 11 8.0000 0 - -8727.82 0.43900 21.5700 - 1.1550 -0.000000417 -4024.4 -9.9529 - 0.0000204 870.00 4.09 -0.00470 0 - daph 3 4 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7118.39 0.58400 21.6200 - 1.1920 -0.000005940 -4826.4 -9.7683 - 0.0000227 870.00 4.09 -0.00470 0 - mnchl 2 6 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7698.97 0.59500 22.5900 - 1.1365 -0.000005243 -5548.1 -8.9115 - 0.0000223 870.00 4.09 -0.00470 0 - sud 2 5 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8626.32 0.39500 20.3000 - 1.4361 -0.000048749 -2748.5 -13.7640 - 0.0000199 870.00 4.09 -0.00470 0 - fsud 2 4 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7900.37 0.45600 20.4000 - 1.4663 -0.000047365 -1182.8 -14.3880 - 0.0000208 870.00 4.09 -0.00470 0 - prl 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5640.64 0.23900 12.8040 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - ta 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5896.70 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4799.14 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6000.79 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01440 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.53 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - nta 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6163.41 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4818.89 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5865.70 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4122.08 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00640 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.04 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00370 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.47 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00370 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4360.72 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00640 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4368.91 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00450 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.37 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00630 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12550.93 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01430 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14286.40 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01430 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71399.94 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00940 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.30 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01090 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.30 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01090 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.42 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.77 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.63 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00480 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.71 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00470 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4272.00 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00440 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3792.04 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00220 0 - q 1 1 1.0000 10 2.0000 0 - -910.65 0.04143 2.2690 - 0.0928 -0.000000642 -714.9 -0.7161 - 0.0000000 584.00 8.96 -0.01530 1 847 0.00535 0.1267 - trd 1 1 1.0000 10 2.0000 0 - -907.01 0.04420 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02910 0 - crst 1 1 1.0000 10 2.0000 0 - -904.17 0.05096 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02720 0 - coe 1 1 1.0000 10 2.0000 0 - -907.00 0.03970 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00430 0 - stv 1 1 1.0000 10 2.0000 0 - -876.77 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00150 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.85 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00890 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2092.02 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00890 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.30 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00890 0 - macf 1 5 1.0000 3 2.0000 10 4.0000 0 - -2246.34 0.08000 3.6140 - 0.2000 0.000006252 -2996.4 -0.8884 - 0.0000193 2120.00 4.00 -0.00170 0 - mscf 2 5 2.0000 1 1.0000 10 4.0000 0 - -2061.50 0.08750 3.6490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1850.00 4.00 -0.00170 0 - fscf 2 4 2.0000 1 1.0000 10 4.0000 0 - -1402.50 0.14340 3.9140 - 0.1811 0.000018526 -2767.2 -0.5271 - 0.0000201 1850.00 4.00 -0.00170 0 - nacf 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -1965.62 0.11000 3.6310 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000210 1850.00 4.60 -0.00250 0 - cacf 1 7 1.0000 3 2.0000 10 4.0000 0 - -2325.60 0.08760 3.9760 - 0.1919 0.000009563 -3211.3 -0.6402 - 0.0000193 1900.00 4.00 -0.00210 0 - manal 1 5 3.0000 3 6.0000 10 12.0000 0 - -6796.63 0.25000 11.1660 - 0.6000 0.000018756 -8989.2 -2.6652 - 0.0000193 1840.00 4.00 -0.00220 0 - nanal 2 8 1.0000 5 2.0000 3 5.0000 1 1.0000 10 12.0000 0 - -6610.27 0.28000 11.3220 - 0.6727 0.000000106 -5992.8 -4.5399 - 0.0000201 1840.00 4.00 -0.00220 0 - msnal 1 5 6.0000 1 3.0000 10 12.0000 0 - -6172.38 0.27250 11.0610 - 0.6399 0.000008070 -4231.2 -4.4877 - 0.0000210 1850.00 4.00 -0.00220 0 - fsnal 1 4 6.0000 1 3.0000 10 12.0000 0 - -4146.00 0.44020 11.8560 - 0.5433 0.000055578 -8301.6 -1.5813 - 0.0000210 1850.00 4.00 -0.00220 0 - canal 1 7 1.0000 5 2.0000 3 6.0000 10 12.0000 0 - -6840.00 0.25760 11.1590 - 0.5919 0.000022067 -9204.1 -2.4170 - 0.0000193 1770.00 4.00 -0.00220 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13407.31 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00890 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2123.13 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00390 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.40 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01270 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.62 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000182 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.26 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00480 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.50 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00480 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10544.82 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.37 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00480 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.11 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01040 0 - lime 1 7 1.0000 10 1.0000 0 - -634.57 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00340 0 - ru 1 2 1.0000 10 2.0000 0 - -943.77 0.05060 1.8820 - 0.0809 0.000001658 -1243.9 -0.2111 - 0.0000224 2220.00 4.24 -0.00190 0 - per 1 5 1.0000 10 1.0000 0 - -601.60 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00240 0 - fper 1 4 1.0000 10 1.0000 0 - -262.15 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00320 0 - wu 1 4 1.0000 10 1.0000 0 - -262.44 0.06300 1.2060 - 0.0674 0.000003758 315.7 -0.3817 - 0.0000322 1520.00 4.00 -0.00320 0 - mang 1 6 1.0000 10 1.0000 0 - -385.58 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00270 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.19 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00170 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1468.45 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - hem 2 4 2.0000 10 3.0000 0 - -825.43 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00180 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1128.17 0.08300 2.8980 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2450.00 3.60 -0.00150 0 - bix 2 6 2.0000 10 3.0000 0 - -959.00 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00180 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.47 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00200 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.38 0.10650 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00490 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.98 0.07460 3.0860 - 0.1361 0.000001656 -2533.0 -0.2839 - 0.0000215 1700.00 8.30 -0.00490 2 8.31 0.0000 8.30 0.0000 1 0.50 - ilm 1 4 1.0000 2 1.0000 10 3.0000 0 - -1232.29 0.10750 3.1690 - 0.1253 0.000009938 -2458.1 -0.0259 - 0.0000240 1700.00 8.30 -0.00490 2 7.06 0.0000 7.05 0.0000 1 0.50 - bdy 1 16 1.0000 10 2.0000 0 - -1100.31 0.05040 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyT 1 16 1.0000 10 2.0000 0 - -1096.01 0.05340 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyC 1 16 1.0000 10 2.0000 0 - -1085.95 0.05720 2.4950 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - ten 1 18 1.0000 10 1.0000 0 - -156.10 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00200 0 - cup 1 18 2.0000 10 1.0000 0 - -170.60 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00430 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2300.08 0.08063 3.9780 - 0.2005 0.000006252 -2996.4 -0.8884 - 0.0000193 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1949.49 0.11390 4.0750 - 0.1849 0.000014170 -3674.8 -0.4040 - 0.0000206 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - mt 2 4 3.0000 10 4.0000 0 - -1114.22 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00220 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.21 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00220 1 665 0.01700 0.0000 - qnd 2 5 2.0000 2 1.0000 10 4.0000 0 - -2157.83 0.11170 4.5290 - 0.1617 0.000032860 -2382.2 -0.2786 - 0.0000263 1750.00 3.50 -0.00200 0 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1495.67 0.17100 4.6820 - 0.1295 0.000048696 -3739.0 0.6902 - 0.0000386 1470.00 4.00 -0.00272 2 1.00 0.0000 0.90 0.0000 1 0.50 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1764.17 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000260 1922.00 4.04 -0.00210 0 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.63 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01550 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.74 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00180 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.68 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00160 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.74 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00550 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.64 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00960 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.88 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00530 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.14 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00340 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.28 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00410 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.20 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00400 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.31 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00430 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.50 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02940 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.30 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02100 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.64 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00290 0 - trot 1 4 1.0000 17 1.0000 0 - -99.03 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.77 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.17 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00630 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -96.02 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00630 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.40 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00770 0 - iron 1 4 1.0000 0 - -0.00 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00310 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.00 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00220 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - 0.00 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00260 0 - gph 1 12 1.0000 0 - 0.00 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.89 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.00 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04800 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.81 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.51 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.53 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.81 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.00 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.00 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.54 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.30 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.41 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08300 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.99 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07200 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.20 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02780 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.33 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02780 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1632.15 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - eskL 1 19 2.0000 10 3.0000 0 - -1062.19 0.06330 3.7090 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - hemL 2 4 2.0000 10 3.0000 0 - -875.14 -0.03320 3.2208 - 0.2290 0.000000000 0.0 0.0000 - 0.0001953 230.00 4.00 -0.01740 -0.04600 0 - qL 1 1 1.0000 10 2.0000 0 - -921.01 0.01640 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -281.64 0.06660 1.3355 - 0.0650 0.000000000 0.0 0.0000 - 0.0006260 42.28 4.00 -0.09460 -0.01060 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.20 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02780 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1462.82 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03590 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.55 0.02250 3.9850 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 325.00 9.38 -0.03080 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.28 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03300 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.77 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03230 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.50 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02890 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.95 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03040 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.38 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03930 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3925.42 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08150 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2117.03 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02950 -0.00800 0 - lcL 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3068.53 0.10200 8.5900 - 0.2870 0.000000000 0.0 0.0000 - 0.0000670 175.00 7.00 -0.03940 -0.00000 0 - ruL 1 2 1.0000 10 2.0000 0 - -948.48 0.00100 1.7032 - 0.1118 0.000000000 0.0 0.0000 - 0.0002901 149.00 8.00 -0.03400 -0.03500 0 - bdyL 1 16 1.0000 10 2.0000 0 - -1031.87 0.04890 1.8300 - 0.0900 0.000000000 0.0 0.0000 - 0.0002000 149.00 8.00 -0.03400 -0.03000 0 - H+ 1 11 1.0000 14 -1.0000 0 - 0.00 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.08 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.02 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.30 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.17 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.30 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.96 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.42 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.23 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.23 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.85 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.78 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.62 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.13 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.03 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.88 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.06 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.28 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.08 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.48 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.34 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - -887.76 0.04635 1.8320 - 0.0000 0.000177500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0283 - HS- 1 11 1.0000 17 1.0000 14 1.0000 0 - -16.11 0.06820 2.0650 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0920 - HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 - -626.22 0.13975 3.3300 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0058 - SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 - -909.60 0.01883 1.3880 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.2680 - HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 - -889.10 0.12552 3.5200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0220 - - 0.4587 0.2860 0.0157 0.0356 -0.0359 0.1245 1.2439 0.6720 0.2720 0.0157 0.2692 0.0156 0.1516 0.0271 -0.0507 0 0.1516 -0.0067 0.1507 - 0.0029 0.6057 0 0.4029 0.0025 0.0280 -0.0735 -0.0276 0.0486 0.4511 -0.0255 0.2288 0.4327 -0.0383 -0.1778 -0.0307 -0.0307 - -0.0310 -0.0306 -0.0533 -0.0308 0.2194 -0.3162 -0.2805 0.1013 -0.0331 -0.0237 0.0883 -0.1005 -0.0715 -0.0715 -0.0482 -0.0252 - -0.0397 -0.0386 0.0143 -0.1197 -0.0034 -0.0858 0.1165 -0.0437 -0.1005 0.2594 0.2593 -0.0064 0.0095 0.8736 0.2032 0.3187 1.1426 - -0.0211 0.0149 0.0173 -0.0161 0.0068 0.3035 0.3035 0.3034 0.3035 0.0358 0.0358 0.0992 0.1455 0.0108 -0.0073 0 0.0156 0.0170 - -0.0583 0.0006 0.0243 0.0243 -0.0077 -0.0077 -0.0077 0.7650 0.0953 0.3558 0.5009 0.4590 0.0581 0.3929 0.1043 1.0807 0.1439 - 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0.0000223 1080.00 4.08 -0.00380 2 7.51 0.0900 7.50 0.0900 1 0.80 - ak 1 7 2.0000 5 1.0000 1 2.0000 10 7.0000 0 - -3865.49 0.21250 9.2540 - 0.3854 0.000003209 -247.5 -2.8899 - 0.0000257 1420.00 4.06 -0.00290 0 - rnk 3 7 3.0000 1 2.0000 10 7.0000 0 - -3943.74 0.21000 9.6510 - 0.3723 -0.000002893 -2462.4 -2.1813 - 0.0000328 950.00 4.09 -0.00430 0 - ty 5 7 5.0000 1 2.0000 12 2.0000 10 13.0000 0 - -6367.93 0.39000 17.0390 - 0.7417 -0.000005345 -1434.6 -5.8785 - 0.0000342 950.00 4.09 -0.00430 0 - crd 1 5 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -9163.13 0.40410 23.3220 - 0.9061 0.000000000 -7902.0 -6.2934 - 0.0000068 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - hcrd 1 5 2.0000 3 4.0000 1 5.0000 10 19.0000 11 2.0000 0 - -9448.14 0.48300 23.3220 - 0.9553 0.000000000 -8352.6 -6.3012 - 0.0000067 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - fcrd 2 4 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -8444.00 0.46100 23.7100 - 0.9240 0.000000000 -7039.4 -6.4396 - 0.0000067 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - mncrd 1 6 2.0000 3 4.0000 1 5.0000 10 18.0000 0 - -8692.11 0.47300 24.0270 - 0.8865 0.000000000 -8840.0 -5.5904 - 0.0000069 1290.00 4.10 -0.00310 2 36.71 0.1000 36.70 0.1000 2 1.50 - phA 7 5 7.0000 1 2.0000 10 14.0000 11 6.0000 0 - -7129.51 0.35050 15.4220 - 0.9620 -0.000011521 -4517.8 -7.7247 - 0.0000355 1450.00 4.06 -0.00280 0 - phD 1 5 1.0000 1 2.0000 10 6.0000 11 2.0000 0 - -2670.13 0.11120 5.1030 - 0.2946 0.000007944 -5008.7 -1.3355 - 0.0000379 1650.00 5.00 -0.00300 0 - phE 1 5 2.4000 1 1.2000 10 6.0000 11 2.4000 0 - -2931.12 0.16900 6.4350 - 0.3974 -0.000003533 -1344.4 -3.2902 - 0.0000379 930.00 5.00 -0.00540 0 - shB 10 5 10.0000 1 3.0000 10 18.0000 11 4.0000 0 - -9477.28 0.39600 18.6150 - 1.0777 0.000000642 -7407.4 -7.4287 - 0.0000356 1320.00 5.30 -0.00391 0 - sph 1 7 1.0000 2 1.0000 1 1.0000 10 5.0000 0 - -2596.81 0.12920 5.5650 - 0.2279 0.000002924 -3539.5 -0.8943 - 0.0000158 1017.00 9.85 -0.00970 1 485 0.00040 0.0050 - cstn 1 7 1.0000 1 2.0000 10 5.0000 0 - -2482.85 0.09950 4.8180 - 0.2056 0.000006034 -5517.7 -0.3526 - 0.0000158 1782.00 4.00 -0.00220 0 - zrc 2 16 1.0000 1 1.0000 10 4.0000 0 - -2035.16 0.08303 3.9260 - 0.2320 -0.000014405 0.0 -2.2382 - 0.0000125 2301.00 4.04 -0.00180 0 - zrt 2 16 1.0000 2 1.0000 10 4.0000 0 - -1993.60 0.10280 4.4200 - 0.2146 -0.000008226 190.3 -1.8204 - 0.0000125 2301.00 4.04 -0.00180 0 - tcn 2 2 1.0000 1 1.0000 10 4.0000 0 - -1763.15 0.08100 3.4930 - 0.2086 -0.000003669 113.0 -1.9069 - 0.0000125 2301.00 4.04 -0.00180 0 - en 1 5 2.0000 1 2.0000 10 6.0000 0 - -3089.93 0.13250 6.2620 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000227 1059.00 8.65 -0.00820 0 - pren 1 5 2.0000 1 2.0000 10 6.0000 0 - -3084.26 0.13700 6.4760 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000230 1059.00 8.65 -0.00820 0 - cen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3090.81 0.13200 6.2640 - 0.3060 -0.000003793 -3041.7 -1.8521 - 0.0000211 1059.00 8.65 -0.00820 0 - hen 1 5 2.0000 1 2.0000 10 6.0000 0 - -3082.43 0.13170 6.0990 - 0.3562 -0.000002990 -596.9 -3.1853 - 0.0000226 1500.00 5.50 -0.00360 0 - hfs 1 4 2.0000 1 2.0000 10 6.0000 0 - -2380.57 0.18900 6.4050 - 0.3987 -0.000006579 1290.1 -4.0580 - 0.0000237 1500.00 5.50 -0.00360 0 - fs 2 4 2.0000 1 2.0000 10 6.0000 0 - -2388.52 0.18990 6.5920 - 0.3987 -0.000006579 1290.1 -4.0580 - 0.0000326 1010.00 4.08 -0.00400 0 - mgts 1 5 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3200.57 0.12850 6.0500 - 0.3714 -0.000004082 -398.4 -3.5471 - 0.0000217 1028.00 8.55 -0.00830 0 - di 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3201.76 0.14290 6.6190 - 0.3145 0.000000041 -2745.9 -2.0201 - 0.0000273 1192.00 5.19 -0.00440 0 - hed 2 7 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2841.97 0.17500 6.7950 - 0.3402 0.000000812 -1047.8 -2.6467 - 0.0000238 1192.00 3.97 -0.00330 0 - jd 1 8 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3025.36 0.13350 6.0400 - 0.3194 0.000003616 -1173.9 -2.4695 - 0.0000210 1281.00 3.81 -0.00300 0 - kjd 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -2932.70 0.14124 6.4790 - 0.3162 0.000006905 -905.3 -2.4890 - 0.0000273 1450.00 5.00 -0.00340 0 - acm 1 8 1.0000 4 1.0000 1 2.0000 10 6.0000 0 - -2583.31 0.17060 6.4590 - 0.3071 0.000016758 -1685.5 -2.1258 - 0.0000211 1060.00 4.08 -0.00380 0 - kos 1 8 1.0000 19 1.0000 1 2.0000 10 6.0000 0 - -2744.89 0.14965 6.3090 - 0.3092 0.000005419 -664.6 -2.1766 - 0.0000194 1308.00 3.00 -0.00230 0 - cats 1 7 1.0000 3 2.0000 1 1.0000 10 6.0000 0 - -3310.02 0.13500 6.3560 - 0.3476 -0.000006974 -1781.6 -2.7575 - 0.0000208 1192.00 5.19 -0.00440 2 3.80 0.0100 3.80 0.0100 1 0.25 - caes 1 7 0.5000 3 1.0000 1 2.0000 10 6.0000 0 - -2997.68 0.12360 6.0500 - 0.3582 -0.000010213 -880.5 -3.3522 - 0.0000231 1192.00 5.19 -0.00440 0 - rhod 1 6 1.0000 1 1.0000 10 3.0000 0 - -1322.28 0.10050 3.4940 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000281 840.00 4.00 -0.00480 0 - pxmn 1 6 1.0000 1 1.0000 10 3.0000 0 - -1323.07 0.09930 3.4720 - 0.1384 0.000004088 -1936.0 -0.5389 - 0.0000280 840.00 4.00 -0.00480 0 - wo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1633.74 0.08250 3.9930 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000254 795.00 4.10 -0.00520 0 - pswo 1 7 1.0000 1 1.0000 10 3.0000 0 - -1627.94 0.08780 4.0080 - 0.1578 0.000000000 -967.3 -1.0754 - 0.0000285 1100.00 4.08 -0.00370 0 - wal 1 7 1.0000 1 1.0000 10 3.0000 0 - -1625.57 0.08450 3.7633 - 0.1593 0.000000000 -967.3 -1.0754 - 0.0000320 860.00 4.00 -0.00470 0 - tr 2 7 2.0000 5 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12304.22 0.55300 27.2700 - 1.2602 0.000003830 -11455.0 -8.2376 - 0.0000261 762.00 4.10 -0.00540 0 - fact 5 7 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10503.50 0.71000 28.4200 - 1.2900 0.000029992 -8447.5 -8.9470 - 0.0000288 760.00 4.10 -0.00540 0 - ts 2 7 2.0000 5 3.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12553.86 0.53300 26.7390 - 1.2448 0.000024348 -11965.0 -8.1121 - 0.0000266 760.00 4.10 -0.00540 0 - parg 4 8 1.0000 7 2.0000 5 4.0000 3 3.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12664.63 0.63500 27.1900 - 1.2802 0.000022997 -12359.5 -8.0658 - 0.0000280 912.00 4.09 -0.00450 0 - gl 2 8 2.0000 5 3.0000 3 2.0000 1 8.0000 10 24.0000 11 2.0000 0 - -11955.86 0.53000 25.9800 - 1.7175 -0.000121070 7075.0 -19.2720 - 0.0000158 883.00 4.09 -0.00460 0 - fgl 3 8 2.0000 3 2.0000 4 3.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10879.51 0.62400 26.5900 - 1.7629 -0.000118992 9423.7 -20.2071 - 0.0000183 890.00 4.09 -0.00460 0 - nyb 5 8 3.0000 5 3.0000 3 3.0000 1 7.0000 10 24.0000 11 2.0000 0 - -12165.33 0.62200 26.3140 - 1.7452 -0.000112162 6425.5 -19.1630 - 0.0000220 910.00 4.09 -0.00450 0 - rieb 2 8 2.0000 4 5.0000 1 8.0000 10 24.0000 11 2.0000 0 - -10024.05 0.69500 27.4900 - 1.7873 -0.000124882 9627.1 -20.2755 - 0.0000181 890.00 4.09 -0.00460 0 - anth 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12065.79 0.53700 26.5400 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - fanth 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9623.83 0.72500 27.8700 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 700.00 4.11 -0.00590 0 - cumm 2 5 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -12063.64 0.53800 26.3300 - 1.2773 0.000025825 -9704.6 -9.0747 - 0.0000252 700.00 4.11 -0.00590 0 - grun 7 4 7.0000 1 8.0000 10 24.0000 11 2.0000 0 - -9606.39 0.73500 27.8400 - 1.3831 0.000030669 -4224.7 -11.2576 - 0.0000274 648.00 4.12 -0.00640 0 - ged 5 5 5.0000 3 4.0000 1 6.0000 10 24.0000 11 2.0000 0 - -12306.55 0.53500 25.9560 - 1.3077 0.000023642 -9307.4 -9.7990 - 0.0000241 700.00 4.11 -0.00590 0 - spr4 4 5 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -11019.89 0.42550 19.9000 - 1.1331 -0.000007596 -8816.6 -8.1806 - 0.0000205 2500.00 4.04 -0.00160 0 - spr5 4 5 3.0000 3 10.0000 1 1.0000 10 20.0000 0 - -11134.52 0.41950 19.7500 - 1.1034 0.000001015 -10957.0 -7.4092 - 0.0000206 2500.00 4.04 -0.00160 0 - fspr 4 4 4.0000 3 8.0000 1 2.0000 10 20.0000 0 - -9657.66 0.48500 19.9230 - 1.1329 -0.000007348 -10420.2 -7.0366 - 0.0000196 2500.00 4.04 -0.00170 0 - mcar 1 5 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4770.91 0.22150 10.5900 - 0.6830 -0.000014054 291.0 -6.9764 - 0.0000243 525.00 4.14 -0.00790 0 - fcar 1 4 1.0000 3 2.0000 1 2.0000 10 10.0000 11 4.0000 0 - -4411.67 0.25110 10.6950 - 0.6866 -0.000012415 186.0 -6.8840 - 0.0000221 525.00 4.14 -0.00790 0 - deer 12 4 18.0000 1 12.0000 10 50.0000 11 10.0000 0 - -18339.78 1.65000 55.7400 - 3.1644 -0.000027883 -5039.1 -26.7210 - 0.0000275 630.00 4.12 -0.00650 0 - mu 2 9 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5976.52 0.29200 14.0830 - 0.7564 -0.000019840 -2170.0 -6.9792 - 0.0000307 490.00 4.15 -0.00850 0 - cel 1 9 1.0000 5 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5834.98 0.29000 13.9570 - 0.7412 -0.000018748 -2368.8 -6.6169 - 0.0000307 700.00 4.11 -0.00590 0 - fcel 1 9 1.0000 4 1.0000 3 1.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5468.88 0.33000 14.0700 - 0.7563 -0.000019147 -1586.1 -6.9287 - 0.0000318 700.00 4.11 -0.00590 0 - pa 1 8 1.0000 3 3.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5942.65 0.27700 13.2110 - 0.8030 -0.000031580 217.0 -8.1510 - 0.0000370 515.00 6.51 -0.01260 0 - ma 1 7 1.0000 3 4.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6241.92 0.26500 12.9640 - 0.7444 -0.000016800 -2074.4 -6.7832 - 0.0000233 1000.00 4.08 -0.00410 0 - phl 2 9 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6214.56 0.32600 14.9640 - 0.7703 -0.000036939 -2328.9 -6.5316 - 0.0000380 513.00 7.33 -0.01430 0 - ann 3 9 1.0000 4 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5141.04 0.42000 15.4320 - 0.8157 -0.000034861 19.8 -7.4667 - 0.0000380 513.00 7.33 -0.01430 0 - fbi 3 9 1.0000 4 1.0000 5 2.0000 3 2.0000 1 2.0000 10 12.0000 11 2.0000 0 - -5896.08 0.34870 15.0725 - 0.7918 -0.000038031 -1718.3 -6.8869 - 0.0000380 513.00 7.33 -0.01430 0 - obi 2 9 1.0000 5 2.0000 4 1.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5862.62 0.35733 15.1200 - 0.7854 -0.000036246 -1546.0 -6.8433 - 0.0000380 513.00 7.33 -0.01430 0 - mnbi 2 9 1.0000 6 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5475.44 0.43300 15.2640 - 0.8099 -0.000059213 -1514.4 -6.9987 - 0.0000380 530.00 7.33 -0.01430 0 - east 2 9 1.0000 5 2.0000 3 3.0000 1 2.0000 10 12.0000 11 2.0000 0 - -6329.98 0.31800 14.7380 - 0.7855 -0.000038031 -2130.3 -6.8937 - 0.0000380 530.00 7.33 -0.01430 0 - naph 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6164.58 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - tan 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5899.75 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - clin 2 5 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8908.79 0.43700 21.1400 - 1.1708 -0.000001508 -3825.8 -10.3150 - 0.0000204 870.00 4.09 -0.00470 0 - ames 2 5 4.0000 3 4.0000 1 2.0000 10 18.0000 11 8.0000 0 - -9039.76 0.41200 20.7100 - 1.1860 -0.000002599 -3627.2 -10.6770 - 0.0000200 870.00 4.09 -0.00470 0 - afchl 2 5 6.0000 1 4.0000 10 18.0000 11 8.0000 0 - -8727.82 0.43900 21.5700 - 1.1550 -0.000000417 -4024.4 -9.9529 - 0.0000204 870.00 4.09 -0.00470 0 - daph 3 4 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7118.39 0.58400 21.6200 - 1.1920 -0.000005940 -4826.4 -9.7683 - 0.0000227 870.00 4.09 -0.00470 0 - mnchl 2 6 5.0000 3 2.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7698.97 0.59500 22.5900 - 1.1365 -0.000005243 -5548.1 -8.9115 - 0.0000223 870.00 4.09 -0.00470 0 - sud 2 5 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -8626.32 0.39500 20.3000 - 1.4361 -0.000048749 -2748.5 -13.7640 - 0.0000199 870.00 4.09 -0.00470 0 - fsud 2 4 2.0000 3 4.0000 1 3.0000 10 18.0000 11 8.0000 0 - -7900.37 0.45600 20.4000 - 1.4663 -0.000047365 -1182.8 -14.3880 - 0.0000208 870.00 4.09 -0.00470 0 - prl 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5640.64 0.23900 12.8040 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - ta 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5896.70 0.25900 13.6650 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - fta 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4799.14 0.35200 14.2250 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - tats 2 5 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6000.79 0.25900 13.5100 - 0.5495 0.000036324 -8606.6 -2.5153 - 0.0000180 430.00 6.17 -0.01440 0 - tap 2 3 2.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5649.53 0.23500 13.4500 - 0.7845 -0.000042948 1251.0 -8.4959 - 0.0000450 370.00 10.00 -0.02710 0 - nta 1 8 1.0000 5 3.0000 3 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6163.41 0.31800 14.4500 - 0.7735 -0.000040229 -2597.9 -6.5126 - 0.0000328 513.00 7.33 -0.01430 0 - minn 2 4 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -4818.89 0.35500 14.8510 - 0.5797 0.000039494 -6459.3 -3.0881 - 0.0000180 430.00 6.17 -0.01440 0 - minm 2 5 3.0000 1 4.0000 10 12.0000 11 2.0000 0 - -5865.70 0.26390 14.2910 - 0.6222 0.000000000 -6385.5 -3.9163 - 0.0000180 430.00 6.17 -0.01440 0 - kao 2 3 2.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4122.08 0.20370 9.9340 - 0.4367 -0.000034295 -4055.9 -2.6991 - 0.0000251 645.00 4.12 -0.00640 0 - pre 1 7 2.0000 3 2.0000 1 3.0000 10 12.0000 11 2.0000 0 - -6202.04 0.29280 14.0260 - 0.7249 -0.000013865 -2059.0 -6.3239 - 0.0000158 1093.00 4.01 -0.00370 0 - fpre 1 7 2.0000 3 1.0000 4 1.0000 1 3.0000 10 12.0000 11 2.0000 0 - -5766.47 0.32000 14.8000 - 0.7371 -0.000016810 -1957.3 -6.3581 - 0.0000158 1093.00 4.01 -0.00370 0 - chr 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4360.72 0.22130 10.7460 - 0.6247 -0.000020770 -1721.8 -5.6194 - 0.0000220 628.00 4.00 -0.00640 0 - liz 3 5 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -4368.91 0.21200 10.6450 - 0.6147 -0.000020770 -1721.8 -5.6194 - 0.0000220 710.00 3.20 -0.00450 0 - glt 3 4 3.0000 1 2.0000 10 9.0000 11 4.0000 0 - -3297.37 0.31000 11.9800 - 0.5764 0.000002984 -3757.0 -4.1662 - 0.0000228 630.00 4.00 -0.00630 0 - fstp 5 9 0.5000 4 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -12550.93 0.93020 37.2390 - 1.9443 -0.000012289 -4840.2 -16.6350 - 0.0000368 513.00 7.33 -0.01430 0 - mstp 5 9 0.5000 5 5.0000 1 8.0000 3 2.0000 10 30.5000 11 12.5000 0 - -14286.40 0.84740 36.5770 - 1.8622 -0.000014018 -8983.1 -14.9230 - 0.0000371 513.00 7.33 -0.01430 0 - atg 48 5 48.0000 1 34.0000 10 147.0000 11 62.0000 0 - -71399.94 3.62000 175.4800 - 9.6210 -0.000091183 -35941.6 -83.0342 - 0.0000280 631.00 5.92 -0.00940 0 - ab 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3935.30 0.20740 10.0670 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000236 541.00 5.91 -0.01090 2 14.00 0.0420 13.00 0.0420 3 0.90 - abh 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3921.30 0.22430 10.1050 - 0.4520 -0.000013364 -1275.9 -3.9536 - 0.0000241 541.00 5.91 -0.01090 0 - mic 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3975.42 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 0 - san 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3966.77 0.21430 10.8710 - 0.4488 -0.000010075 -1007.3 -3.9731 - 0.0000166 583.00 4.02 -0.00690 2 8.65 0.0240 8.50 0.0240 3 0.80 - an 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4232.63 0.20050 10.0790 - 0.3705 0.000010010 -4339.1 -1.9606 - 0.0000141 860.00 4.09 -0.00480 2 42.01 0.1000 42.00 0.1000 1 2.00 - kcm 1 9 1.0000 3 1.0000 1 3.0000 10 9.0000 11 2.0000 0 - -4232.71 0.28150 11.4380 - 0.5365 -0.000010090 -980.4 -4.7350 - 0.0000321 425.00 2.00 -0.00470 0 - wa 1 9 2.0000 1 4.0000 10 9.0000 0 - -4272.00 0.25400 10.8440 - 0.4991 0.000000000 0.0 -4.3501 - 0.0000266 900.00 4.00 -0.00440 0 - hol 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3792.04 0.16620 7.1280 - 0.4176 -0.000003617 -4748.1 -2.8199 - 0.0000280 1800.00 4.00 -0.00220 0 - q 1 1 1.0000 10 2.0000 0 - -910.65 0.04143 2.2690 - 0.0928 -0.000000642 -714.9 -0.7161 - 0.0000000 584.00 8.96 -0.01530 1 847 0.00535 0.1267 - trd 1 1 1.0000 10 2.0000 0 - -907.01 0.04420 2.8000 - 0.0749 0.000003100 -1174.0 -0.2367 - 0.0000000 150.00 4.36 -0.02910 0 - crst 1 1 1.0000 10 2.0000 0 - -904.17 0.05096 2.7450 - 0.0727 0.000001304 -4129.0 0.0000 - 0.0000000 160.00 4.35 -0.02720 0 - coe 1 1 1.0000 10 2.0000 0 - -907.00 0.03970 2.0640 - 0.1078 -0.000003279 -190.3 -1.0416 - 0.0000123 979.00 4.19 -0.00430 0 - stv 1 1 1.0000 10 2.0000 0 - -876.77 0.02400 1.4010 - 0.0681 0.000006010 -1978.2 -0.0821 - 0.0000158 3090.00 4.60 -0.00150 0 - ne 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2094.85 0.12440 5.4190 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000463 465.00 4.16 -0.00890 1 467 0.01000 0.0800 - cg 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2092.02 0.11870 5.6030 - 0.1161 0.000086021 -1992.7 0.0000 - 0.0000450 465.00 4.16 -0.00890 0 - cgh 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2078.30 0.13500 5.6700 - 0.2292 0.000011876 0.0 -1.9707 - 0.0000467 465.00 4.16 -0.00890 0 - macf 1 5 1.0000 3 2.0000 10 4.0000 0 - -2246.34 0.08000 3.6140 - 0.2000 0.000006252 -2996.4 -0.8884 - 0.0000193 2120.00 4.00 -0.00170 0 - mscf 2 5 2.0000 1 1.0000 10 4.0000 0 - -2061.50 0.08750 3.6490 - 0.2133 0.000002690 -1410.4 -1.4959 - 0.0000201 1850.00 4.00 -0.00170 0 - fscf 2 4 2.0000 1 1.0000 10 4.0000 0 - -1402.50 0.14340 3.9140 - 0.1811 0.000018526 -2767.2 -0.5271 - 0.0000201 1850.00 4.00 -0.00170 0 - nacf 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -1965.62 0.11000 3.6310 - 0.2727 -0.000012398 0.0 -2.7631 - 0.0000210 1850.00 4.60 -0.00250 0 - cacf 1 7 1.0000 3 2.0000 10 4.0000 0 - -2325.60 0.08760 3.9760 - 0.1919 0.000009563 -3211.3 -0.6402 - 0.0000193 1900.00 4.00 -0.00210 0 - manal 1 5 3.0000 3 6.0000 10 12.0000 0 - -6796.63 0.25000 11.1660 - 0.6000 0.000018756 -8989.2 -2.6652 - 0.0000193 1840.00 4.00 -0.00220 0 - nanal 2 8 1.0000 5 2.0000 3 5.0000 1 1.0000 10 12.0000 0 - -6610.27 0.28000 11.3220 - 0.6727 0.000000106 -5992.8 -4.5399 - 0.0000201 1840.00 4.00 -0.00220 0 - msnal 1 5 6.0000 1 3.0000 10 12.0000 0 - -6172.38 0.27250 11.0610 - 0.6399 0.000008070 -4231.2 -4.4877 - 0.0000210 1850.00 4.00 -0.00220 0 - fsnal 1 4 6.0000 1 3.0000 10 12.0000 0 - -4146.00 0.44020 11.8560 - 0.5433 0.000055578 -8301.6 -1.5813 - 0.0000210 1850.00 4.00 -0.00220 0 - canal 1 7 1.0000 5 2.0000 3 6.0000 10 12.0000 0 - -6840.00 0.25760 11.1590 - 0.5919 0.000022067 -9204.1 -2.4170 - 0.0000193 1770.00 4.00 -0.00220 0 - sdl 1 8 8.0000 3 6.0000 1 6.0000 13 2.0000 10 24.0000 0 - -13407.31 0.91000 42.1300 - 1.5327 0.000047747 -2972.8 -12.4270 - 0.0000463 465.00 4.16 -0.00890 0 - kls 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2123.13 0.13600 6.0520 - 0.2420 -0.000004482 -895.8 -1.9358 - 0.0000316 514.00 2.00 -0.00390 0 - lc 1 9 1.0000 3 1.0000 1 2.0000 10 6.0000 0 - -3029.40 0.19850 8.8260 - 0.3698 -0.000016332 684.7 -3.6831 - 0.0000185 450.00 5.70 -0.01270 2 11.61 0.4000 11.60 0.4000 2 0.70 - me 4 7 4.0000 3 6.0000 1 6.0000 10 27.0000 12 1.0000 0 - -13841.62 0.75200 33.9850 - 1.3590 0.000036442 -8594.7 -9.5982 - 0.0000182 870.00 4.09 -0.00470 0 - wrk 1 7 1.0000 3 2.0000 1 4.0000 10 14.0000 11 4.0000 0 - -6662.25 0.38000 19.0400 - 0.8383 -0.000021460 -2272.0 -7.2923 - 0.0000149 860.00 4.09 -0.00480 0 - lmt 1 7 1.0000 3 2.0000 1 4.0000 10 16.0000 11 8.0000 0 - -7262.50 0.46500 20.3700 - 1.0134 -0.000021413 -2235.8 -8.8067 - 0.0000137 860.00 4.09 -0.00480 0 - heu 1 7 1.0000 3 2.0000 1 7.0000 10 24.0000 11 12.0000 0 - -10544.82 0.78300 31.7000 - 1.5048 -0.000033224 -2959.3 -13.2972 - 0.0000157 274.00 4.00 -0.01460 0 - stlb 1 7 1.0000 3 2.0000 1 7.0000 10 25.0000 11 14.0000 0 - -10896.37 0.71000 32.8700 - 1.5884 -0.000032043 -3071.6 -13.9669 - 0.0000151 860.00 4.09 -0.00480 0 - anl 1 8 1.0000 3 1.0000 1 2.0000 10 7.0000 11 2.0000 0 - -3307.11 0.23200 9.7400 - 0.6435 -0.000016067 9302.3 -9.1796 - 0.0000276 400.00 4.18 -0.01040 0 - lime 1 7 1.0000 10 1.0000 0 - -634.57 0.03810 1.6760 - 0.0524 0.000003673 -750.7 -0.0510 - 0.0000341 1130.00 3.87 -0.00340 0 - ru 1 2 1.0000 10 2.0000 0 - -943.77 0.05060 1.8820 - 0.0809 0.000001658 -1243.9 -0.2111 - 0.0000224 2220.00 4.24 -0.00190 0 - per 1 5 1.0000 10 1.0000 0 - -601.60 0.02650 1.1250 - 0.0605 0.000000362 -535.8 -0.2992 - 0.0000311 1616.00 3.95 -0.00240 0 - fper 1 4 1.0000 10 1.0000 0 - -262.15 0.05860 1.2060 - 0.0444 0.000008280 -1214.2 0.1852 - 0.0000322 1520.00 4.90 -0.00320 0 - wu 1 4 1.0000 10 1.0000 0 - -262.44 0.06300 1.2060 - 0.0674 0.000003758 315.7 -0.3817 - 0.0000322 1520.00 4.00 -0.00320 0 - mang 1 6 1.0000 10 1.0000 0 - -385.58 0.05970 1.3220 - 0.0598 0.000003600 -31.4 -0.2826 - 0.0000369 1645.00 4.46 -0.00270 0 - cor 2 3 2.0000 10 3.0000 0 - -1675.19 0.05090 2.5580 - 0.1395 0.000005890 -2460.6 -0.5892 - 0.0000180 2540.00 4.34 -0.00170 0 - mcor 1 5 1.0000 1 1.0000 10 3.0000 0 - -1468.45 0.05930 2.6350 - 0.1478 0.000002015 -2395.0 -0.8018 - 0.0000212 2110.00 4.55 -0.00220 0 - hem 2 4 2.0000 10 3.0000 0 - -825.43 0.08740 3.0270 - 0.1639 0.000000000 -2257.2 -0.6576 - 0.0000279 2230.00 4.04 -0.00180 1 955 0.01560 0.0000 - esk 2 19 2.0000 10 3.0000 0 - -1128.17 0.08300 2.8980 - 0.1190 0.000009496 -1442.0 -0.0034 - 0.0000159 2450.00 3.60 -0.00150 0 - bix 2 6 2.0000 10 3.0000 0 - -959.00 0.11370 3.1370 - 0.1451 0.000023534 721.6 -1.0084 - 0.0000291 2230.00 4.04 -0.00180 0 - NiO 1 15 1.0000 10 1.0000 0 - -239.47 0.03800 1.0970 - 0.0477 0.000007824 -392.5 0.0000 - 0.0000330 2000.00 3.94 -0.00200 1 520 0.00570 0.0000 - pnt 1 6 1.0000 2 1.0000 10 3.0000 0 - -1361.38 0.10650 3.2880 - 0.1435 0.000003373 -1940.7 -0.4076 - 0.0000240 1700.00 8.30 -0.00490 0 - geik 1 5 1.0000 2 1.0000 10 3.0000 0 - -1568.98 0.07460 3.0860 - 0.1361 0.000001656 -2533.0 -0.2839 - 0.0000215 1700.00 8.30 -0.00490 2 8.31 0.0000 8.30 0.0000 1 0.50 - ilm 1 4 1.0000 2 1.0000 10 3.0000 0 - -1232.29 0.10750 3.1690 - 0.1253 0.000009938 -2458.1 -0.0259 - 0.0000240 1700.00 8.30 -0.00490 2 7.06 0.0000 7.05 0.0000 1 0.50 - bdy 1 16 1.0000 10 2.0000 0 - -1100.31 0.05040 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyT 1 16 1.0000 10 2.0000 0 - -1096.01 0.05340 2.1150 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - bdyC 1 16 1.0000 10 2.0000 0 - -1085.95 0.05720 2.4950 - 0.0896 0.000000354 -853.1 -0.4137 - 0.0000200 953.00 3.88 -0.00410 0 - ten 1 18 1.0000 10 1.0000 0 - -156.10 0.04260 1.2220 - 0.0310 0.000013740 -1258.0 0.3693 - 0.0000357 2000.00 3.94 -0.00200 0 - cup 1 18 2.0000 10 1.0000 0 - -170.60 0.09240 2.3440 - 0.1103 0.000000000 0.0 -0.6748 - 0.0000333 1310.00 5.70 -0.00430 0 - sp 1 5 1.0000 3 2.0000 10 4.0000 0 - -2300.08 0.08063 3.9780 - 0.2005 0.000006252 -2996.4 -0.8884 - 0.0000193 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - herc 1 4 1.0000 3 2.0000 10 4.0000 0 - -1949.49 0.11390 4.0750 - 0.1849 0.000014170 -3674.8 -0.4040 - 0.0000206 1922.00 4.04 -0.00210 2 13.93 0.0000 -3.60 0.0000 2 -0.50 - mt 2 4 3.0000 10 4.0000 0 - -1114.22 0.14690 4.4520 - 0.2625 -0.000007205 -1926.2 -1.6557 - 0.0000371 1857.00 4.05 -0.00220 1 848 0.03500 0.0000 - mft 2 5 1.0000 4 2.0000 10 4.0000 0 - -1442.21 0.12100 4.4570 - 0.2705 -0.000007505 -999.2 -2.0224 - 0.0000363 1857.00 4.05 -0.00220 1 665 0.01700 0.0000 - qnd 2 5 2.0000 2 1.0000 10 4.0000 0 - -2157.83 0.11170 4.5290 - 0.1617 0.000032860 -2382.2 -0.2786 - 0.0000263 1470.00 4.00 -0.00272 0 - usp 2 4 2.0000 2 1.0000 10 4.0000 0 - -1495.67 0.17100 4.6820 - 0.1295 0.000048696 -3739.0 0.6902 - 0.0000386 1470.00 4.00 -0.00272 2 1.00 0.0000 0.90 0.0000 1 0.50 - picr 1 5 1.0000 19 2.0000 10 4.0000 0 - -1764.17 0.11830 4.3560 - 0.1961 0.000005398 -3126.0 -0.6169 - 0.0000260 1922.00 4.04 -0.00210 0 - br 1 5 1.0000 10 2.0000 11 2.0000 0 - -925.63 0.06320 2.4630 - 0.1584 -0.000004076 -1052.3 -1.1713 - 0.0000620 415.00 6.45 -0.01550 0 - dsp 1 3 1.0000 10 2.0000 11 1.0000 0 - -999.74 0.03450 1.7860 - 0.1451 0.000008709 584.4 -1.7411 - 0.0000357 2280.00 4.04 -0.00180 0 - gth 1 4 1.0000 10 2.0000 11 1.0000 0 - -561.68 0.06030 2.0820 - 0.1393 0.000000147 -212.7 -1.0778 - 0.0000435 2500.00 4.03 -0.00160 0 - cc 1 7 1.0000 12 1.0000 10 3.0000 0 - -1207.74 0.09250 3.6890 - 0.1409 0.000005029 -950.7 -0.8584 - 0.0000252 733.00 4.06 -0.00550 1 1240 0.01000 0.0400 - arag 1 7 1.0000 10 3.0000 12 1.0000 0 - -1207.64 0.08980 3.4150 - 0.1671 0.000010695 162.0 -1.5649 - 0.0000614 614.00 5.87 -0.00960 0 - mag 1 5 1.0000 10 3.0000 12 1.0000 0 - -1110.88 0.06550 2.8030 - 0.1864 -0.000003772 0.0 -1.8862 - 0.0000338 1028.00 5.41 -0.00530 0 - sid 1 4 1.0000 12 1.0000 10 3.0000 0 - -762.14 0.09330 2.9430 - 0.1684 0.000000000 0.0 -1.4836 - 0.0000439 1200.00 4.07 -0.00340 0 - rhc 1 6 1.0000 12 1.0000 10 3.0000 0 - -892.28 0.09800 3.1070 - 0.1695 0.000000000 0.0 -1.5343 - 0.0000244 953.00 3.88 -0.00410 0 - dol 1 7 1.0000 5 1.0000 10 6.0000 12 2.0000 0 - -2326.20 0.15610 6.4290 - 0.3589 -0.000004905 0.0 -3.4562 - 0.0000328 943.00 3.74 -0.00400 2 11.91 0.0160 11.90 0.0160 1 1.00 - ank 1 7 1.0000 4 1.0000 10 6.0000 12 2.0000 0 - -1971.31 0.18846 6.6060 - 0.3410 -0.000001161 0.0 -3.0548 - 0.0000346 914.00 3.88 -0.00430 2 11.91 0.0160 11.90 0.0160 1 1.00 - syv 1 9 1.0000 13 1.0000 0 - -436.50 0.08260 3.7520 - 0.0462 0.000017970 0.0 0.0000 - 0.0001109 170.00 5.00 -0.02940 0 - hlt 1 8 1.0000 13 1.0000 0 - -411.30 0.07210 2.7020 - 0.0452 0.000017970 0.0 0.0000 - 0.0001147 238.00 5.00 -0.02100 0 - pyr 1 4 1.0000 17 2.0000 0 - -171.64 0.05290 2.3940 - 0.0373 0.000026715 -1817.0 0.6493 - 0.0000310 1395.00 4.09 -0.00290 0 - trot 1 4 1.0000 17 1.0000 0 - -99.03 0.06550 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000568 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - tro 1 4 1.0000 17 1.0000 0 - -97.77 0.07080 1.8190 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000573 658.00 4.17 -0.00630 1 598 0.01200 0.0410 - lot 1 4 1.0000 17 1.0000 0 - -102.17 0.06000 1.8180 - 0.0502 0.000011052 -940.0 0.0000 - 0.0000493 658.00 4.17 -0.00630 1 420 0.01000 0.0000 - trov 1 4 0.8750 17 1.0000 0 - -96.02 0.05750 1.7380 - 0.0511 0.000008307 -669.7 0.0000 - 0.0000594 658.00 4.17 -0.00630 1 595 0.01000 0.0160 - any 1 7 1.0000 17 1.0000 10 4.0000 0 - -1434.40 0.10690 4.5940 - 0.1287 0.000048545 -1223.0 -0.5605 - 0.0000418 543.80 4.19 -0.00770 0 - iron 1 4 1.0000 0 - -0.00 0.02709 0.7090 - 0.0462 0.000005159 723.1 -0.5562 - 0.0000356 1640.00 5.16 -0.00310 1 1042 0.00830 0.0000 - Ni 1 15 1.0000 0 - 0.00 0.02987 0.6590 - 0.0498 0.000000000 585.9 -0.5339 - 0.0000428 1905.00 4.25 -0.00220 1 631 0.00300 0.0000 - Cu 1 18 1.0000 0 - 0.00 0.03314 0.7110 - 0.0124 0.000009220 -379.9 0.2335 - 0.0000358 1625.00 4.24 -0.00260 0 - gph 1 12 1.0000 0 - 0.00 0.00576 0.5300 - 0.0343 0.000000000 -240.7 -0.4038 - 0.0000165 312.00 3.90 -0.01250 0 - diam 1 12 1.0000 0 - 1.89 0.00236 0.3420 - 0.0400 0.000000000 -28.5 -0.5805 - 0.0000040 4465.00 1.61 -0.00036 0 - S 1 17 1.0000 0 - 0.00 0.03205 1.5510 - 0.0566 -0.000004557 638.0 -0.6818 - 0.0000640 145.00 7.00 -0.04800 0 - H2O 1 11 2.0000 10 1.0000 0 - -241.81 0.18880 0.0000 - 0.0401 0.000008656 487.5 -0.2512 - 0.0000000 0.00 0.00 0.00000 0 - CO2 1 12 1.0000 10 2.0000 0 - -393.51 0.21370 0.0000 - 0.0878 -0.000002644 706.4 -0.9989 - 0.0000000 0.00 0.00 0.00000 0 - CO 1 12 1.0000 10 1.0000 0 - -110.53 0.19767 0.0000 - 0.0457 -0.000000097 662.7 -0.4147 - 0.0000000 0.00 0.00 0.00000 0 - CH4 1 12 1.0000 11 4.0000 0 - -74.81 0.18626 0.0000 - 0.1501 0.000002063 3427.7 -2.6504 - 0.0000000 0.00 0.00 0.00000 0 - O2 1 10 2.0000 0 - -0.00 0.20520 0.0000 - 0.0483 -0.000000691 499.2 -0.4207 - 0.0000000 0.00 0.00 0.00000 0 - H2 1 11 2.0000 0 - 0.00 0.13070 0.0000 - 0.0233 0.000004627 0.0 0.0763 - 0.0000000 0.00 0.00 0.00000 0 - S2 1 17 2.0000 0 - 128.54 0.23100 0.0000 - 0.0371 0.000002398 -161.0 -0.0650 - 0.0000000 0.00 0.00 0.00000 0 - H2S 1 11 2.0000 17 1.0000 0 - -20.30 0.20577 0.0000 - 0.0474 0.000010240 615.9 -0.3978 - 0.0000000 0.00 0.00 0.00000 0 - syvL 1 9 1.0000 13 1.0000 0 - -417.41 0.09450 3.8220 - 0.0669 0.000000000 0.0 0.0000 - 0.0003010 56.00 4.65 -0.08300 -0.02000 0 - hltL 1 8 1.0000 13 1.0000 0 - -392.99 0.08010 2.9380 - 0.0720 -0.000003223 0.0 0.0000 - 0.0002950 64.00 4.61 -0.07200 -0.01500 0 - perL 1 5 1.0000 10 1.0000 0 - -654.20 -0.06430 0.8390 - 0.0990 0.000000000 0.0 0.0000 - 0.0002260 362.00 10.06 -0.02780 -0.04100 0 - limL 1 7 1.0000 10 1.0000 0 - -692.33 -0.04750 1.3030 - 0.0990 0.000000000 0.0 0.0000 - 0.0001750 362.00 10.06 -0.02780 -0.04100 0 - corL 1 3 2.0000 10 3.0000 0 - -1632.15 0.01490 3.3690 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - eskL 1 19 2.0000 10 3.0000 0 - -1062.19 0.06330 3.7090 - 0.1576 0.000000000 0.0 0.0000 - 0.0000703 150.00 6.00 0.04000 -0.03500 0 - hemL 2 4 2.0000 10 3.0000 0 - -875.14 -0.03320 3.2208 - 0.2290 0.000000000 0.0 0.0000 - 0.0001953 230.00 4.00 -0.01740 -0.04600 0 - qL 1 1 1.0000 10 2.0000 0 - -921.01 0.01640 2.7300 - 0.0825 0.000000000 0.0 0.0000 - 0.0000000 220.00 9.46 -0.04300 -0.03500 0 - h2oL 1 11 2.0000 10 1.0000 0 - -281.64 0.06660 1.3355 - 0.0650 0.000000000 0.0 0.0000 - 0.0006260 42.28 4.00 -0.09460 -0.01060 0 - foL 2 5 2.0000 1 1.0000 10 4.0000 0 - -2237.20 -0.06200 4.3120 - 0.2694 0.000000000 0.0 0.0000 - 0.0000920 362.00 10.06 -0.02780 -0.04400 0 - faL 2 4 2.0000 1 1.0000 10 4.0000 0 - -1462.82 0.09600 4.6770 - 0.2437 0.000000000 0.0 0.0000 - 0.0001071 290.00 10.42 -0.03590 -0.05500 0 - woL 1 7 1.0000 1 1.0000 10 3.0000 0 - -1642.55 0.02250 3.9850 - 0.1674 0.000000000 0.0 0.0000 - 0.0000669 325.00 9.38 -0.03080 -0.02000 0 - enL 1 5 2.0000 1 2.0000 10 6.0000 0 - -3096.28 -0.00400 6.9840 - 0.3536 0.000000000 0.0 0.0000 - 0.0000681 218.00 7.20 -0.03300 -0.02400 0 - diL 1 7 1.0000 5 1.0000 1 2.0000 10 6.0000 0 - -3193.77 0.04210 7.2880 - 0.3340 0.000000000 0.0 0.0000 - 0.0000851 249.00 8.04 -0.03230 -0.03730 0 - silL 1 3 2.0000 1 1.0000 10 5.0000 0 - -2593.50 0.01000 6.0510 - 0.2530 0.000000000 0.0 0.0000 - 0.0000408 220.00 6.36 -0.02890 -0.02900 0 - anL 1 7 1.0000 3 2.0000 1 2.0000 10 8.0000 0 - -4277.95 0.02900 10.0140 - 0.4300 0.000000000 0.0 0.0000 - 0.0000514 210.00 6.38 -0.03040 -0.05500 0 - kspL 1 9 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3985.38 0.12920 11.4310 - 0.3680 0.000000000 0.0 0.0000 - 0.0000493 173.00 6.84 -0.03930 -0.00900 0 - abL 1 8 1.0000 3 1.0000 1 3.0000 10 8.0000 0 - -3925.42 0.14990 10.8580 - 0.3580 0.000000000 0.0 0.0000 - 0.0000337 176.00 14.35 -0.08150 -0.02600 0 - neL 1 8 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2117.03 0.05290 5.2000 - 0.2165 0.000000000 0.0 0.0000 - 0.0001370 250.00 7.37 -0.02950 -0.00800 0 - ksL 1 9 1.0000 3 1.0000 1 1.0000 10 4.0000 0 - -2149.32 0.05760 6.0818 - 0.2170 0.000000000 0.0 0.0000 - 0.0000700 250.00 8.37 -0.02950 -0.00900 0 - ruL 1 2 1.0000 10 2.0000 0 - -948.48 0.00100 1.7032 - 0.1118 0.000000000 0.0 0.0000 - 0.0002901 149.00 8.00 -0.03400 -0.03500 0 - bdyL 1 16 1.0000 10 2.0000 0 - -1031.87 0.04890 1.8300 - 0.0900 0.000000000 0.0 0.0000 - 0.0002000 149.00 8.00 -0.03400 -0.03000 0 - H+ 1 11 1.0000 14 -1.0000 0 - 0.00 0.00000 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0000 - Cl- 1 13 1.0000 14 1.0000 0 - -167.08 0.05673 1.7790 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1414 - OH- 1 10 1.0000 11 1.0000 14 1.0000 0 - -230.02 -0.01071 -0.4180 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1372 - Na+ 1 8 1.0000 14 -1.0000 0 - -240.30 0.05840 -0.1110 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0306 - K+ 1 9 1.0000 14 -1.0000 0 - -252.17 0.10104 0.9060 - 0.0000 0.000072700 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0072 - Ca++ 1 7 1.0000 14 -2.0000 0 - -543.30 -0.05650 -1.8060 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0463 - Mg++ 1 5 1.0000 14 -2.0000 0 - -465.96 -0.13810 -2.1550 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0265 - Fe++ 1 4 1.0000 14 -2.0000 0 - -90.42 -0.10711 -2.2200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0339 - Al+++ 1 3 1.0000 14 -3.0000 0 - -527.23 -0.31630 -4.4400 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.1427 - CO3-- 1 12 1.0000 10 3.0000 14 2.0000 0 - -675.23 -0.05000 -0.5020 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.2908 - AlOH3 1 3 1.0000 10 3.0000 11 3.0000 0 - -1251.85 0.05360 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1015 - AlOH4- 1 3 1.0000 10 4.0000 11 4.0000 14 1.0000 0 - -1495.78 0.12690 0.0000 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0965 - KOH 1 9 1.0000 10 1.0000 11 1.0000 0 - -473.62 0.10962 -0.8000 - 0.0000 0.000094500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0293 - HCl 1 11 1.0000 13 1.0000 0 - -162.13 0.05673 1.7790 - 0.0000 0.000090300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0540 - KCl 1 9 1.0000 13 1.0000 0 - -400.03 0.18481 4.4090 - 0.0000 0.000054300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0380 - NaCl 1 8 1.0000 13 1.0000 0 - -399.88 0.12609 2.2260 - 0.0000 0.000191300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0020 - CaCl2 1 7 1.0000 13 2.0000 0 - -877.06 0.04600 3.2600 - 0.0000 0.000136900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0343 - CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 - -701.28 0.02736 0.5740 - 0.0000 -0.000069000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0400 - MgCl2 1 5 1.0000 13 2.0000 0 - -796.08 -0.02243 2.9200 - 0.0000 0.000239900 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0186 - MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 - -632.48 -0.08137 0.1260 - 0.0000 -0.000046200 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.1126 - FeCl2 1 4 1.0000 13 2.0000 0 - -375.34 0.10988 2.7000 - 0.0000 0.000450300 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0124 - aqSi 1 1 1.0000 10 2.0000 0 - -887.76 0.04635 1.8320 - 0.0000 0.000177500 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0283 - HS- 1 11 1.0000 17 1.0000 14 1.0000 0 - -16.11 0.06820 2.0650 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0920 - HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 - -626.22 0.13975 3.3300 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 -0.0058 - SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 - -909.60 0.01883 1.3880 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.2680 - HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 - -889.10 0.12552 3.5200 - 0.0000 0.000000000 0.0 0.0000 - 0.0000000 0.00 0.00 0.00000 -1 0.0220 - - 0.4584 0.2863 0.0157 0.0356 -0.0359 0.1246 1.2450 0.6726 0.2723 0.0157 0.2695 0.0156 0.1517 0.0271 -0.0507 0 0.1517 -0.0067 0.1509 - 0.0029 0.6062 0 0.4033 0.0025 0.0280 -0.0735 -0.0276 0.0487 0.4516 -0.0255 0.2290 0.4331 -0.0383 -0.1779 -0.0307 -0.0307 - -0.0310 -0.0307 -0.0534 -0.0308 0.2196 -0.3165 -0.2808 0.1014 -0.0332 -0.0237 0.0884 -0.1006 -0.0716 -0.0716 -0.0483 -0.0252 - -0.0397 -0.0386 0.0143 -0.1198 -0.0034 -0.0859 0.1166 -0.0437 -0.1006 0.2597 0.2596 -0.0064 0.0095 0.8744 0.2034 0.3190 1.1436 - -0.0211 0.0149 0.0173 -0.0161 0.0068 0.3037 0.3037 0.3037 0.3037 0.0358 0.0358 0.0993 0.1456 0.0108 -0.0073 0 0.0156 0.0170 - -0.0583 0.0006 0.0243 0.0243 -0.0078 -0.0078 -0.0077 0.7657 0.0953 0.3561 0.5014 0.4594 0.0582 0.3933 0.1044 1.0817 0.1440 - 1.0817 0.1454 0.6741 0.3596 0.1555 -0.1754 0.1205 -0.0136 0.2009 -0.1226 0.0796 -0.0540 -0.0385 -0.0893 0.3228 -0.0781 0 - 0 -0.0525 0.1205 0.4154 0.4730 0.6695 0.4649 0.8740 -0.0011 0.0440 0.2209 -0.0473 0.0292 0.4740 0.0705 0.2719 0.0292 0.4059 - 0.0737 0.4548 -0.0110 -0.0461 -0.0228 0.4404 0.4403 0.0334 0.0449 0.7154 7.0448 0.0123 0.0123 -0.0716 -0.0716 -0.0385 -0.0717 - -0.1327 -0.0716 0.0201 0.0201 0.0201 0.0201 0.0320 -0.0241 -0.0241 -0.0241 0.0464 0.2488 0 -0.0228 0 0 0 0 0 0 -0.1445 -0.1090 - -0.0903 -0.1438 0.0015 0.0014 0.0615 0.0614 -0.0079 -0.0233 -0.0133 0.0972 -0.0167 -0.0018 -0.0050 -0.0507 0.1517 -0.0043 - -0.0023 0 0 -0.0056 0.1083 -0.0155 -0.0052 -0.0051 -0.0051 0 0 0.0801 -0.0533 -0.0067 0.0415 0.2054 -0.0143 0.1286 0.1000 - -0.0256 -0.0022 -0.0284 -0.0284 0.1239 -0.0031 0.0001 0.0945 -0.0317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.0003 0 0 0 0 - 0 0 0 0 0.0972 -0.0233 -0.0067 -0.0023 -0.0043 0.0201 -0.0001 0.2863 0.0157 -0.0078 0.3037 0.1456 -0.0307 -0.0385 -0.0716 - 0.0123 -0.0241 -0.1090 -0.0133 -0.0051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 0 0 0 0 0.3940 0.0328 -0.0005 0.0076 - 0.0503 0.0188 0.0175 0.3940 0.0179 0.3929 0.0330 0.2202 -0.0696 0 0.0330 0.0243 0.0332 0.0255 0.1316 0 0.0274 0.5552 0.0569 - -0.0011 0.3624 0.9318 0.0972 0.0728 0.1895 0.2919 0.5611 -0.0350 -0.0189 -0.0190 -0.0183 -0.0191 -0.0617 -0.0190 -0.3194 - 0.3839 -0.2801 -0.0368 0.1384 -0.0269 0.0073 -0.0254 -0.0135 -0.0136 0.1704 0.3530 0.0182 0.0010 -0.0057 0.1698 1.0899 -0.0717 - 0.0316 0.0236 -0.0254 0.0776 0.0776 0.4318 0.0973 -0.0067 0.0776 0.0217 0.0099 -0.0057 0.0749 0.0384 -0.0386 0.0246 0.0649 - 0.0649 0.0649 0.0649 0.4448 0.4448 -0.0374 0.0558 0.2454 -0.0049 0 0.1770 0.0299 -0.0468 0.0461 0.0371 0.0371 0.0242 0.0241 - 0.0242 0.2591 1.2087 0.0516 0.0033 0.1375 0.7070 -0.0182 1.0311 0.2773 1.6069 0.2773 1.6075 0.0733 -0.2486 -0.3508 0.5000 - 0.0132 0.1887 3.5296 -0.0601 0.0420 0.2179 -0.0243 -0.0689 -0.0433 0.4915 0 0 -0.0138 -0.1455 -0.0050 0.1465 -0.0070 -0.1095 - 0.0954 0.8706 0.0421 -0.0243 0.3268 0.1319 0.1474 0.6730 0.0454 0.1340 -0.0104 0.7179 0.2030 0.0302 0.0246 0.2086 0.0464 - 0.0464 0.6163 1.0921 0.2145 0.8697 0.0452 0.0453 0.0096 0.0096 -0.0005 0.0095 -0.0126 0.0096 0.0508 0.0508 0.0508 0.0507 - 0.0486 -0.0521 -0.0520 -0.0521 -0.0819 0.0206 0 -0.0310 0 0 0 0 0 0 -0.3125 -0.0900 -0.0402 -0.0258 0.1015 0.1019 0.2542 - 0.2541 -0.0055 -0.0240 -0.0262 -0.0123 0.1733 0.1180 -0.0029 -0.0696 0.0329 0.2934 0.0003 0 -0.0022 -0.0300 -0.0412 0.1288 - -0.0115 -0.0116 -0.0116 0 0 -0.0872 0.0884 0.4514 0.0847 -0.0535 0.1189 -0.0175 -0.0126 -0.0354 0.1464 -0.0246 -0.0246 -0.0154 - 0.1562 -0.0031 -0.0399 0.1317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0 0 0 0 0 0 0 0 -0.0123 -0.0240 -0.0091 0.0003 0.2934 - 0.0508 0 0.0157 0.3940 0.0241 0.0649 0.0558 -0.0190 -0.0005 0.0096 0.0453 -0.0521 -0.0900 -0.0262 -0.0116 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 0 0 0 0 1.0239 0.0043 0.0198 0.1265 0.0553 0.0303 0.0328 0.0292 0.0327 0.0385 0.0412 -0.0555 - 0 0.0385 0.0238 0.0382 0.0047 0.1538 0 0.0599 0.0581 1.4950 0.0134 0.0602 0.1035 0.1154 0.0692 0.1809 0.2755 0.1794 0.0815 - -0.0129 -0.0129 -0.0130 -0.0130 -0.0481 -0.0130 -0.1964 -0.1995 1.7171 -0.0167 -0.0179 0.4616 0.0240 -0.0141 0.0052 0.0052 - 0.0287 0.0521 0.5073 0.0100 0.0344 0.0334 0.1505 -0.0518 0.0429 0.0274 -0.0178 0.0932 0.0932 0.0924 1.0499 0.0241 0.0932 - 0.0335 -0.0012 0.0143 0.0668 0.0331 -0.0185 0.0337 0.0773 0.0773 0.0773 0.0773 0.0755 0.0755 -0.0174 0.0621 0.0609 -0.0045 - 0 0.0185 0.0233 -0.0325 0.0476 0.4809 0.4809 0.0231 0.0231 0.0231 0.2822 0.2775 0.0927 0.0600 0.1488 0.1457 0.0178 0.1932 - 0.3125 0.3062 0.3125 0.3067 0.1235 -0.1537 -0.2482 -0.1568 0.0255 0.0245 0.4264 -0.0534 0.0406 0.0400 -0.0179 -0.0455 -0.0098 - -0.0118 0 0 1.4253 -0.1039 0.0285 0.1575 0.0530 -0.0417 0.1477 0.0485 2.4449 0.0083 0.0065 0.1136 0.1579 0.1544 0.0639 - 0.1148 0.0250 0.1558 0.1517 0.0282 0.0330 0.0564 0.0765 0.0765 0.0705 0.2125 0.2170 1.2711 0.0375 0.0376 0.0022 0.0022 0.0101 - 0.0021 -0.0253 0.0022 0.0426 0.0426 0.0426 0.0426 0.0470 -0.0438 -0.0438 -0.0438 -0.0727 0.0213 0 -0.0299 0 0 0 0 0 0 -0.2627 - 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 2.4759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 0 0 0 0 0 0 0 0 0 0 0 0 - 0 0 0 1.1004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 0 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 0 0 0 - 0 0 0 0 0 0 0 0 1.3315 0 0 0 0 0 0 0 0 0 0 1.5846 0 0 0 0 0 0 0 0 0 2.8170 0 0 0 0 0 0 0 0 4.8527 0 0 0 0 0 0 0 0.7042 - 0 0 0 0 0 0 9.9035 0 0 0 0 0 0.4250 0 0 0 0 27.5097 0 0 0 27.5097 0 0 27.5097 0 27.5097 - -tc-ds634a.txt produced at 16.52 on Sun 13 Nov,2022 (sigfit = 1.049) diff --git a/ref_database/TC_634/tc-ig50NCKFMASTOCr.txt b/ref_database/TC_634/tc-ig50NCKFMASTOCr.txt deleted file mode 100755 index 9b739206..00000000 --- a/ref_database/TC_634/tc-ig50NCKFMASTOCr.txt +++ /dev/null @@ -1,1269 +0,0 @@ -header -% ==================================================================== -% IGNEOUS SET in NCKFMASTOCr -% -% with NEW PLAG from 2021 -% ==================================================================== -header - -liq 11 1 - -verbatim -% ================================================================= -% Silicate melt (anhydrous): KNCFMASTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. -% Journal of Petrology 59, 881-900. DOI: 10.1093/petrology/egy048. -% -% E-m Formula Mixing sites -% M F A -% Al Ca Mg_4 Fe_4 AlSi_2 AlSi Si Si_2 Si_4 Cr Ti Fe3 CaAl_2Si Na K -% q4L Si4O8 0 0 0 0 1 0 0 0 0 -% sl1L Al2SiO5 1 0 0 0 0 1 0 0 0 0 0 0 0 -% wo1L CaSiO3 0 1 0 0 0 0 1 0 0 0 0 0 0 -% fo2L Mg4Si2O8 0 0 1 0 0 0 0 1 0 0 0 0 0 -% fa2L Fe4Si2O8 0 0 0 1 0 0 0 1 0 0 0 0 0 -% jdL NaAlSi2O6 1 0 0 0 0 0 0 0 0 1 0 -% hmL FeO1.5 0 0 0 0 0 0 0 1 0 -% ekL CrO1.5 0 0 0 0 0 1 0 0 0 -% tiL TiO2 0 0 0 0 0 0 1 0 0 -% kjL KAlSi2O6 1 0 0 0 0 0 0 0 0 0 1 -% ctL CaAl2SiO6* 0 0 0 0 0 0 0 0 1 - modifies speciation -% -% wo -> CaSiO3 / denom -% sl -> Al2SiO5 / denom -% fo -> Mg4Si2O8 / denom -% fa -> Fe4Si2O8 / denom -% jd -> NaAlSi2O6 / denom -% hm -> FeO1.5 / denom -% ek -> CrO1.5 / denom -% ti -> TiO2 / denom -% kj -> KAlSi2O6 / denom -% yctL -> CaAl2SiO6 / denom - speciation variable -% -% where denom = Si4O8 + Al2SiO5 + CaSiO3 + Mg4Si2O8 + Fe4Si2O8 + -% NaAlSi2O6 + FeO1.5 + CrO1.5 + TiO2 + KAlSi2O6 + CaAl2SiO6 -% -% *The CaAl2SiO6 species, ctL, is made via the reaction ctL = woL + sl1L - 1/4 q4L -% -% -------------------------------------------------- -verbatim - - wo(L) 0.2 - sl(L) 0.2 - fo(L) 0.1 - fa(L) 0.1 - jd(L) 0.05 - hm(L) 0.001 - ek(L) 0.001 - ti(L) 0.001 - kj(L) 0.001 - yct(L) 0.001 isQ % isQ = this is an order variable - - -%------------------------------------------------------------------- - -p(q4L) 2 1 1 9 -1 wo -1 sl -1 jd -1 fa -1 fo -1 hm -1 ek -1 ti -1 kj - 2 0 1 1/4 yct 4 9 -3 ek -3 fa -3 fo -3 hm -3 jd -3 kj -3 sl -3 ti -3 wo - -p(sl1L) 3 1 0 1 1 sl - 2 0 1 3/4 yct 0 1 1 sl - 1 0 1 -1 yct -p(wo1L) 3 1 0 1 1 wo - 2 0 1 3/4 yct 0 1 1 wo - 1 0 1 -1 yct -p(fo2L) 2 1 0 1 1 fo - 2 0 1 3/4 yct 0 1 1 fo -p(fa2L) 2 1 0 1 1 fa - 2 0 1 3/4 yct 0 1 1 fa -p(jdL) 2 1 0 1 1 jd - 2 0 1 3/4 yct 0 1 1 jd -p(hmL) 2 1 0 1 1 hm - 2 0 1 3/4 yct 0 1 1 hm -p(ekL) 2 1 0 1 1 ek - 2 0 1 3/4 yct 0 1 1 ek -p(tiL) 2 1 0 1 1 ti - 2 0 1 3/4 yct 0 1 1 ti -p(kjL) 2 1 0 1 1 kj - 2 0 1 3/4 yct 0 1 1 kj -p(ctL) 1 1 0 1 1 yct - -% -------------------------------------------------- - asf - - W(q4L,sl1L) 9.5 0 -0.10 - W(q4L,wo1L) -10.3 0 0 - W(q4L,fo2L) -26.5 0 -3.12 - W(q4L,fa2L) -12.0 0 -0.55 - W(q4L,jdL) -15.1 0 -0.13 - W(q4L,hmL) 20 0 0 - W(q4L,ekL) 0 0 0 - W(q4L,tiL) 24.6 0 0 - W(q4L,kjL) -17.8 0 -0.05 - W(q4L,ctL) -14.6 0 0 - - W(sl1L,wo1L) -26.5 0 0.85 - W(sl1L,fo2L) 2.2 0 0 - W(sl1L,fa2L) 2.5 0 0 - W(sl1L,jdL) 16.8 0 0 - W(sl1L,hmL) -5 0 0 - W(sl1L,ekL) 0 0 0 - W(sl1L,tiL) 15.2 0 -0.04 - W(sl1L,kjL) 7.0 0 0 - W(sl1L,ctL) 4.0 0 0 - - W(wo1L,fo2L) 25.5 0 0.11 - W(wo1L,fa2L) 14.0 0 0 - W(wo1L,jdL) -1.2 0 0 - W(wo1L,hmL) 0 0 0 - W(wo1L,ekL) 0 0 0 - W(wo1L,tiL) 18.0 0 0 - W(wo1L,kjL) -1.1 0 0 - W(wo1L,ctL) 9.5 0 0 - - W(fo2L,fa2L) 18.0 0 0 - W(fo2L,jdL) 1.5 0 0 - W(fo2L,hmL) 0 0 0 - W(fo2L,ekL) 0 0 0 - W(fo2L,tiL) 7.5 0 0 - W(fo2L,kjL) 3.0 0 0 - W(fo2L,ctL) -5.6 0 0 - - W(fa2L,jdL) 7.5 0 -0.05 - W(fa2L,hmL) -30 0 0 - W(fa2L,ekL) 0 0 0 - W(fa2L,tiL) 6.7 0 0 - W(fa2L,kjL) 10.0 0 0 - W(fa2L,ctL) -6.5 0 0 - - W(jdL,hmL) 10 0 0 - W(jdL,ekL) 0 0 0 - W(jdL,tiL) 16.5 0 0.14 - W(jdL,kjL) -5.9 0 0 - W(jdL,ctL) 7.6 0 0 - - W(hmL,ekL) 0 0 0 - W(hmL,tiL) 0 0 0 - W(hmL,kjL) 10 0 0 - W(hmL,ctL) 0 0 0 - - W(ekL,tiL) 0 0 0 - W(ekL,kjL) 0 0 0 - W(ekL,ctL) 0 0 0 - - W(tiL,kjL) 9.0 0 0 - W(tiL,ctL) 0 0 0 - - W(kjL,ctL) -5.6 0 0 - -q4L 100 0 0 -sl1L 120 0 0 -wo1L 140 0 0 -fo2L 240 0 0 -fa2L 100 0 0 -jdL 120 0 0 -hmL 100 0 0 -ekL 100 0 0 -tiL 100 0 0 -kjL 100 0 0 -ctL 100 0 0 - -% -------------------------------------------------- - 15 -% macroscopic terms - pq 2 1 1 9 -1 wo -1 sl -1 jd -1 fa -1 fo -1 hm -1 ek -1 ti -1 kj - 2 0 1 1/4 yct 4 9 -3 ek -3 fa -3 fo -3 hm -3 jd -3 kj -3 sl -3 ti -3 wo - psl 3 1 0 1 1 sl - 2 0 1 3/4 yct 0 1 1 sl - 1 0 1 -1 yct - pwo 3 1 0 1 1 wo - 2 0 1 3/4 yct 0 1 1 wo - 1 0 1 -1 yct - pjd 2 1 0 1 1 jd - 2 0 1 3/4 yct 0 1 1 jd - phm 2 1 0 1 1 hm - 2 0 1 3/4 yct 0 1 1 hm - pek 2 1 0 1 1 ek - 2 0 1 3/4 yct 0 1 1 ek - pti 2 1 0 1 1 ti - 2 0 1 3/4 yct 0 1 1 ti - pkj 2 1 0 1 1 kj - 2 0 1 3/4 yct 0 1 1 kj - pct 1 1 0 1 1 yct - - pol 2 1 0 2 1 fo 1 fa - 2 0 1 3/4 yct 0 2 1 fo 1 fa - -% microscopic terms - mgM 1 1 0 1 4 fo - feM 1 1 0 1 4 fa - CaM 1 1 0 1 1 wo - AlM 1 1 0 1 1 sl - - sumM 1 1 0 4 4 fo 4 fa 1 sl 1 wo - - -% -------------------------------------------------- -% ideal mixing activities - - q4L 1 1 pq 1 - make 1 qL 4 - delG(mod) 0.22 0 -0.059 - - sl1L 1 3 psl 1 AlM 1 sumM -1 - make 1 silL 1 - delG(mod) 6.20 0 -0.318 - - wo1L 1 3 pwo 1 CaM 1 sumM -1 - make 1 woL 1 - delG(mod) -0.45 0 -0.114 - - fo2L 1 3 pol 1 mgM 4 sumM -4 - make 1 foL 2 - delG(mod) 8.67 0 -0.131 - - fa2L 1 3 pol 1 feM 4 sumM -4 - make 1 faL 2 - delG(mod) 13.70 0 -0.055 - - jdL 1 1 pjd 1 - make 2 abL 1 qL -1 - delG(make) 12.19 0 -0.089 - - hmL 1 1 phm 1 - make 1 hemL 1/2 - delG(mod) 3.30 0 -0.032 - - ekL 1 1 pek 1 - make 1 eskL 1/2 - delG(mod) 24.85 0 0.245 - - tiL 1 1 pti 1 - make 1 ruL 1 - delG(mod) 5.58 0 -0.489 - - kjL 1 1 pkj 1 - make 2 kspL 1 qL -1 - delG(make) 11.98 0 -0.210 - - ctL 1 1 pct 1 - make 3 woL 1 silL 1 qL -1 - delG(make) -108.3 0.055 0.053 - - -% ==================================================================== - - - - -ol 4 1 - -verbatim -% ================================================================= -% olivine: CFMS -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% E-m Formula Mixing sites -% M1 M2 -% Mg Fe Mg Fe Ca -% mont CaMgSiO4 1 0 0 0 1 -% fa Fe2SiO4 0 1 0 1 0 -% fo Mg2SiO4 1 0 1 0 0 -% cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate -% -% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) -% c -> xCaM2 -% Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable -% -% -------------------------------------------------- -verbatim - - x(ol) 0.1 - c(ol) 0.002 - Q(ol) 0.01 -% ------------------------------------------------- - -p(mont) 1 1 0 1 1 c - -p(fa) 1 1 0 2 -1 Q 1 x - -p(fo) 2 1 1 3 -1 c -1 Q -1 x - 2 0 1 1 c 0 1 1 x - -p(cfm) 2 1 0 1 2 Q - 2 0 1 -1 c 0 1 1 x -% ------------------------------------------------- -sf -W(mont,fa) 24 0 0 -W(mont,fo) 38 0 0 -W(mont,cfm) 24 0 0 -W(fa,fo) 9 0 0 -W(fa,cfm) 4.5 0 0 -W(fo,cfm) 4.5 0 0 - -% ------------------------------------------------- -5 - -xMgM1 1 1 1 2 1 Q -1 x - -xFeM1 1 1 0 2 -1 Q 1 x - -xMgM2 2 1 1 3 -1 c -1 Q -1 x - 2 0 1 1 c 0 1 1 x - -xFeM2 2 1 0 2 1 Q 1 x - 2 0 1 -1 c 0 1 1 x - -xCaM2 1 1 0 1 1 c -% ------------------------------------------------- - -mont 1 2 xMgM1 1 xCaM2 1 - check 0 1 0 - -fa 1 2 xFeM1 1 xFeM2 1 - check 1 0 0 - -fo 1 2 xMgM1 1 xMgM2 1 - check 0 0 0 - -cfm 1 2 xMgM1 1 xFeM2 1 - check 1/2 0 1/2 - make 2 fa 1/2 fo 1/2 - delG(od) 0 0 0 - -% ==================================================================== - - - -pl 3 1 - -verbatim ----------------------------------------------------- -% 4Tplag feldspar -% -% A TB -% Na Ca K Al Si -% ab 1 0 0 1 3 -% san 0 0 1 1 3 -% an 0 1 0 2 2 -% -% ca -> xCaA -% -% k -> xKA -% ------------------------------------------------- -verbatim - - ca(pl) 0.8 - k(pl) 0.03 - -% -------------------------------------------------- - - p(ab) 1 1 1 2 -1 k -1 ca - p(an) 1 1 0 1 1 ca - p(san) 1 1 0 1 1 k - -% -------------------------------------------------- - asf - W(ab,an) 14.6 -0.00935 -0.04 - W(ab,san) 24.1 -0.00957 0.338 - W(an,san) 48.5 0 -0.13 - - ab 0.674 0 0 - an 0.550 0 0 - san 1.000 0 0 - -% -------------------------------------------------- -5 - xNaA 1 1 1 2 -1 ca -1 k - xCaA 1 1 0 1 1 ca - xKA 1 1 0 1 1 k - xAlTB 1 1 1/4 1 1/4 ca - xSiTB 1 1 3/4 1 -1/4 ca - -% -------------------------------------------------- - - ab 1.754765 3 xNaA 1 xAlTB 1/4 xSiTB 3/4 - - an 2 3 xCaA 1 xAlTB 1/2 xSiTB 1/2 - - san 1.754765 3 xKA 1 xAlTB 1/4 xSiTB 3/4 -% ================================================================================== - - - -g 6 1 - -verbatim -% ================================================================= -% garnet: CFMASTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% E-m Formula Mixing sites -% M1 M2 -% Mg Fe Ca Al Cr Fe3 Mg Ti -% py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 -% alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 -% gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 -% andr Ca3Fe2Si3O12 0 0 3 0 0 2 0 0 -% knom Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 -% tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 -% -% x -> xFeM1/(xFeM1 + xMgM1) -% c -> xCaM1 -% f -> xFe3M2 -% cr -> xCrM2 -% t -> xTiM2 -% -------------------------------------------------- -verbatim - - x(g) 0.3 - c(g) 0.2 - f(g) 0.01 - cr(g) 0.01 - t(g) 0.001 -% ------------------------------------------------- - -p(py) 2 1 1 4 -1 c -1 cr -1 x -4 t - 2 0 1 1 c 0 1 1 x - -p(alm) 2 1 0 1 1 x - 2 0 1 -1 c 0 1 1 x - -p(gr) 1 1 0 2 1 c -1 f - -p(andr) 1 1 0 1 1 f - -p(knom) 1 1 0 1 1 cr - -p(tig) 1 1 0 1 4 t -% ------------------------------------------------- -asf -W(py,alm) 4 0 0.1 -W(py,gr) 45.4 -0.010 0.04 -W(py,andr) 107 -0.010 -0.036 -W(py,knom) 2.0 0 0 -W(py,tig) 0 0 0 - -W(alm,gr) 17.0 -0.010 0.1 -W(alm,andr) 65 -0.010 0.039 -W(alm,knom) 6 0 0.01 -W(alm,tig) 0 0 0 - -W(gr,andr) 2 0 0 -W(gr,knom) 1 -0.010 0.180 -W(gr,tig) 0 0 0 - -W(andr,knom) 63 -0.010 0.10 -W(andr,tig) 0 0 0 - -W(knom,tig) 0 0 0 - -py 1 0 0 -alm 1 0 0 -gr 2.5 0 0 -andr 2.5 0 0 -knom 1 0 0 -tig 1 0 0 - -% ------------------------------------------------- -8 - -xMgM1 2 1 1 2 -1 c -1 x - 2 0 1 1 c 0 1 1 x - -xFeM1 2 1 0 1 1 x - 2 0 1 -1 c 0 1 1 x - -xCaM1 1 1 0 1 1 c - -xAlM2 1 1 1 3 -1 cr -1 f -2 t - -xCrM2 1 1 0 1 1 cr - -xFe3M2 1 1 0 1 1 f - -xMgM2 1 1 0 1 1 t - -xTiM2 1 1 0 1 1 t -% ------------------------------------------------- - -py 1 2 xMgM1 3 xAlM2 2 - check 0 0 0 0 0 - -alm 1 2 xFeM1 3 xAlM2 2 - check 1 0 0 0 0 - -gr 1 2 xCaM1 3 xAlM2 2 - check 0 1 0 0 0 - -andr 1 2 xCaM1 3 xFe3M2 2 - check 0 1 1 0 0 - -knom 1 2 xMgM1 3 xCrM2 2 - check 0 0 0 1 0 - make 1 knor 1 - delG(mod) 18.2 0 0 - -tig 8 4 xMgM1 3 xAlM2 1 xMgM2 1/2 xTiM2 1/2 - check 0 0 0 0 1/4 - make 4 py 1 per 1/2 ru 1/2 cor -1/2 - delG(make) 46.7 -0.0173 0 % config S - -% ======================================================================================== - - - -opx 9 1 - -verbatim -% ================================================================= -% Orthopyroxene: NCFMASTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% E-m Formula Mixing sites -% M1 M2 T* -% Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al -% en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 -% fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 -% fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate -% odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 -% mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 -% cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 -% obuf Mg(MgTi)0.5AlSiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 -% mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 -% ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 -% *use 1/4 entropy of mixing from T-site -% -% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) -% y -> 2 xAlT -% c -> xCaM2 -% Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable -% f -> xFe3M1 -% t -> xTiM1 -% cr -> xCrM1 -% j -> xNaM2 -% -------------------------------------------------- -verbatim - - x(opx) 0.05 - y(opx) 0.006 - c(opx) 0.025 - Q(opx) 0.032 range -1 1 - f(opx) 0.001 - t(opx) 0.001 - cr(opx) 0.001 - j(opx) 0.001 -% ------------------------------------------------- - -p(en) 6 1 1 5 -1 c -1 j 1 Q -1 x -1 y - 2 0 1 -1 j 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 1 c 0 1 1 x - 2 0 1 1 j 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - -p(fs) 7 1 0 2 1 Q 1 x - 2 0 1 -1 j 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 j 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -p(fm) 7 1 0 1 -2 Q - 2 0 1 2 j 0 1 1 Q - 2 0 1 -2 Q 0 1 1 t - 2 0 1 -1 c 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 2 Q 0 1 1 y - 2 0 1 1 x 0 1 1 y - -p(odi) 1 1 0 1 1 c - -p(mgts) 1 1 0 4 -1 cr -1 f 1 y -2 t - -p(cren) 1 1 0 1 1 cr - -p(obuf) 1 1 0 1 2 t - -p(mess) 1 1 0 1 1 f - -p(ojd) 1 1 0 1 1 j -% ------------------------------------------------- -asf -W(en,fs) 7.0 0 0 -W(en,fm) 4 0 0 -W(en,odi) 29.4 0 0 -W(en,mgts) 12.5 0 -0.04 -W(en,cren) 8 0 0 -W(en,obuf) 6 0 0 -W(en,mess) 8 0 0 -W(en,ojd) 35 0 0 -W(fs,fm) 4 0 0 -W(fs,odi) 21.5 0 0.08 -W(fs,mgts) 11 0 -0.15 -W(fs,cren) 10 0 0 -W(fs,obuf) 7 0 0 -W(fs,mess) 10 0 0 -W(fs,ojd) 35 0 0 -W(fm,odi) 18 0 0.08 -W(fm,mgts) 15 0 -0.15 -W(fm,cren) 12 0 0 -W(fm,obuf) 8 0 0 -W(fm,mess) 12 0 0 -W(fm,ojd) 35 0 0 -W(odi,mgts) 75.5 0 -0.84 -W(odi,cren) 20 0 0 -W(odi,obuf) 40 0 0 -W(odi,mess) 20 0 0 -W(odi,ojd) 35 0 0 -W(mgts,cren) 2 0 0 -W(mgts,obuf) 10 0 0 -W(mgts,mess) 2 0 0 -W(mgts,ojd) 7 0 0 -W(cren,obuf) 6 0 0 -W(cren,mess) 2 0 0 -W(cren,ojd) -11 0 0 -W(obuf,mess) 6 0 0 -W(obuf,ojd) 20 0 0 -W(mess,ojd) -11 0 0 - -en 1.0 0 0 -fs 1.0 0 0 -fm 1.0 0 0 -odi 1.2 0 0 -mgts 1.0 0 0 -cren 1.0 0 0 -obuf 1.0 0 0 -mess 1.0 0 0 -ojd 1.2 0 0 - -% ------------------------------------------------- -12 - -xMgM1 7 1 1 5 -1 j -1 Q 1 t -1 x -1 y - 2 0 1 1 j 0 1 1 Q - 2 0 1 -1 Q 0 1 1 t - 2 0 1 1 j 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 1 Q 0 1 1 y - 2 0 1 1 x 0 1 1 y - -xFeM1 7 1 0 2 1 Q 1 x - 2 0 1 -1 j 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 j 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -xAlM1 1 1 0 5 -1 cr -1 f 1 j 1 y -2 t - -xFe3M1 1 1 0 1 1 f - -xCrM1 1 1 0 1 1 cr - -xTiM1 1 1 0 1 1 t - -xMgM2 6 1 1 4 -1 c -1 j 1 Q -1 x - 2 0 1 -1 j 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 1 c 0 1 1 x - 2 0 1 1 j 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - -xFeM2 6 1 0 2 -1 Q 1 x - 2 0 1 1 j 0 1 1 Q - 2 0 1 -1 Q 0 1 1 t - 2 0 1 -1 c 0 1 1 x - 2 0 1 -1 j 0 1 1 x - 2 0 1 1 Q 0 1 1 y - -xCaM2 1 1 0 1 1 c - -xNaM2 1 1 0 1 1 j - -xSiT 1 1 1 1 -1/2 y - -xAlT 1 1 0 1 1/2 y -% ------------------------------------------------- - -en 1 3 xMgM1 1 xMgM2 1 xSiT 1/2 - check 0 0 0 0 0 0 0 0 - -fs 1 3 xFeM1 1 xFeM2 1 xSiT 1/2 - check 1 0 0 0 0 0 0 0 - -fm 1 3 xMgM1 1 xFeM2 1 xSiT 1/2 - check 1/2 0 0 -1/2 0 0 0 0 - make 2 en 1/2 fs 1/2 - delG(od) -6.6 0 0 - -odi 1 3 xMgM1 1 xCaM2 1 xSiT 1/2 - check 0 0 1 0 0 0 0 0 - make 1 di 1 - delG(tran) 2.8 0 0.005 - -mgts 1.4142 4 xAlM1 1 xMgM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 0 0 - -cren 1.4142 4 xCrM1 1 xMgM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 1 0 - make 3 mgts 1 kos 1 jd -1 - delG(make) -25.9 0.0155 0.05 - -obuf 2.8284 5 xMgM1 1/2 xTiM1 1/2 xMgM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 1/2 0 0 - make 4 mgts 1 per 1/2 ru 1/2 cor -1/2 - delG(make) -5 -0.0051 -0.0061 - -mess 1.4142 4 xFe3M1 1 xMgM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 1 0 0 0 - make 3 mgts 1 acm 1 jd -1 - delG(make) 4.80 0 -0.089 - -ojd 1 3 xAlM1 1 xNaM2 1 xSiT 1/2 - check 0 0 0 0 0 0 0 1 - make 1 jd 1 - delG(tran) 18.8 0 0 - - - -% ==================================================================== - -cpx 10 1 - -verbatim -% ================================================================= -% Clinopyroxene: KNCFMASTOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% E-m Formula Mixing sites -% M1 M2 T* -% Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al -% di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 -% cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 -% cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 -% crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 -% cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 -% cbuf Ca(MgTi)0.5SiAlO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 -% jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 -% cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 -% cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate -% kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 -% *use 1/4 entropy of mixing from T-site -% -% x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) -% y -> 2 xAlT -% o -> xFeM2 + xMgM2 -% n -> xNaM2 -% Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable -% f -> xFe3M1 -% c -> xCrM1 -% t -> xTiM1 -% k -> xKM2 -% -------------------------------------------------- -verbatim - - x(cpx) 0.075 - y(cpx) 0.112 - o(cpx) 0.05 - n(cpx) 0.11 - Q(cpx) -0.0005 range -1 1 - f(cpx) 0.001 - cr(cpx) 0.001 - t(cpx) 0.001 - k(cpx) 0.001 -% ------------------------------------------------- - -p(di) 1 1 1 4 -1 k -1 n -1 o -1 y - -p(cfs) 9 1 0 2 1 Q 1 x - 2 0 1 -1 k 0 1 1 Q - 2 0 1 -1 n 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 k 0 1 1 x - 2 0 1 -1 n 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -p(cats) 1 1 0 4 -1 cr -1 f 1 y -2 t - -p(crdi) 1 1 0 1 1 cr - -p(cess) 1 1 0 1 1 f - -p(cbuf) 1 1 0 1 2 t - -p(jd) 1 1 0 1 1 n - -p(cen) 6 1 0 2 1 o 1 Q - 2 0 1 -1 k 0 1 1 Q - 2 0 1 -1 n 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 o 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - -p(cfm) 10 1 0 2 -1 x -2 Q - 2 0 1 2 k 0 1 1 Q - 2 0 1 2 n 0 1 1 Q - 2 0 1 -2 Q 0 1 1 t - 2 0 1 1 k 0 1 1 x - 2 0 1 1 n 0 1 1 x - 2 0 1 1 o 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 2 Q 0 1 1 y - 2 0 1 1 x 0 1 1 y - -p(kjd) 1 1 0 1 1 k -% ------------------------------------------------- -asf -W(di,cfs) 25.8 0 0 -W(di,cats) 13.0 0 -0.06 -W(di,crdi) 8 0 0 -W(di,cess) 8 0 0 -W(di,cbuf) 8 0 0 -W(di,jd) 26 0 0 -W(di,cen) 29.8 0 0 -W(di,cfm) 20.6 0 0 -W(di,kjd) 26 0 0 - -W(cfs,cats) 25 0 -0.1 -W(cfs,crdi) 38.3 0 0 % 24 - x, x = -14.3 -W(cfs,cess) 43.3 0 0 % 24 - y, y = -19.3 -W(cfs,cbuf) 24 0 0 -W(cfs,jd) 24 0 0 -W(cfs,cen) 2.3 0 0 -W(cfs,cfm) 3.5 0 0 -W(cfs,kjd) 24 0 0 - -W(cats,crdi) 2 0 0 -W(cats,cess) 2 0 0 -W(cats,cbuf) 6 0 0 -W(cats,jd) 6 0 0 -W(cats,cen) 45.2 0 -0.35 -W(cats,cfm) 27 0 -0.1 -W(cats,kjd) 6 0 0 - -W(crdi,cess) 2 0 0 -W(crdi,cbuf) 6 0 0 -W(crdi,jd) 3 0 0 -W(crdi,cen) 52.3 0 0 % 38 - x -W(crdi,cfm) 40.3 0 0 % 26 - x -W(crdi,kjd) 3 0 0 - -W(cess,cbuf) 6 0 0 -W(cess,jd) 3 0 0 -W(cess,cen) 57.3 0 0 % 38 - y -W(cess,cfm) 45.3 0 0 % 26 - y -W(cess,kjd) 3 0 0 - -W(cbuf,jd) 16 0 0 -W(cbuf,cen) 24 0 0 -W(cbuf,cfm) 22 0 0 -W(cbuf,kjd) 16 0 0 - -W(jd,cen) 40 0 0 -W(jd,cfm) 40 0 0 -W(jd,kjd) 28 0 0 - -W(cen,cfm) 4 0 0 -W(cen,kjd) 40 0 0 - -W(cfm,kjd) 40 0 0 - - -di 1.2 0 0 -cfs 1.0 0 0 -cats 1.9 0 0 -crdi 1.9 0 0 -cess 1.9 0 0 -cbuf 1.9 0 0 -jd 1.2 0 0 -cen 1.0 0 0 -cfm 1.0 0 0 -kjd 1.2 0 0 -% ------------------------------------------------- -13 - -xMgM1 9 1 1 6 -1 k -1 n -1 Q 1 t -1 x -1 y - 2 0 1 1 k 0 1 1 Q - 2 0 1 1 n 0 1 1 Q - 2 0 1 -1 Q 0 1 1 t - 2 0 1 1 k 0 1 1 x - 2 0 1 1 n 0 1 1 x - 2 0 1 -1 t 0 1 1 x - 2 0 1 1 Q 0 1 1 y - 2 0 1 1 x 0 1 1 y - -xFeM1 9 1 0 2 1 Q 1 x - 2 0 1 -1 k 0 1 1 Q - 2 0 1 -1 n 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 k 0 1 1 x - 2 0 1 -1 n 0 1 1 x - 2 0 1 1 t 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - 2 0 1 -1 x 0 1 1 y - -xAlM1 1 1 0 6 -1 cr -1 f 1 k 1 n 1 y -2 t - -xFe3M1 1 1 0 1 1 f - -xCrM1 1 1 0 1 1 cr - -xTiM1 1 1 0 1 1 t - -xMgM2 6 1 0 2 1 o 1 Q - 2 0 1 -1 k 0 1 1 Q - 2 0 1 -1 n 0 1 1 Q - 2 0 1 1 Q 0 1 1 t - 2 0 1 -1 o 0 1 1 x - 2 0 1 -1 Q 0 1 1 y - -xFeM2 6 1 0 1 -1 Q - 2 0 1 1 k 0 1 1 Q - 2 0 1 1 n 0 1 1 Q - 2 0 1 -1 Q 0 1 1 t - 2 0 1 1 o 0 1 1 x - 2 0 1 1 Q 0 1 1 y - -xCaM2 1 1 1 3 -1 k -1 n -1 o - -xNaM2 1 1 0 1 1 n - -xKM2 1 1 0 1 1 k - -xSiT 1 1 1 1 -1/2 y - -xAlT 1 1 0 1 1/2 y -% ------------------------------------------------- - -di 1 3 xMgM1 1 xCaM2 1 xSiT 1/2 - check 0 0 0 0 0 0 0 0 0 - -cfs 1 3 xFeM1 1 xFeM2 1 xSiT 1/2 - check 1 0 1 0 0 0 0 0 0 - make 1 fs 1 - delG(tran) 2.1 -0.002 0.045 - -cats 1.4142 4 xAlM1 1 xCaM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 0 0 0 - -crdi 1.4142 4 xCrM1 1 xCaM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 1 0 0 - make 3 disordered cats 1 kos 1 jd -1 - delG(make) -4.90 0 0 - -cess 1.4142 4 xFe3M1 1 xCaM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 1 0 0 0 - make 3 disordered cats 1 acm 1 jd -1 - delG(make) -3.45 0 0 - -cbuf 2.8284 5 xMgM1 1/2 xTiM1 1/2 xCaM2 1 xSiT 1/4 xAlT 1/4 - check 0 1 0 0 0 0 0 1/2 0 - make 4 disordered cats 1 per 1/2 ru 1/2 cor -1/2 - delG(make) -16.2 -0.0012 -0.0050 - -jd 1 3 xAlM1 1 xNaM2 1 xSiT 1/2 - check 0 0 0 1 0 0 0 0 0 - -cen 1 3 xMgM1 1 xMgM2 1 xSiT 1/2 - check 0 0 1 0 0 0 0 0 0 - make 1 en 1 - delG(tran) 3.5 -0.002 0.048 - -cfm 1 3 xMgM1 1 xFeM2 1 xSiT 1/2 - check 1/2 0 1 0 -1/2 0 0 0 0 - make 2 en 1/2 fs 1/2 - delG(od) -1.6 -0.002 0.0465 - -kjd 1 3 xAlM1 1 xKM2 1 xSiT 1/2 - check 0 0 0 0 0 0 0 0 1 - make 3 jd 1 abh -1 equilibrium san 1 - delG(make) 11.7 0 0.6 - - - - -% ================================================================================== - -spn 8 1 - -verbatim -% ================================================================= -% Spinel: FMATOCr -% -% Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites -% through to granites: a simple thermodynamic model in the system -% KNCFMASHTOCr. Journal of Petrology, 59, 881-900. -% -% coded by axe attack on 04 December 2015 -% -% E-m Formula Mixing sites -% T M -% Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti -% nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel -% isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel -% nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite -% ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite -% nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite -% imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite -% pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite -% qndm Mg2TiO4 1 0 0 0 1 0 0 0 0 1 - qandilite -% -% x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) -% y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) -% c -> xCrM -% t -> 2 xTiM -% Q1 -> -xMgM + xMgT - order variable -% Q2 -> -xFeM + xFeT - order variable -% Q3 -> -xFe3M + xFe3T - order variable -% -------------------------------------------------- -verbatim - - x(spn) 0.1 - y(spn) 0.05 - c(spn) 0.05 - t(spn) 0.05 - Q1(spn) 0.2 % - order variable - Q2(spn) 0.2 % - order variable - Q3(spn) 0.2 % - order variable -% ------------------------------------------------- - -p(nsp) 2 1 1/3 4 -1/3 x -1 c 2/3 Q1 -2/3 t - 2 0 1 -1/3 t 0 1 1 x - -p(isp) 2 1 2/3 3 -1/3 t -2/3 Q1 -2/3 x - 2 0 1 -2/3 t 0 1 1 x - -p(nhc) 4 1 0 4 1/3 x -1/3 y 2/3 Q2 2/3 Q3 - 2 0 1 1/3 t 0 1 1 x - 2 0 1 1/3 c 0 1 1 y - 2 0 1 1/3 t 0 1 1 y - -p(ihc) 4 1 0 4 -2/3 Q2 -2/3 Q3 2/3 x -2/3 y - 2 0 1 2/3 t 0 1 1 x - 2 0 1 2/3 c 0 1 1 y - 2 0 1 2/3 t 0 1 1 y - -p(nmt) 3 1 0 2 1/3 y -2/3 Q3 - 2 0 1 -1/3 c 0 1 1 y - 2 0 1 -1/3 t 0 1 1 y - -p(imt) 3 1 0 2 2/3 Q3 2/3 y - 2 0 1 -2/3 c 0 1 1 y - 2 0 1 -2/3 t 0 1 1 y - -p(pcr) 1 1 0 1 1 c - -p(qndm) 1 1 0 1 1 t -% ------------------------------------------------- -sf -W(nsp,isp) -8.2 0 0 -W(nsp,nhc) 3.5 0 0 -W(nsp,ihc) -13.0 0 0 -W(nsp,nmt) 43.2 0 0 -W(nsp,imt) 49.1 0 0 -W(nsp,pcr) -5.0 0 0 -W(nsp,qndm) 22.5 0 0 -W(isp,nhc) 4.4 0 0 -W(isp,ihc) -6.0 0 0 -W(isp,nmt) 36.8 0 0 -W(isp,imt) 20.0 0 0 -W(isp,pcr) 14.0 0 0 -W(isp,qndm) 21.5 0 0 -W(nhc,ihc) -8.2 0 0 -W(nhc,nmt) 18.1 0 0 -W(nhc,imt) 49.0 0 0 -W(nhc,pcr) -19.0 0 0 -W(nhc,qndm) 35.1 0 0 -W(ihc,nmt) -4.0 0 0 -W(ihc,imt) 7.6 0 0 -W(ihc,pcr) -11.0 0 0 -W(ihc,qndm) 9.0 0 0 -W(nmt,imt) 18.1 0 0 -W(nmt,pcr) 11.9 0 0 -W(nmt,qndm) 62.2 0 0 -W(imt,pcr) -6.4 0 0 -W(imt,qndm) 24.3 0 0 -W(pcr,qndm) 60.0 0 0 % = 33.8 + Wpcrusp - -% ------------------------------------------------- -10 - -xMgT 2 1 1/3 3 1/3 t -1/3 x 2/3 Q1 - 2 0 1 -1/3 t 0 1 1 x - -xFeT 2 1 0 2 1/3 x 2/3 Q2 - 2 0 1 1/3 t 0 1 1 x - -xAlT 3 1 2/3 5 -1/3 t -2/3 Q1 -2/3 Q2 -2/3 Q3 -2/3 y - 2 0 1 2/3 c 0 1 1 y - 2 0 1 2/3 t 0 1 1 y - -xFe3T 3 1 0 2 2/3 Q3 2/3 y - 2 0 1 -2/3 c 0 1 1 y - 2 0 1 -2/3 t 0 1 1 y - -xMgM 2 1 1/3 3 -1/3 Q1 1/3 t -1/3 x - 2 0 1 -1/3 t 0 1 1 x - -xFeM 2 1 0 2 -1/3 Q2 1/3 x - 2 0 1 1/3 t 0 1 1 x - -xAlM 3 1 2/3 6 1/3 Q1 1/3 Q2 1/3 Q3 -1 c -2/3 y -5/6 t - 2 0 1 2/3 c 0 1 1 y - 2 0 1 2/3 t 0 1 1 y - -xFe3M 3 1 0 2 -1/3 Q3 2/3 y - 2 0 1 -2/3 c 0 1 1 y - 2 0 1 -2/3 t 0 1 1 y - -xCrM 1 1 0 1 1 c - -xTiM 1 1 0 1 1/2 t -% ------------------------------------------------- - -nsp 1 2 xMgT 1 xAlM 1 - make 1 ordered sp 1 - delG(od) 0 0 0 - check 0 0 0 0 1 0 0 - -isp 2 3 xAlT 1 xMgM 1/2 xAlM 1/2 - make 1 ordered sp 1 - delG(od) 23.6 -0.00576303 0 - check 0 0 0 0 -1/2 0 0 - -nhc 1 2 xFeT 1 xAlM 1 - make 1 ordered herc 1 - delG(od) 0 0 0 - check 1 0 0 0 0 1 0 - -ihc 2 3 xAlT 1 xFeM 1/2 xAlM 1/2 - make 1 ordered herc 1 - delG(od) 23.6 -0.00576303 0 - check 1 0 0 0 0 -1/2 0 - -nmt 1 2 xFeT 1 xFe3M 1 - make 1 equilibrium mt 1 - delG(od) 0.0 0.00576303 0 - check 1 1 0 0 0 1 -1 - -imt 2 3 xFe3T 1 xFeM 1/2 xFe3M 1/2 - make 1 equilibrium mt 1 - delG(od) 0.3 0 0 % nmt + 0.3 kJ to get mt-wu-iron point at 1 bar - check 1 1 0 0 0 -1/2 1/2 - -pcr 1 2 xMgT 1 xCrM 1 - make 1 picr 1 - % delG 0 0 0 - check 0 0 1 0 1 0 0 - -qndm 2 3 xMgT 1 xMgM 1/2 xTiM 1/2 - check 0 0 0 1 1/2 0 0 - make 1 qnd 1 - delG(mod) -30 0 0 - -% ==================================================================== - - - -ilm 3 1 - -verbatim -% ================================================================= -% Ilmenite: FTO -% -% White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and -% Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: -% mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. -% Journal of Metamorphic Geology, 18, 497-511. -% -% E-m Formula Mixing sites -% A B - Fe2 Ti Fe3 Fe2 Ti Fe3 -% oilm FeTiO3 1 0 0 0 1 0 - ordered ilm -% dilm FeTiO3 1/2 1/2 0 1/2 1/2 0 - disordered ilm -% dhem Fe2O3 0 0 1 0 0 1 - disordered hem -% -% x(ilm) = 1 - xFe3A -% Q(ilm) = x(Fe2,A) - x(Fe2,B) - order variable -% NOTE: Q(ilm) must have a range of -x to +x -% -------------------------------------------------- -verbatim - - x(ilm) 0.80 - Q(ilm) 0.55 range -0.99 0.99 - -% -------------------------------------------------- - - -% psub = {ph -> 1 - x, po -> Q, pd -> x - Q}; - - p(oilm) 1 1 0 1 1 Q - - p(dilm) 1 1 0 2 1 x -1 Q - - p(dhem) 1 1 1 1 -1 x - -% -------------------------------------------------- - - sf - - W(oilm,dilm) 15.6 0 0 - W(oilm,dhem) 26.6 0 0 - W(dilm,dhem) 11 0 0 - -% -------------------------------------------------- - 6 % site fractions - - xFe2A 1 1 0 2 1/2 x 1/2 Q - - xTiA 1 1 0 2 1/2 x -1/2 Q - - xFe3A 1 1 1 1 -1 x - - xFe2B 1 1 0 2 1/2 x -1/2 Q - - xTiB 1 1 0 2 1/2 x 1/2 Q - - xFe3B 1 1 1 1 -1 x - - -% -------------------------------------------------- - - oilm 1 2 xFe2A 1 xTiB 1 - make 1 disordered ilm 1 - delG(od) -13.6075 0.009426 0 % DQF - dH + R Log[4]; dH = 15.6 - check 1 1 - - dilm 4 4 xFe2A 1/2 xTiA 1/2 xFe2B 1/2 xTiB 1/2 - make 1 disordered ilm 1 - delG(od) 1.9928 -0.0021 0 % DQF = G(equil,Landau) - G(equil,SF) - check 1 0 - - dhem 1 2 xFe3A 1 xFe3B 1 - check 0 0 - make 1 disordered hem 1 - % DQF 0 0 0 - -% ==================================================================== -ky q ru mt sph sill san an -* - diff --git a/ref_database/TC_634/tc-ns-dry-it-newformat.txt b/ref_database/TC_634/tc-ns-dry-it-newformat.txt deleted file mode 100644 index 495f04a4..00000000 --- a/ref_database/TC_634/tc-ns-dry-it-newformat.txt +++ /dev/null @@ -1,1048 +0,0 @@ -# - ==================================================================== - Dry Ultra-alkaline melting - development - ==================================================================== -# -# - ================== sl-wo-fo-fa-an-ns-ab-q melt ======================== -# - - xyz variables set to zero: ek(L) - - starting guesses - wo(L) = 0.081898 - sl(L) = 0.11817 - fo(L) = 0.0086968 - fa(L) = 0.035059 - ns(L) = 0.14591 - hm(L) = 0.064456 - ti(L) = 0.064609 - ks(L) = 0.10494 - yan(L) = 0.0023223 order variable - yab(L) = 0.14916 order variable - yen(L) = 0.017262 order variable - ykf(L) = 0.13054 order variable - - site fractions - pq = 1 - wo - sl - ns - fa - fo - hm - ti - ks + yan*(1 - fa - fo - hm - ns - ks - sl - ti - wo) + 1/6*yab*(3 - 7fa - 7fo - 7hm - 7ns - 7ks - 7sl - 7ti - 7wo) + 1/6*yen*(-3 + fa + fo + hm + ns + ks + sl + ti + wo) + 1/6*ykf*(3 - 7fa - 7fo - 7hm - - psl = sl + yan*sl + 7/6*yab*sl + (-1/6*yen)*sl + 7/6*ykf*sl + (-yan) + (-1/2*yab) + (-1/2*ykf) - pwo = wo + yan*wo + 7/6*yab*wo + (-1/6*yen)*wo + 7/6*ykf*wo + (-yan) - pns = ns + yan*ns + 7/6*yab*ns + 7/6*ykf*ns + (-yab) + (-1/6*yen)*ns - phm = hm + yan*hm + 7/6*yab*hm + 7/6*ykf*hm + (-1/6*yen)*hm - pti = ti + yan*ti + 7/6*yab*ti + (-1/6*yen)*ti + 7/6*ykf*ti - pks = ks + yan*ks + 7/6*yab*ks + (-1/6*yen)*ks + 7/6*ykf*ks + (-ykf) - pab = yab - pan = yan - pen = yen - pkf = ykf - pol = fo + fa + yan*(fo + fa) + 7/6*yab*(fo + fa) + 7/6*ykf*(fo + fa) + (-1/6*yen)*(fo + fa) + (-1/2*yen) - mgM = 4fo - feM = 4fa - CaM = wo - AlM = sl - sumM = 4fo + 4fa + sl + wo - - proportions - q3L = 1 - wo - sl - ns - fa - fo - hm - ti - ks + yan*(1 - fa - fo - hm - ns - ks - sl - ti - wo) + 1/6*yab*(3 - 7fa - 7fo - 7hm - 7ns - 7ks - 7sl - 7ti - 7wo) + 1/6*yen*(-3 + fa + fo + hm + ns + ks + sl + ti + wo) + 1/6*ykf*(3 - 7fa - 7fo - 7hm - sl1L = sl + yan*sl + 7/6*yab*sl + (-1/6*yen)*sl + 7/6*ykf*sl + (-yan) + (-1/2*yab) + (-1/2*ykf) - wo1L = wo + yan*wo + 7/6*yab*wo + (-1/6*yen)*wo + 7/6*ykf*wo + (-yan) - fo2L = fo + yan*fo + 7/6*yab*fo + (-1/6*yen)*fo + 7/6*ykf*fo + (-1/2*yen) - fa2L = fa + yan*fa + 7/6*yab*fa + 7/6*ykf*fa + (-1/6*yen)*fa - nmL = ns + yan*ns + 7/6*yab*ns + 7/6*ykf*ns + (-yab) + (-1/6*yen)*ns - hmL = hm + yan*hm + 7/6*yab*hm + 7/6*ykf*hm + (-1/6*yen)*hm - tiL = ti + yan*ti + 7/6*yab*ti + (-1/6*yen)*ti + 7/6*ykf*ti - kmL = ks + yan*ks + 7/6*yab*ks + (-1/6*yen)*ks + 7/6*ykf*ks + (-ykf) - anL = yan - ab1L = yab - enL = yen - kfL = ykf - - ideal mixing activities - q3L = pq - sl1L = psl*AlM*sumM**-1 - wo1L = pwo*CaM*sumM**-1 - fo2L = pol*mgM**4*sumM**-4 - fa2L = pol*feM**4*sumM**-4 - nmL = pns - hmL = phm - tiL = pti - kmL = pks - anL = pan - ab1L = pab - enL = pen - kfL = pkf - - non-ideality by van laar - W(q3L,sl1L) = 17.9 - 0.1*P - W(q3L,wo1L) = 9.5 - W(q3L,fo2L) = 46.7 - 0.54*P - W(q3L,fa2L) = -3 - 0.56*P - W(q3L,nmL) = 2.5 + 0.01*P - W(q3L,hmL) = 20.5 - W(q3L,tiL) = 32.5 - W(q3L,kmL) = 7.4 + 0.93*P - W(q3L,anL) = -9.2 + 0.02*P - W(q3L,ab1L) = 1.9 - W(q3L,enL) = 26.3 - 0.41*P - W(q3L,kfL) = -8 - 0.45*P - W(sl1L,wo1L) = -22.7 + 0.84*P - W(sl1L,fo2L) = 0 - 0.15*P - W(sl1L,fa2L) = 2.5 - W(sl1L,nmL) = -10.1 + 0.03*P - W(sl1L,hmL) = -6 - W(sl1L,tiL) = 10.5 - 0.03*P - W(sl1L,kmL) = -34 + 0.01*P - W(sl1L,anL) = 2.2 - W(sl1L,ab1L) = -12.4 - 0.05*P - W(sl1L,enL) = 6.5 + 0.01*P - W(sl1L,kfL) = 3.8 - W(wo1L,fo2L) = 34.7 + 0.04*P - W(wo1L,fa2L) = 14.3 - W(wo1L,nmL) = -0.6 - W(wo1L,hmL) = 1 - W(wo1L,tiL) = 6 - W(wo1L,kmL) = 0.4 - W(wo1L,anL) = 10.5 - W(wo1L,ab1L) = -3.1 - W(wo1L,enL) = 13.6 + 0.09*P - W(wo1L,kfL) = 12.2 - W(fo2L,fa2L) = 17.7 - 0.21*P - W(fo2L,nmL) = 14.1 - 0.08*P - W(fo2L,hmL) = -2.5 - W(fo2L,tiL) = -6 - 0.16*P - W(fo2L,kmL) = 24.9 + 0.62*P - W(fo2L,anL) = -4.9 - 0.02*P - W(fo2L,ab1L) = 9.2 - W(fo2L,enL) = 1.4 + 0.36*P - W(fo2L,kfL) = -3.4 - W(fa2L,nmL) = 2.8 + 0.02*P - W(fa2L,hmL) = -31 - W(fa2L,tiL) = -5 + 0.02*P - W(fa2L,kmL) = 19.3 - 0.04*P - W(fa2L,anL) = -5.8 - W(fa2L,ab1L) = 7.6 - W(fa2L,enL) = 3.5 - W(fa2L,kfL) = -2.1 - W(nmL,hmL) = 12.5 - W(nmL,tiL) = 9.5 + 0.14*P - W(nmL,kmL) = -9.2 + 0.03*P - W(nmL,anL) = -7.8 - W(nmL,ab1L) = -0.7 + 0.13*P - W(nmL,enL) = 1.9 - W(nmL,kfL) = -3.9 + 0.02*P - W(hmL,tiL) = -6 - W(hmL,kmL) = 11.5 - W(hmL,anL) = -1.5 - W(hmL,ab1L) = -1 - W(hmL,enL) = -1.7 - W(hmL,kfL) = -1.5 - W(tiL,kmL) = 3 - W(tiL,anL) = -8.5 - W(tiL,ab1L) = -2.3 - W(tiL,enL) = 6 - W(tiL,kfL) = -8.1 - W(kmL,anL) = 18.5 - W(kmL,ab1L) = 20.7 - W(kmL,enL) = -3 - W(kmL,kfL) = 30.1 + 0.4*P - W(anL,ab1L) = -2.6 - W(anL,enL) = 0 - W(anL,kfL) = 9.4 - W(ab1L,enL) = 0 - W(ab1L,kfL) = 27.5 - W(enL,kfL) = 0 - - v(q3L) = 100 - v(sl1L) = 145 - v(wo1L) = 145 - v(fo2L) = 200 - v(fa2L) = 200 - v(nmL) = 85 - v(hmL) = 50 - v(tiL) = 50 - v(kmL) = 85 - v(anL) = 100 - v(ab1L) = 100 - v(enL) = 100 - v(kfL) = 100 - - "make" end-members - q3L = 3 qL - 0.19 - 0.095*P - sl1L = corL + qL - 20.75 - 0.255*P - wo1L = woL - 0.03 + 0.008*P - fo2L = 2 foL + 10.37 - 0.13*P - fa2L = 2 faL + 17.22 - 0.053*P - nmL = neL - 1/2 corL - 1/2 qL + 48.68 - 0.007*T - 0.182*P - hmL = 1/2 hemL + 4.53 - 0.008*P - tiL = ruL + 0.75 - 0.246*P - kmL = ksL - 1/2 corL - 1/2 qL + 72.71 - 0.025*T + 0.313*P - anL = woL + corL + qL - 49.44 + 0.018*P - ab1L = neL + 2 qL + 18.27 - 0.032*T - 0.34*P - enL = foL + qL - 16.65 - 0.334*P - kfL = ksL + 2 qL + 1.95 - 0.02*T - 0.131*P - -# - ----------------------------------------------------- - 4Tplag feldspar - - A TB - Na Ca K Al Si - ab 1 0 0 1 3 - san 0 0 1 1 3 - an 0 1 0 2 2 - - ca -> xCaA - - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl) = 0.11740 - k(pl) = 0.21809 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4*ca - xSiTB = 3/4 - 1/4*ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) - an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) - san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935*T - 0.04*P - W(ab,san) = 24.1 - 0.00957*T + 0.338*P - W(an,san) = 48.5 - 0.13*P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - usp Fe2TiO4 0 1 0 0 0 1 0 0 0 1 - ulvospinel - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(spn) = 0.66087 - y(spn) = 0.26922 - c(spn) = 0.23834 - t(spn) = 0.040321 - Q1(spn) = 0.25578 order variable - Q2(spn) = 0.21406 order variable - Q3(spn) = 0.10231 order variable - - site fractions - xMgT = 1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x - xFeT = 1/3*x + 2/3*Q2 + 1/3*t*x - xAlT = 2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y - xFe3T = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xMgM = 1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x - xFeM = -1/3*Q2 + 1/3*x + 1/3*t*x - xAlM = 2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y - xFe3M = -1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - xCrM = c - xTiM = 1/2*t - - proportions - nsp = 1/3 + 1/3*t - 1/3*x - c + 2/3*Q1 + (-1/3*t)*x - isp = 2/3 - 2/3*Q1 + 2/3*t - 2/3*x + (-2/3*t)*x - nhc = 1/3*x - 1/3*y - t + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y - ihc = -t - 2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y - nmt = 1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y - imt = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y - pcr = c - usp = t - - ideal mixing activities - nsp = xMgT*xAlM - isp = 2*xAlT*xMgM**(1/2)*xAlM**(1/2) - nhc = xFeT*xAlM - ihc = 2*xAlT*xFeM**(1/2)*xAlM**(1/2) - nmt = xFeT*xFe3M - imt = 2*xFe3T*xFeM**(1/2)*xFe3M**(1/2) - pcr = xMgT*xCrM - usp = 2*xFeT*xFeM**(1/2)*xTiM**(1/2) - - non-ideality by van laar - W(nsp,isp) = -6.7 - W(nsp,nhc) = 3.6 - W(nsp,ihc) = -9.8 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.5 - W(nsp,pcr) = -38.4 - 0.08*P - W(nsp,usp) = 40 - W(isp,nhc) = 2.7 - W(isp,ihc) = -3.5 - W(isp,nmt) = 36.8 - W(isp,imt) = 20.7 - W(isp,pcr) = -21.6 - 0.08*P - W(isp,usp) = 38.2 - W(nhc,ihc) = -6 - W(nhc,nmt) = 17.5 - W(nhc,imt) = 51.6 - W(nhc,pcr) = -53.8 - W(nhc,usp) = 25.7 - W(ihc,nmt) = -4.1 - W(ihc,imt) = 10 - W(ihc,pcr) = -38.8 - W(ihc,usp) = 21 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 12.1 - W(nmt,usp) = 5.2 - W(imt,pcr) = -8.7 - W(imt,usp) = 21.5 - W(pcr,usp) = 15 - - v(nsp) = 1 - v(isp) = 1 - v(nhc) = 1 - v(ihc) = 1 - v(nmt) = 1 - v(imt) = 1 - v(pcr) = 1 - v(usp) = 0.9 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.5 - 0.005763*T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763*T (od) - nmt = e-mt + 0 + 0.005763*T (od) - imt = e-mt + 0.3 (od) - pcr = picr - -# - ================================================================= - garnet: CFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - modified TJBH 2019 for knor - - E-m Formula Mixing sites - M1 M2 - Mg Fe Ca Al Cr Fe3 Mg Ti - py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 - alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 - gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 - kho Mg3Fe2Si3O12 3 0 0 0 0 2 0 0 - knr Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 - tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 - - x -> xFeM1/(xFeM1 + xMgM1) - c -> xCaM1 - f -> xFe3M2 - cr -> xCrM2 - t -> xTiM2 - -------------------------------------------------- -# - - starting guesses - x(g) = 0.30000 - c(g) = 0.20000 - f(g) = 0.010000 - cr(g) = 0.010000 - t(g) = 0.0010000 - - site fractions - xMgM1 = 1 - c - x + c*x - xFeM1 = x + (-c)*x - xCaM1 = c - xAlM2 = 1 - cr - f - 2t - xCrM2 = cr - xFe3M2 = f - xMgM2 = t - xTiM2 = t - - proportions - py = 1 - c - cr - f - x - 4t + c*x - alm = x + (-c)*x - gr = c - kho = f - knr = cr - tig = 4t - - ideal mixing activities - py = xMgM1**3*xAlM2**2 - alm = xFeM1**3*xAlM2**2 - gr = xCaM1**3*xAlM2**2 - kho = xMgM1**3*xFe3M2**2 - knr = xMgM1**3*xCrM2**2 - tig = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2) - - non-ideality by van laar - W(py,alm) = 4 + 0.1*P - W(py,gr) = 45.9 - 0.01*T + 0.04*P - W(py,kho) = 5 - W(py,knr) = 2 - W(py,tig) = 0 - W(alm,gr) = 17 - 0.01*T + 0.1*P - W(alm,kho) = -10.7 + 0.031*P - W(alm,knr) = 8.4 + 0.01*P - W(alm,tig) = 0 - W(gr,kho) = -96.5 - 0.01*T + 0.23*P - W(gr,knr) = 4.1 - 0.01*T + 0.18*P - W(gr,tig) = 0 - W(kho,knr) = 1.8 - 0.006*P - W(kho,tig) = 0 - W(knr,tig) = 0 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.5 - v(kho) = 1 - v(knr) = 1 - v(tig) = 1 - - "make" end-members - kho = andr - gr + py + 79.2 - 0.111*P (make) - knr = knor - tig = py + 1/2 per + 1/2 ru - 1/2 cor + 52.2 - 0.0173*T (make) - -# - ================================================================= - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol) = 0.10000 - c(ol) = 0.0020000 - Q(ol) = 0.010000 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c*x - xFeM2 = Q + x + (-c)*x - xCaM2 = c - - proportions - mnt = c - fa = -Q + x - fo = 1 - c - Q - x + c*x - cfm = 2Q + (-c)*x - - ideal mixing activities - mnt = xMgM1*xCaM2 - fa = xFeM1*xFeM2 - fo = xMgM1*xMgM2 - cfm = xMgM1*xFeM2 - - non-ideality by symmetric formalism - W(mnt,fa) = 24 - W(mnt,fo) = 38 - W(mnt,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - mnt = mont - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - Orthopyroxene: NCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - *modified 2019 TJBH - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al - en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 - fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 - fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate - odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 - mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 - cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 - obuf Mg1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 - mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 - ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - c -> xCaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - t -> xTiM1 - cr -> xCrM1 - j -> xNaM2 - -------------------------------------------------- -# - - xyz variables set to zero: cr(opx) - - starting guesses - x(opx) = 0.33696 - y(opx) = 0.13618 - c(opx) = 0.060793 - Q(opx) = -0.14371 range -1 <> 1 order variable - f(opx) = 0.11784 - t(opx) = 0.00059854 - j(opx) = 0.024476 - - site fractions - xMgM1 = 1 - j - Q + t - x - y + j*Q + (-Q)*t + j*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -f + j + y - 2t - xFe3M1 = f - xTiM1 = t - xMgM2 = 1 - c - j + Q - x + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - xFeM2 = -Q + x + j*Q + (-Q)*t + (-c)*x + (-j)*x + Q*y - xCaM2 = c - xNaM2 = j - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - en = 1 - c - j + Q - x - y + (-j)*Q + Q*t + c*x + j*x + (-Q)*y - fs = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y - fm = -2Q + 2j*Q + (-2Q)*t + (-c)*x + (-t)*x + 2Q*y + x*y - odi = c - mgts = -f + y - 2t - obuf = 2t - mess = f - ojd = j - - ideal mixing activities - en = xMgM1*xMgM2*xSiT**(1/2) - fs = xFeM1*xFeM2*xSiT**(1/2) - fm = xMgM1*xFeM2*xSiT**(1/2) - odi = xMgM1*xCaM2*xSiT**(1/2) - mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - obuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4) - mess = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) - ojd = xAlM1*xNaM2*xSiT**(1/2) - - non-ideality by van laar - W(en,fs) = 5.2 - W(en,fm) = 1.7 - W(en,odi) = 29 + 0.15*P - W(en,mgts) = 12.5 - 0.04*P - W(en,obuf) = 6 - W(en,mess) = 8 - W(en,ojd) = 35 - W(fs,fm) = 5 - W(fs,odi) = 25 + 0.08*P - W(fs,mgts) = 11 - 0.15*P - W(fs,obuf) = 6.5 - W(fs,mess) = 10 - W(fs,ojd) = 35 - W(fm,odi) = 21 + 0.08*P - W(fm,mgts) = 15 - 0.15*P - W(fm,obuf) = 7.5 - W(fm,mess) = 12 - W(fm,ojd) = 35 - W(odi,mgts) = 75.5 - 0.84*P - W(odi,obuf) = 37 - W(odi,mess) = 20 - W(odi,ojd) = 35 - W(mgts,obuf) = 10.5 - W(mgts,mess) = 2 - W(mgts,ojd) = 7 - W(obuf,mess) = 6 - W(obuf,ojd) = 20 - W(mess,ojd) = -11 - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(odi) = 1.2 - v(mgts) = 1 - v(obuf) = 1 - v(mess) = 1 - v(ojd) = 1.2 - - "make" end-members - fm = 1/2 en + 1/2 fs - 6.6 (od) - odi = di + 2.6 + 0.005*P (tran) - obuf = mgts + 1/2 per + 1/2 ru - 1/2 cor - 3.82 - 0.0051*T + 0.37*P - mess = mgts + acm - jd + 0.12 - 0.089*P - ojd = jd + 19.05 - -# - ================================================================= - Clinopyroxene: KNCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - *modified 2019 TJBH - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al - di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 - cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 - cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 - crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 - cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 - cbuf Ca1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 - jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 - cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 - cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate - kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - o -> xFeM2 + xMgM2 - n -> xNaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - c -> xCrM1 - t -> xTiM1 - k -> xKM2 - -------------------------------------------------- -# - - xyz variables set to zero: cr(cpx) - - starting guesses - x(cpx) = 0.45411 - y(cpx) = 0.0019597 - o(cpx) = 0.22141 - n(cpx) = 0.13482 - Q(cpx) = -0.068314 range -1 <> 1 order variable - f(cpx) = 0.083370 - t(cpx) = 0.031424 - k(cpx) = 0.036345 - - site fractions - xMgM1 = 1 - k - n - Q + t - x - y + k*Q + n*Q + (-Q)*t + k*x + n*x + (-t)*x + Q*y + x*y - xFeM1 = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - xAlM1 = -f + k + n + y - 2t - xFe3M1 = f - xTiM1 = t - xMgM2 = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - xFeM2 = -Q + k*Q + n*Q + (-Q)*t + o*x + Q*y - xCaM2 = 1 - k - n - o - xNaM2 = n - xKM2 = k - xSiT = 1 - 1/2*y - xAlT = 1/2*y - - proportions - di = 1 - k - n - o - y - cfs = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y - cats = -f + y - 2t - cess = f - cbuf = 2t - jd = n - cen = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y - cfm = -x - 2Q + 2k*Q + 2n*Q + (-2Q)*t + k*x + n*x + o*x + (-t)*x + 2Q*y + x*y - kjd = k - - ideal mixing activities - di = xMgM1*xCaM2*xSiT**(1/2) - cfs = xFeM1*xFeM2*xSiT**(1/2) - cats = 1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cess = 1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4) - cbuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4) - jd = xAlM1*xNaM2*xSiT**(1/2) - cen = xMgM1*xMgM2*xSiT**(1/2) - cfm = xMgM1*xFeM2*xSiT**(1/2) - kjd = xAlM1*xKM2*xSiT**(1/2) - - non-ideality by van laar - W(di,cfs) = 25.8 - 0.03*P - W(di,cats) = 13 - 0.06*P - W(di,cess) = 8 - W(di,cbuf) = 8 - W(di,jd) = 26 - W(di,cen) = 29.8 - 0.03*P - W(di,cfm) = 20.6 - 0.03*P - W(di,kjd) = 26 - W(cfs,cats) = 25 - 0.1*P - W(cfs,cess) = 43.3 - W(cfs,cbuf) = 20.5 - W(cfs,jd) = 24 - W(cfs,cen) = 2.3 - W(cfs,cfm) = 3.5 - W(cfs,kjd) = 24 - W(cats,cess) = 2 - W(cats,cbuf) = 6.5 - W(cats,jd) = 6 - W(cats,cen) = 45.2 - 0.35*P - W(cats,cfm) = 27 - 0.1*P - W(cats,kjd) = 6 - W(cess,cbuf) = 7 - W(cess,jd) = 3 - W(cess,cen) = 57.3 - W(cess,cfm) = 45.3 - W(cess,kjd) = 3 - W(cbuf,jd) = 17 - W(cbuf,cen) = 20 - W(cbuf,cfm) = 22 - W(cbuf,kjd) = 16 - W(jd,cen) = 40 - W(jd,cfm) = 26 - W(jd,kjd) = 30 - W(cen,cfm) = 4 - W(cen,kjd) = 40 - W(cfm,kjd) = 40 - - v(di) = 1.2 - v(cfs) = 1 - v(cats) = 1.9 - v(cess) = 1.9 - v(cbuf) = 1.9 - v(jd) = 1.2 - v(cen) = 1 - v(cfm) = 1 - v(kjd) = 1.2 - - "make" end-members - cfs = fs + 2.1 - 0.002*T + 0.045*P (tran) - cess = e-cats + acm - jd - 2.99 - cbuf = e-cats + 1/2 per + 1/2 ru - 1/2 cor - 21.58 - 0.0012*T + 0.249*P - cen = en + 3.5 - 0.002*T + 0.048*P (tran) - cfm = 1/2 en + 1/2 fs - 1.6 - 0.002*T + 0.0465*P (od) - kjd = jd - abh + e-san + 9.78 + 0.6*P (make) - -# - ------------------------------------------------- - ilmenite - Full disorder new model TJBH 2019 - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm) = 0.94030 - m(ilm) = 0.066500 - Q(ilm) = 0.69165 order variable - Qt(ilm) = 0.75165 order variable - - site fractions - xFeA = 1/2*i + 1/2*Q + (-1/2*i)*m - xTiA = 1/2*i - 1/2*Qt - xFe3A = 1 - i - xMgA = -1/2*Q + 1/2*Qt + 1/2*i*m - xFeB = 1/2*i - 1/2*Q + (-1/2*i)*m - xTiB = 1/2*i + 1/2*Qt - xFe3B = 1 - i - xMgB = 1/2*Q - 1/2*Qt + 1/2*i*m - - proportions - oilm = Q - dilm = i - Q + (-i)*m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i*m - - ideal mixing activities - oilm = xFeA**(1/2)*xTiB**(1/2) - dilm = 2*xFeA**(1/4)*xTiA**(1/4)*xFeB**(1/4)*xTiB**(1/4) - hm = xFe3A**(1/2)*xFe3B**(1/2) - ogk = xMgA**(1/2)*xTiB**(1/2) - dgk = 2*xTiA**(1/4)*xMgA**(1/4)*xTiB**(1/4)*xMgB**(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - -# - ------------------------------------------------- - ternary OD ne - - A1 A2 T2 - Na K Ca Na K v Al Si Fe3 - neN 3 0 0 1 0 0 4 0 0 - neS 3 0 0 0 0 1 3 1 0 - neK 0 3 0 0 1 0 4 0 0 - neO 3 0 0 0 1 0 4 0 0 - neC 2 0 1 0 0 1 4 0 0 - neF 3 0 0 1 0 0 0 0 4 - - s -> xvA2 - - 3 xKA1 + xKA2 - k -> ------------------------------- - 3 xKA1 + xKA2 + 3 xNaA1 + xNaA2 - - Q -> -xKA1 + xKA2 - - f -> xFe3T2 - - c -> xCaA1 - ------------------------------------------------- -# - - starting guesses - s(ness) = 0.10000 - k(ness) = 0.30000 - Q(ness) = 0.20000 order variable - f(ness) = 0.010000 - c(ness) = 0.050000 - - site fractions - xNaA1 = 1 + 1/4*Q - c - k + 3/4*c*k + 1/4*k*s - xKA1 = -1/4*Q + k + (-3/4*c)*k + (-1/4*k)*s - xCaA1 = c - xNaA2 = 1 - k - s - 3/4*Q + 3/4*c*k + 1/4*k*s - xKA2 = k + 3/4*Q + (-3/4*c)*k + (-1/4*k)*s - xvA2 = s - xAlT2 = 1 - 1/4*s - f + 3/4*c - xSiT2 = 1/4*s - 3/4*c - xFe3T2 = f - - proportions - neN = 1 - f - k - s - 3/4*Q + 3/4*c*k + 1/4*k*s - neS = s - 3c - neK = -1/4*Q + k + (-3/4*c)*k + (-1/4*k)*s - neO = Q - neC = 3c - neF = f - - ideal mixing activities - neN = xNaA1**3*xNaA2*xAlT2**2 - neS = 3.0792*xNaA1**3*xvA2*xAlT2**(3/2)*xSiT2**(1/2) - neK = xKA1**3*xKA2*xAlT2**2 - neO = xNaA1**3*xKA2*xAlT2**2 - neC = 6.7500*xNaA1**2*xCaA1*xvA2*xAlT2**2 - neF = xNaA1**3*xNaA2*xFe3T2**2 - - non-ideality by van laar - W(neN,neS) = 21.9 - 0.92*P - W(neN,neK) = 112.8 - 0.03*P - W(neN,neO) = 11.4 - 0.03*P - W(neN,neC) = 22 - W(neN,neF) = 0 - W(neS,neK) = 79.7 - W(neS,neO) = 25.2 - W(neS,neC) = 5 - W(neS,neF) = 23 - W(neK,neO) = 59.4 + 0.17*P - W(neK,neC) = 100 - W(neK,neF) = 80 - W(neO,neC) = 50 - W(neO,neF) = 13 - W(neC,neF) = 27 - - v(neN) = 1.187 - v(neS) = 1 - v(neK) = 1 - v(neO) = 0.995 - v(neC) = 1 - v(neF) = 1 - - "make" end-members - neN = 4 e-ne + 0.45 + 0.004*T (make) - neS = 3 e-ne + 2 trd - 20.6 + 0.002*T - 0.145*P (make) - neK = 4 kls + 1.2 - 0.0005*T + 0.008*P (make) - neO = 3 e-ne + kls - 1.1 - 0.07*P (make) - neC = 2 e-ne + e-an - neF = 4 e-ne + 4 acm - 4 jd + 167 (make) - -# - ================== leucite ======================== - leucite -# - - starting guesses - n(lc) = 0.010000 - - site fractions - xNaA = n - xKA = 1 - n - - proportions - nlc = n - klc = 1 - n - - ideal mixing activities - nlc = xNaA - klc = xKA - - non-ideality by van laar - W(nlc,klc) = 14.5 - - v(nlc) = 0.95 - v(klc) = 1 - - "make" end-members - nlc = e-lc + e-ab - e-san + 16.6 - klc = e-lc - -# - ================== kalsilite ======================== - kalsilite -# - - starting guesses - k(kals) = 0.99000 - - site fractions - xKA = k - xNaA = 1 - k - - proportions - nks = 1 - k - kls = k - - ideal mixing activities - nks = xNaA - kls = xKA - - non-ideality by van laar - W(nks,kls) = 14.4 - 0.06*P - - v(nks) = 1.235 - v(kls) = 1 - - "make" end-members - nks = e-ne + 3.17 + 0.0025*T - 0.115*P - -# - ------------------------------------------------- - melilite - - M1 T1 T2 - Na Ca Mg Fe Al Al Si - geh 0 2 0 0 1 1 1 - ak 0 2 1 0 0 0 2 - fak 0 2 0 1 0 0 2 - nml 1 1 0 0 1 0 2 - - xFeT1 - x -> ------------- - xFeT1 + xMgT1 - - n -> xNaM1 - - y -> xAlT1 - ------------------------------------------------- -# - - starting guesses - x(mel) = 0.10000 - n(mel) = 0.10000 - y(mel) = 0.50000 - - site fractions - xNaM1 = n - xCaM1 = 1 - n - xMgT1 = 1 - x - y + x*y - xFeT1 = x + (-x)*y - xAlT1 = y - xAlT2 = 1/2*y - n - xSiT2 = 1 - 1/2*y + n - - proportions - geh = y - 2n - ak = 1 - x - y + x*y - fak = x + (-x)*y - nml = 2n - - ideal mixing activities - geh = 2*xCaM1**2*xAlT1*xAlT2**(1/2)*xSiT2**(1/2) - ak = xCaM1**2*xMgT1*xSiT2 - fak = xCaM1**2*xFeT1*xSiT2 - nml = 4*xNaM1*xCaM1*xAlT1*xSiT2 - - non-ideality by symmetric formalism - W(geh,ak) = 10 - W(geh,fak) = 7 - W(geh,nml) = 10 - W(ak,fak) = 4 - W(ak,nml) = 15 - W(fak,nml) = 10 - - "make" end-members - fak = ak + 1/2 fa - 1/2 fo + 15 (make) - nml = e-geh + e-ab - e-an - 15 (make) - diff --git a/ref_database/TC_634/tc-ns-dry-it.txt b/ref_database/TC_634/tc-ns-dry-it.txt deleted file mode 100644 index 04bff0b9..00000000 --- a/ref_database/TC_634/tc-ns-dry-it.txt +++ /dev/null @@ -1,1056 +0,0 @@ -# - ==================================================================== - Development for dry ultra-alkaline melting TJBH Nov 2023 - ==================================================================== -# -# - ================== sl-wo-fo-fa-an-ns-ab-q melt ======================== -# - - starting guesses - wo(L) = 0.13613 - sl(L) = 0.10736 - fo(L) = 0.018364 - fa(L) = 0.024795 - ns(L) = 0.38250 - hm(L) = 0.043350 - ek(L) = 5.1609e-5 - ti(L) = 0.031087 - ks(L) = 0.16868 - yan(L) = 0.0023175 order variable - yab(L) = 0.091580 order variable - yen(L) = 0.023640 order variable - ykf(L) = 0.040580 order variable - - site fractions - pq = 1 - wo - sl - ns - fa - fo - hm - ek - ti - ks + yan (1 - ek - fa - fo - hm - ns - ks - sl - ti - wo) + 1/6 yab (3 - 7ek - 7fa - 7fo - 7hm - 7ns - 7ks - 7sl - 7ti - 7wo) + 1/6 yen (-3 + ek + fa + fo + hm + ns + ks + sl + ti + wo) + 1/6 ykf (3 - psl = sl + yan sl + 7/6 yab sl + (-1/6 yen) sl + 7/6 ykf sl + (-yan) + (-1/2 yab) + (-1/2 ykf) - pwo = wo + yan wo + 7/6 yab wo + (-1/6 yen) wo + 7/6 ykf wo + (-yan) - pns = ns + yan ns + 7/6 yab ns + 7/6 ykf ns + (-yab) + (-1/6 yen) ns - phm = hm + yan hm + 7/6 yab hm + 7/6 ykf hm + (-1/6 yen) hm - pek = ek + yan ek + 7/6 yab ek + 7/6 ykf ek + (-1/6 yen) ek - pti = ti + yan ti + 7/6 yab ti + (-1/6 yen) ti + 7/6 ykf ti - pks = ks + yan ks + 7/6 yab ks + (-1/6 yen) ks + 7/6 ykf ks + (-ykf) - pab = yab - pan = yan - pen = yen - pkf = ykf - pol = fo + fa + yan (fo + fa) + 7/6 yab (fo + fa) + 7/6 ykf (fo + fa) + (-1/6 yen) (fo + fa) + (-1/2 yen) - mgM = 4fo - feM = 4fa - CaM = wo - AlM = sl - sumM = 4fo + 4fa + sl + wo - - proportions - q3L = 1 - wo - sl - ns - fa - fo - hm - ek - ti - ks + yan (1 - ek - fa - fo - hm - ns - ks - sl - ti - wo) + 1/6 yab (3 - 7ek - 7fa - 7fo - 7hm - 7ns - 7ks - 7sl - 7ti - 7wo) + 1/6 yen (-3 + ek + fa + fo + hm + ns + ks + sl + ti + wo) + 1/6 ykf ( - sl1L = sl + yan sl + 7/6 yab sl + (-1/6 yen) sl + 7/6 ykf sl + (-yan) + (-1/2 yab) + (-1/2 ykf) - wo1L = wo + yan wo + 7/6 yab wo + (-1/6 yen) wo + 7/6 ykf wo + (-yan) - fo2L = fo + yan fo + 7/6 yab fo + (-1/6 yen) fo + 7/6 ykf fo + (-1/2 yen) - fa2L = fa + yan fa + 7/6 yab fa + 7/6 ykf fa + (-1/6 yen) fa - nmL = ns + yan ns + 7/6 yab ns + 7/6 ykf ns + (-yab) + (-1/6 yen) ns - hmL = hm + yan hm + 7/6 yab hm + 7/6 ykf hm + (-1/6 yen) hm - ekL = ek + yan ek + 7/6 yab ek + 7/6 ykf ek + (-1/6 yen) ek - tiL = ti + yan ti + 7/6 yab ti + (-1/6 yen) ti + 7/6 ykf ti - kmL = ks + yan ks + 7/6 yab ks + (-1/6 yen) ks + 7/6 ykf ks + (-ykf) - anL = yan - ab1L = yab - enL = yen - kfL = ykf - - ideal mixing activities - q3L = pq - sl1L = psl AlM sumM^-1 - wo1L = pwo CaM sumM^-1 - fo2L = pol mgM^4 sumM^-4 - fa2L = pol feM^4 sumM^-4 - nmL = pns - hmL = phm - ekL = pek - tiL = pti - kmL = pks - anL = pan - ab1L = pab - enL = pen - kfL = pkf - - non-ideality by van laar - W(q3L,sl1L) = 17.9 - 0.1 P - W(q3L,wo1L) = 9.5 - W(q3L,fo2L) = 46.7 - 0.54 P - W(q3L,fa2L) = -3 - 0.56 P - W(q3L,nmL) = 2.5 + 0.01 P - W(q3L,hmL) = 20.5 - W(q3L,ekL) = -5.5 - 0.02 P - W(q3L,tiL) = 32.5 - W(q3L,kmL) = 7.4 + 0.93 P - W(q3L,anL) = -9.2 + 0.02 P - W(q3L,ab1L) = 1.9 - W(q3L,enL) = 26.3 - 0.41 P - W(q3L,kfL) = -8 - 0.45 P - W(sl1L,wo1L) = -22.7 + 0.84 P - W(sl1L,fo2L) = 0 - 0.15 P - W(sl1L,fa2L) = 2.5 - W(sl1L,nmL) = -10.1 + 0.03 P - W(sl1L,hmL) = -6 - W(sl1L,ekL) = -2 - W(sl1L,tiL) = 10.5 - 0.03 P - W(sl1L,kmL) = -34 + 0.01 P - W(sl1L,anL) = 2.2 - W(sl1L,ab1L) = -12.4 - 0.05 P - W(sl1L,enL) = 6.5 + 0.01 P - W(sl1L,kfL) = 3.8 - W(wo1L,fo2L) = 34.7 + 0.04 P - W(wo1L,fa2L) = 14.3 - W(wo1L,nmL) = -0.6 - W(wo1L,hmL) = 1 - W(wo1L,ekL) = -11 - W(wo1L,tiL) = 6 - W(wo1L,kmL) = 0.4 - W(wo1L,anL) = 10.5 - W(wo1L,ab1L) = -3.1 - W(wo1L,enL) = 13.6 + 0.09 P - W(wo1L,kfL) = 12.2 - W(fo2L,fa2L) = 17.7 - 0.21 P - W(fo2L,nmL) = 14.1 - 0.08 P - W(fo2L,hmL) = -2.5 - W(fo2L,ekL) = -3 - W(fo2L,tiL) = -6 - 0.16 P - W(fo2L,kmL) = 24.9 + 0.62 P - W(fo2L,anL) = -4.9 - 0.02 P - W(fo2L,ab1L) = 9.2 - W(fo2L,enL) = 1.4 + 0.36 P - W(fo2L,kfL) = -3.4 - W(fa2L,nmL) = 2.8 + 0.02 P - W(fa2L,hmL) = -31 - W(fa2L,ekL) = -1 - W(fa2L,tiL) = -5 + 0.02 P - W(fa2L,kmL) = 19.3 - 0.04 P - W(fa2L,anL) = -5.8 - W(fa2L,ab1L) = 7.6 - W(fa2L,enL) = 3.5 - W(fa2L,kfL) = -2.1 - W(nmL,hmL) = 12.5 - W(nmL,ekL) = -2 - W(nmL,tiL) = 9.5 + 0.14 P - W(nmL,kmL) = -9.2 + 0.03 P - W(nmL,anL) = -7.8 - W(nmL,ab1L) = -0.7 + 0.13 P - W(nmL,enL) = 1.9 - W(nmL,kfL) = -3.9 + 0.02 P - W(hmL,ekL) = -1.5 - W(hmL,tiL) = -6 - W(hmL,kmL) = 11.5 - W(hmL,anL) = -1.5 - W(hmL,ab1L) = -1 - W(hmL,enL) = -1.7 - W(hmL,kfL) = -1.5 - W(ekL,tiL) = -2.5 - W(ekL,kmL) = 0 - W(ekL,anL) = 0.5 - W(ekL,ab1L) = -2 - W(ekL,enL) = -2 - W(ekL,kfL) = -1.5 - W(tiL,kmL) = 3 - W(tiL,anL) = -8.5 - W(tiL,ab1L) = -2.3 - W(tiL,enL) = 6 - W(tiL,kfL) = -8.1 - W(kmL,anL) = 18.5 - W(kmL,ab1L) = 20.7 - W(kmL,enL) = -3 - W(kmL,kfL) = 30.1 + 0.4 P - W(anL,ab1L) = -2.6 - W(anL,enL) = 0 - W(anL,kfL) = 9.4 - W(ab1L,enL) = 0 - W(ab1L,kfL) = 27.5 - W(enL,kfL) = 0 - - v(q3L) = 100 - v(sl1L) = 145 - v(wo1L) = 145 - v(fo2L) = 200 - v(fa2L) = 200 - v(nmL) = 85 - v(hmL) = 50 - v(ekL) = 50 - v(tiL) = 50 - v(kmL) = 85 - v(anL) = 100 - v(ab1L) = 100 - v(enL) = 100 - v(kfL) = 100 - - "make" end-members - q3L = 3 qL - 0.19 - 0.095 P - sl1L = corL + qL - 20.75 - 0.255 P - wo1L = woL - 0.03 + 0.008 P - fo2L = 2 foL + 10.37 - 0.13 P - fa2L = 2 faL + 17.22 - 0.053 P - nmL = neL - 1/2 corL - 1/2 qL + 48.68 - 0.007 T - 0.182 P - hmL = 1/2 hemL + 4.53 - 0.008 P - ekL = 1/2 eskL + 24.49 + 0.185 P - tiL = ruL + 0.75 - 0.246 P - kmL = ksL - 1/2 corL - 1/2 qL + 72.71 - 0.025 T + 0.313 P - anL = woL + corL + qL - 49.44 + 0.018 P - ab1L = neL + 2 qL + 18.27 - 0.032 T - 0.34 P - enL = foL + qL - 16.65 - 0.334 P - kfL = ksL + 2 qL + 1.95 - 0.02 T - 0.131 P - -# - ----------------------------------------------------- - 4Tplag feldspar - - A TB - Na Ca K Al Si - ab 1 0 0 1 3 - san 0 0 1 1 3 - an 0 1 0 2 2 - - ca -> xCaA - - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl) = 0.50391 - k(pl) = 0.015946 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4 ca - xSiTB = 3/4 - 1/4 ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4) - an = 2xCaA xAlTB^(1/2) xSiTB^(1/2) - san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935 T - 0.04 P - W(ab,san) = 24.1 - 0.00957 T + 0.338 P - W(an,san) = 48.5 - 0.13 P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# ----------------------------------------------------- - 4Tplag feldspar - - A TB - Na Ca K Al Si - ab 1 0 0 1 3 - san 0 0 1 1 3 - an 0 1 0 2 2 - - ca -> xCaA - - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(ksp) = 0.010000 - k(ksp) = 0.70000 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4 ca - xSiTB = 3/4 - 1/4 ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4) - an = 2xCaA xAlTB^(1/2) xSiTB^(1/2) - san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935 T - 0.04 P - W(ab,san) = 24.1 - 0.00957 T + 0.338 P - W(an,san) = 48.5 - 0.13 P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - usp Fe2TiO4 0 1 0 0 0 1 0 0 0 1 - ulvospinel - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(sp) = 0.81021 - y(sp) = 0.86370 - c(sp) = 0.0032942 - t(sp) = 0.32233 - Q1(sp) = 0.15307 range -1 <> 1 order variable - Q2(sp) = -0.16135 range -1 <> 1 order variable - Q3(sp) = 0.11726 range -1 <> 1 order variable - - site fractions - xMgT = 1/3 + 1/3 t - 1/3 x + 2/3 Q1 + (-1/3 t) x - xFeT = 1/3 x + 2/3 Q2 + 1/3 t x - xAlT = 2/3 - 1/3 t - 2/3 Q1 - 2/3 Q2 - 2/3 Q3 - 2/3 y + 2/3 c y + 2/3 t y - xFe3T = 2/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - xMgM = 1/3 - 1/3 Q1 + 1/3 t - 1/3 x + (-1/3 t) x - xFeM = -1/3 Q2 + 1/3 x + 1/3 t x - xAlM = 2/3 + 1/3 Q1 + 1/3 Q2 + 1/3 Q3 - c - 2/3 y - 5/6 t + 2/3 c y + 2/3 t y - xFe3M = -1/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - xCrM = c - xTiM = 1/2 t - - proportions - nsp = 1/3 + 1/3 t - 1/3 x - c + 2/3 Q1 + (-1/3 t) x - isp = 2/3 - 2/3 Q1 + 2/3 t - 2/3 x + (-2/3 t) x - nhc = 1/3 x - 1/3 y - t + 2/3 Q2 + 2/3 Q3 + 1/3 t x + 1/3 c y + 1/3 t y - ihc = -t - 2/3 Q2 - 2/3 Q3 + 2/3 x - 2/3 y + 2/3 t x + 2/3 c y + 2/3 t y - nmt = 1/3 y - 2/3 Q3 + (-1/3 c) y + (-1/3 t) y - imt = 2/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - pcr = c - usp = t - - ideal mixing activities - nsp = xMgT xAlM - isp = 2xAlT xMgM^(1/2) xAlM^(1/2) - nhc = xFeT xAlM - ihc = 2xAlT xFeM^(1/2) xAlM^(1/2) - nmt = xFeT xFe3M - imt = 2xFe3T xFeM^(1/2) xFe3M^(1/2) - pcr = xMgT xCrM - usp = 2xFeT xFeM^(1/2) xTiM^(1/2) - - non-ideality by van laar - W(nsp,isp) = -6.7 - W(nsp,nhc) = 3.6 - W(nsp,ihc) = -9.8 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.5 - W(nsp,pcr) = -38.4 - 0.08 P - W(nsp,usp) = 40 - W(isp,nhc) = 2.7 - W(isp,ihc) = -3.5 - W(isp,nmt) = 36.8 - W(isp,imt) = 20.7 - W(isp,pcr) = -21.6 - 0.08 P - W(isp,usp) = 38.2 - W(nhc,ihc) = -6 - W(nhc,nmt) = 17.5 - W(nhc,imt) = 51.6 - W(nhc,pcr) = -53.8 - W(nhc,usp) = 25.7 - W(ihc,nmt) = -4.1 - W(ihc,imt) = 10 - W(ihc,pcr) = -38.8 - W(ihc,usp) = 21 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 12.1 - W(nmt,usp) = 5.2 - W(imt,pcr) = -8.7 - W(imt,usp) = 21.5 - W(pcr,usp) = 15 - - v(nsp) = 1 - v(isp) = 1 - v(nhc) = 1 - v(ihc) = 1 - v(nmt) = 1 - v(imt) = 1 - v(pcr) = 1 - v(usp) = 0.9 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.5 - 0.005763 T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763 T (od) - nmt = e-mt + 0 + 0.005763 T (od) - imt = e-mt + 0.3 (od) - pcr = picr - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - usp Fe2TiO4 0 1 0 0 0 1 0 0 0 1 - ulvospinel - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - xyz variables set to zero: c(mt) - - starting guesses - x(mt) = 0.54864 - y(mt) = 0.15566 - t(mt) = 9.1612e-5 - Q1(mt) = 0.30334 range -1 <> 1 order variable - Q2(mt) = 0.17476 range -1 <> 1 order variable - Q3(mt) = 0.0034623 range -1 <> 1 order variable - - site fractions - xMgT = 1/3 + 1/3 t - 1/3 x + 2/3 Q1 + (-1/3 t) x - xFeT = 1/3 x + 2/3 Q2 + 1/3 t x - xAlT = 2/3 - 1/3 t - 2/3 Q1 - 2/3 Q2 - 2/3 Q3 - 2/3 y + 2/3 t y - xFe3T = 2/3 Q3 + 2/3 y + (-2/3 t) y - xMgM = 1/3 - 1/3 Q1 + 1/3 t - 1/3 x + (-1/3 t) x - xFeM = -1/3 Q2 + 1/3 x + 1/3 t x - xAlM = 2/3 + 1/3 Q1 + 1/3 Q2 + 1/3 Q3 - 2/3 y - 5/6 t + 2/3 t y - xFe3M = -1/3 Q3 + 2/3 y + (-2/3 t) y - xTiM = 1/2 t - - proportions - nsp = 1/3 + 1/3 t - 1/3 x + 2/3 Q1 + (-1/3 t) x - isp = 2/3 - 2/3 Q1 + 2/3 t - 2/3 x + (-2/3 t) x - nhc = 1/3 x - 1/3 y - t + 2/3 Q2 + 2/3 Q3 + 1/3 t x + 1/3 t y - ihc = -t - 2/3 Q2 - 2/3 Q3 + 2/3 x - 2/3 y + 2/3 t x + 2/3 t y - nmt = 1/3 y - 2/3 Q3 + (-1/3 t) y - imt = 2/3 Q3 + 2/3 y + (-2/3 t) y - usp = t - - ideal mixing activities - nsp = xMgT xAlM - isp = 2xAlT xMgM^(1/2) xAlM^(1/2) - nhc = xFeT xAlM - ihc = 2xAlT xFeM^(1/2) xAlM^(1/2) - nmt = xFeT xFe3M - imt = 2xFe3T xFeM^(1/2) xFe3M^(1/2) - usp = 2xFeT xFeM^(1/2) xTiM^(1/2) - - non-ideality by van laar - W(nsp,isp) = -6.7 - W(nsp,nhc) = 3.6 - W(nsp,ihc) = -9.8 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.5 - W(nsp,usp) = 40 - W(isp,nhc) = 2.7 - W(isp,ihc) = -3.5 - W(isp,nmt) = 36.8 - W(isp,imt) = 20.7 - W(isp,usp) = 38.2 - W(nhc,ihc) = -6 - W(nhc,nmt) = 17.5 - W(nhc,imt) = 51.6 - W(nhc,usp) = 25.7 - W(ihc,nmt) = -4.1 - W(ihc,imt) = 10 - W(ihc,usp) = 21 - W(nmt,imt) = 18.1 - W(nmt,usp) = 5.2 - W(imt,usp) = 21.5 - - v(nsp) = 1 - v(isp) = 1 - v(nhc) = 1 - v(ihc) = 1 - v(nmt) = 1 - v(imt) = 1 - v(usp) = 0.9 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.5 - 0.005763 T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763 T (od) - nmt = e-mt + 0 + 0.005763 T (od) - imt = e-mt + 0.3 (od) - -# - ================================================================= - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol) = 0.34109 - c(ol) = 0.0067864 - Q(ol) = 0.0010078 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c x - xFeM2 = Q + x + (-c) x - xCaM2 = c - - proportions - mnt = c - fa = -Q + x - fo = 1 - c - Q - x + c x - cfm = 2Q + (-c) x - - ideal mixing activities - mnt = xMgM1 xCaM2 - fa = xFeM1 xFeM2 - fo = xMgM1 xMgM2 - cfm = xMgM1 xFeM2 - - non-ideality by symmetric formalism - W(mnt,fa) = 24 - W(mnt,fo) = 38 - W(mnt,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - mnt = mont - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - Clinopyroxene: KNCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - *modified 2019 TJBH - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al - di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 - cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 - cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 - crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 - cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 - cbuf Ca1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 - jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 - cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 - cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate - kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - o -> xFeM2 + xMgM2 - n -> xNaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - c -> xCrM1 - t -> xTiM1 - k -> xKM2 - -------------------------------------------------- -# - - starting guesses - x(cpx) = 0.22719 - y(cpx) = 0.084214 - o(cpx) = 0.072587 - n(cpx) = 0.13099 - Q(cpx) = -0.028513 range -1 <> 1 order variable - f(cpx) = 0.095186 - cr(cpx) = 0.00070911 - t(cpx) = 0.042775 - k(cpx) = 0.033946 - - site fractions - xMgM1 = 1 - k - n - Q + t - x - y + k Q + n Q + (-Q) t + k x + n x + (-t) x + Q y + x y - xFeM1 = Q + x + (-k) Q + (-n) Q + Q t + (-k) x + (-n) x + t x + (-Q) y + (-x) y - xAlM1 = -cr - f + k + n + y - 2t - xFe3M1 = f - xCrM1 = cr - xTiM1 = t - xMgM2 = o + Q + (-k) Q + (-n) Q + Q t + (-o) x + (-Q) y - xFeM2 = -Q + k Q + n Q + (-Q) t + o x + Q y - xCaM2 = 1 - k - n - o - xNaM2 = n - xKM2 = k - xSiT = 1 - 1/2 y - xAlT = 1/2 y - - proportions - di = 1 - k - n - o - y - cfs = Q + x + (-k) Q + (-n) Q + Q t + (-k) x + (-n) x + t x + (-Q) y + (-x) y - cats = -cr - f + y - 2t - crdi = cr - cess = f - cbuf = 2t - jd = n - cen = o + Q + (-k) Q + (-n) Q + Q t + (-o) x + (-Q) y - cfm = -x - 2Q + 2k Q + 2n Q + (-2Q) t + k x + n x + o x + (-t) x + 2Q y + x y - kjd = k - - ideal mixing activities - di = xMgM1 xCaM2 xSiT^(1/2) - cfs = xFeM1 xFeM2 xSiT^(1/2) - cats = 1.4142 xAlM1 xCaM2 xSiT^(1/4) xAlT^(1/4) - crdi = 1.4142 xCrM1 xCaM2 xSiT^(1/4) xAlT^(1/4) - cess = 1.4142 xFe3M1 xCaM2 xSiT^(1/4) xAlT^(1/4) - cbuf = 2.8284 xMgM1^(1/2) xTiM1^(1/2) xCaM2 xSiT^(1/4) xAlT^(1/4) - jd = xAlM1 xNaM2 xSiT^(1/2) - cen = xMgM1 xMgM2 xSiT^(1/2) - cfm = xMgM1 xFeM2 xSiT^(1/2) - kjd = xAlM1 xKM2 xSiT^(1/2) - - non-ideality by van laar - W(di,cfs) = 25.8 - 0.03 P - W(di,cats) = 13 - 0.06 P - W(di,crdi) = 8 - W(di,cess) = 8 - W(di,cbuf) = 8 - W(di,jd) = 26 - W(di,cen) = 29.8 - 0.03 P - W(di,cfm) = 20.6 - 0.03 P - W(di,kjd) = 26 - W(cfs,cats) = 25 - 0.1 P - W(cfs,crdi) = 38.3 - W(cfs,cess) = 43.3 - W(cfs,cbuf) = 20.5 - W(cfs,jd) = 24 - W(cfs,cen) = 2.3 - W(cfs,cfm) = 3.5 - W(cfs,kjd) = 24 - W(cats,crdi) = 2 - W(cats,cess) = 2 - W(cats,cbuf) = 6.5 - W(cats,jd) = 6 - W(cats,cen) = 45.2 - 0.35 P - W(cats,cfm) = 27 - 0.1 P - W(cats,kjd) = 6 - W(crdi,cess) = 2 - W(crdi,cbuf) = 5.5 - W(crdi,jd) = 3 - W(crdi,cen) = 52.3 - W(crdi,cfm) = 40.3 - W(crdi,kjd) = 3 - W(cess,cbuf) = 7 - W(cess,jd) = 3 - W(cess,cen) = 57.3 - W(cess,cfm) = 45.3 - W(cess,kjd) = 3 - W(cbuf,jd) = 17 - W(cbuf,cen) = 20 - W(cbuf,cfm) = 22 - W(cbuf,kjd) = 16 - W(jd,cen) = 40 - W(jd,cfm) = 26 - W(jd,kjd) = 30 - W(cen,cfm) = 4 - W(cen,kjd) = 40 - W(cfm,kjd) = 40 - - v(di) = 1.2 - v(cfs) = 1 - v(cats) = 1.9 - v(crdi) = 1.9 - v(cess) = 1.9 - v(cbuf) = 1.9 - v(jd) = 1.2 - v(cen) = 1 - v(cfm) = 1 - v(kjd) = 1.2 - - "make" end-members - cfs = fs + 2.1 - 0.002 T + 0.045 P (tran) - crdi = e-cats + kos - jd + 5.42 - cess = e-cats + acm - jd - 2.99 - cbuf = e-cats + 1/2 per + 1/2 ru - 1/2 cor - 21.58 - 0.0012 T + 0.249 P - cen = en + 3.5 - 0.002 T + 0.048 P (tran) - cfm = 1/2 en + 1/2 fs - 1.6 - 0.002 T + 0.0465 P (od) - kjd = jd - abh + e-san + 9.78 + 0.6 P (make) - -# - ------------------------------------------------- - ilmenite - Full disorder new model TJBH 2019 - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm) = 0.93840 - m(ilm) = 0.26327 - Q(ilm) = 0.53234 order variable - Qt(ilm) = 0.76943 order variable - - site fractions - xFeA = 1/2 i + 1/2 Q + (-1/2 i) m - xTiA = 1/2 i - 1/2 Qt - xFe3A = 1 - i - xMgA = -1/2 Q + 1/2 Qt + 1/2 i m - xFeB = 1/2 i - 1/2 Q + (-1/2 i) m - xTiB = 1/2 i + 1/2 Qt - xFe3B = 1 - i - xMgB = 1/2 Q - 1/2 Qt + 1/2 i m - - proportions - oilm = Q - dilm = i - Q + (-i) m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i m - - ideal mixing activities - oilm = xFeA^(1/2) xTiB^(1/2) - dilm = 2xFeA^(1/4) xTiA^(1/4) xFeB^(1/4) xTiB^(1/4) - hm = xFe3A^(1/2) xFe3B^(1/2) - ogk = xMgA^(1/2) xTiB^(1/2) - dgk = 2xTiA^(1/4) xMgA^(1/4) xTiB^(1/4) xMgB^(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - -# - ------------------------------------------------- - ternary OD ne - - A1 A2 T2 - Na K Ca Na K v Al Si Fe3 - neN 3 0 0 1 0 0 4 0 0 - neS 3 0 0 0 0 1 3 1 0 - neK 0 3 0 0 1 0 4 0 0 - neO 3 0 0 0 1 0 4 0 0 - neC 2 0 1 0 0 1 4 0 0 - neF 3 0 0 1 0 0 0 0 4 - - s -> xvA2 - - 3 xKA1 + xKA2 - k -> ------------------------------- - 3 xKA1 + xKA2 + 3 xNaA1 + xNaA2 - - Q -> -xKA1 + xKA2 - - f -> xFe3T2 - - c -> xCaA1 - ------------------------------------------------- -# - - starting guesses - s(ness) = 0.14154 - k(ness) = 0.88498 - Q(ness) = 0.0062085 range -1 <> 1 order variable - f(ness) = 0.00011827 - c(ness) = 0.0059435 - - site fractions - xNaA1 = 1 + 1/4 Q - c - k + 3/4 c k + 1/4 k s - xKA1 = -1/4 Q + k + (-3/4 c) k + (-1/4 k) s - xCaA1 = c - xNaA2 = 1 - k - s - 3/4 Q + 3/4 c k + 1/4 k s - xKA2 = k + 3/4 Q + (-3/4 c) k + (-1/4 k) s - xvA2 = s - xAlT2 = 1 - 1/4 s - f + 3/4 c - xSiT2 = 1/4 s - 3/4 c - xFe3T2 = f - - proportions - neN = 1 - f - k - s - 3/4 Q + 3/4 c k + 1/4 k s - neS = s - 3c - neK = -1/4 Q + k + (-3/4 c) k + (-1/4 k) s - neO = Q - neC = 3c - neF = f - - ideal mixing activities - neN = xNaA1^3 xNaA2 xAlT2^2 - neS = 3.0792 xNaA1^3 xvA2 xAlT2^(3/2) xSiT2^(1/2) - neK = xKA1^3 xKA2 xAlT2^2 - neO = xNaA1^3 xKA2 xAlT2^2 - neC = 6.7500 xNaA1^2 xCaA1 xvA2 xAlT2^2 - neF = xNaA1^3 xNaA2 xFe3T2^2 - - non-ideality by van laar - W(neN,neS) = 21.9 - 0.92 P - W(neN,neK) = 112.8 - 0.03 P - W(neN,neO) = 11.4 - 0.03 P - W(neN,neC) = 22 - W(neN,neF) = 0 - W(neS,neK) = 79.7 - W(neS,neO) = 25.2 - W(neS,neC) = 5 - W(neS,neF) = 23 - W(neK,neO) = 59.4 + 0.17 P - W(neK,neC) = 100 - W(neK,neF) = 80 - W(neO,neC) = 50 - W(neO,neF) = 13 - W(neC,neF) = 27 - - v(neN) = 1.187 - v(neS) = 1 - v(neK) = 1 - v(neO) = 0.995 - v(neC) = 1 - v(neF) = 1 - - "make" end-members - neN = 4 e-ne + 0.45 + 0.004 T (make) - neS = 3 e-ne + 2 trd - 20.6 + 0.002 T - 0.145 P (make) - neK = 4 kls + 1.2 - 0.0005 T + 0.008 P (make) - neO = 3 e-ne + kls - 1.1 - 0.07 P (make) - neC = 2 e-ne + e-an - neF = 4 e-ne + 4 acm - 4 jd + 167 (make) - -# - ------------------------------------------------- - ternary OD ne - - A1 A2 T2 - Na K Ca Na K v Al Si Fe3 - neN 3 0 0 1 0 0 4 0 0 - neS 3 0 0 0 0 1 3 1 0 - neK 0 3 0 0 1 0 4 0 0 - neO 3 0 0 0 1 0 4 0 0 - neC 2 0 1 0 0 1 4 0 0 - neF 3 0 0 1 0 0 0 0 4 - - s -> xvA2 - - 3 xKA1 + xKA2 - k -> ------------------------------- - 3 xKA1 + xKA2 + 3 xNaA1 + xNaA2 - - Q -> -xKA1 + xKA2 - - f -> xFe3T2 - - c -> xCaA1 - ------------------------------------------------- -# - - starting guesses - s(nesk) = 0.16535 - k(nesk) = 0.80000 - Q(nesk) = 0.50482 range -1 <> 1 order variable - f(nesk) = 0.00026815 - c(nesk) = 0.013832 - - site fractions - xNaA1 = 1 + 1/4 Q - c - k + 3/4 c k + 1/4 k s - xKA1 = -1/4 Q + k + (-3/4 c) k + (-1/4 k) s - xCaA1 = c - xNaA2 = 1 - k - s - 3/4 Q + 3/4 c k + 1/4 k s - xKA2 = k + 3/4 Q + (-3/4 c) k + (-1/4 k) s - xvA2 = s - xAlT2 = 1 - 1/4 s - f + 3/4 c - xSiT2 = 1/4 s - 3/4 c - xFe3T2 = f - - proportions - neN = 1 - f - k - s - 3/4 Q + 3/4 c k + 1/4 k s - neS = s - 3c - neK = -1/4 Q + k + (-3/4 c) k + (-1/4 k) s - neO = Q - neC = 3c - neF = f - - ideal mixing activities - neN = xNaA1^3 xNaA2 xAlT2^2 - neS = 3.0792 xNaA1^3 xvA2 xAlT2^(3/2) xSiT2^(1/2) - neK = xKA1^3 xKA2 xAlT2^2 - neO = xNaA1^3 xKA2 xAlT2^2 - neC = 6.7500 xNaA1^2 xCaA1 xvA2 xAlT2^2 - neF = xNaA1^3 xNaA2 xFe3T2^2 - - non-ideality by van laar - W(neN,neS) = 21.9 - 0.92 P - W(neN,neK) = 112.8 - 0.03 P - W(neN,neO) = 11.4 - 0.03 P - W(neN,neC) = 22 - W(neN,neF) = 0 - W(neS,neK) = 79.7 - W(neS,neO) = 25.2 - W(neS,neC) = 5 - W(neS,neF) = 23 - W(neK,neO) = 59.4 + 0.17 P - W(neK,neC) = 100 - W(neK,neF) = 80 - W(neO,neC) = 50 - W(neO,neF) = 13 - W(neC,neF) = 27 - - v(neN) = 1.187 - v(neS) = 1 - v(neK) = 1 - v(neO) = 0.995 - v(neC) = 1 - v(neF) = 1 - - "make" end-members - neN = 4 e-ne + 0.45 + 0.004 T (make) - neS = 3 e-ne + 2 trd - 20.6 + 0.002 T - 0.145 P (make) - neK = 4 kls + 1.2 - 0.0005 T + 0.008 P (make) - neO = 3 e-ne + kls - 1.1 - 0.07 P (make) - neC = 2 e-ne + e-an - neF = 4 e-ne + 4 acm - 4 jd + 167 (make) - -# - ================== leucite ======================== - leucite -# - - starting guesses - n(lc) = 0.061652 - - site fractions - xNaA = n - xKA = 1 - n - - proportions - nlc = n - klc = 1 - n - - ideal mixing activities - nlc = xNaA - klc = xKA - - non-ideality by van laar - W(nlc,klc) = 14.5 - - v(nlc) = 0.95 - v(klc) = 1 - - "make" end-members - nlc = e-lc + e-ab - e-san + 16.6 - klc = e-lc - -# - ================== kalsilite ======================== - kalsilite -# - - starting guesses - k(kls) = 0.99000 - - site fractions - xKA = k - xNaA = 1 - k - - proportions - nks = 1 - k - kls = k - - ideal mixing activities - nks = xNaA - kls = xKA - - non-ideality by van laar - W(nks,kls) = 14.4 - 0.06 P - - v(nks) = 1.235 - v(kls) = 1 - - "make" end-members - nks = e-ne + 3.17 + 0.0025 T - 0.115 P - - diff --git a/ref_database/TC_634/tc-ns-wet-it.txt b/ref_database/TC_634/tc-ns-wet-it.txt deleted file mode 100644 index 4f7e4747..00000000 --- a/ref_database/TC_634/tc-ns-wet-it.txt +++ /dev/null @@ -1,2118 +0,0 @@ -# - ==================================================================== - IGNEOUS SET in NCKFMASHTOCr - - checked and uploaded 13-12-2019 by ecrg - (see 0_version_notes.txt) - - use with tc-ds633.txt - tc350 and upwards - - File history: - - first provided as tc-KNCFMASTOCr.txt via - Tim Holland's website, June 2018 - - updated Apr2019 to correct minor inconsistencies - between system files - - reformatted Dec 2019 by ecrg: - - tc350-compatibility - - Cbar1 and Ibar plag are now named plc, pli, for - consistency among files; users can use samecoding - script to rename preferred one as pl. - - New TJBH 2019 model - - Includes ab, an, kf, en interior species. - - Includes new 2020 ternary plag model - - Includes updated ilm spinel models, and Ti in melt - - phases: liq pl spn g ol opx cpx ilm ksp - ==================================================================== -# -# - ================== sl-wo-fo-fa-an-ne-ab-q melt ======================== -# - - xyz variables set to zero: ek(L) - - starting guesses - wo(L) = 0.0036222 - sl(L) = 0.0017427 - fo(L) = 0.00047230 - fa(L) = 0.0021487 - ne(L) = 0.20586 - hm(L) = 0.0073959 - ti(L) = 0.0050028 - ks(L) = 0.091352 - h2o(L) = 0.42038 - yan(L) = 0.0011378 order variable - yab(L) = 0.22343 order variable - yen(L) = 0.0050112 order variable - ykf(L) = 0.047927 order variable - - site fractions - pq = 1 - wo - sl - ne - fa - fo - hm - ti - ks - h2o + yan (1 - fa - fo - hm - ne - ks - sl - ti - wo - h2o) + 2/3 yab (-fa - fo - hm - ne - ks - sl - ti - wo - h2o) + 1/6 yen (-3 + fa + fo + hm + ne + ks + sl + ti + wo + h2o) + 2/3 ykf (-fa - fo - psl = sl + yan sl + 2/3 yab sl + (-1/6 yen) sl + 2/3 ykf sl + (-yan) - pwo = wo + yan wo + 2/3 yab wo + (-1/6 yen) wo + 2/3 ykf wo + (-yan) - pne = ne + yan ne + 2/3 yab ne + 2/3 ykf ne + (-yab) + (-1/6 yen) ne - phm = hm + yan hm + 2/3 yab hm + 2/3 ykf hm + (-1/6 yen) hm - pti = ti + yan ti + 2/3 yab ti + (-1/6 yen) ti + 2/3 ykf ti - pks = ks + yan ks + 2/3 yab ks + (-1/6 yen) ks + 2/3 ykf ks + (-ykf) - pab = yab - pan = yan - pen = yen - pkf = ykf - pol = fo + fa + yan (fo + fa) + 2/3 yab (fo + fa) + 2/3 ykf (fo + fa) + (-1/6 yen) (fo + fa) + (-1/2 yen) - sumF = 1 - h2o + (-2/3 yab) h2o + (-2/3 ykf) h2o + 1/6 yen h2o + (-yan) h2o - mgM = 4fo - feM = 4fa - CaM = wo - AlM = sl - sumM = 4fo + 4fa + sl + wo - xh = h2o - xv = 1 - h2o - - proportions - q3L = 1 - wo - sl - ne - fa - fo - hm - ti - ks - h2o + yan (1 - fa - fo - hm - ne - ks - sl - ti - wo - h2o) + 2/3 yab (-fa - fo - hm - ne - ks - sl - ti - wo - h2o) + 1/6 yen (-3 + fa + fo + hm + ne + ks + sl + ti + wo + h2o) + 2/3 ykf (-fa - fo - sl1L = sl + yan sl + 2/3 yab sl + (-1/6 yen) sl + 2/3 ykf sl + (-yan) - wo1L = wo + yan wo + 2/3 yab wo + (-1/6 yen) wo + 2/3 ykf wo + (-yan) - fo2L = fo + yan fo + 2/3 yab fo + (-1/6 yen) fo + 2/3 ykf fo + (-1/2 yen) - fa2L = fa + yan fa + 2/3 yab fa + 2/3 ykf fa + (-1/6 yen) fa - ne1L = ne + yan ne + 2/3 yab ne + 2/3 ykf ne + (-yab) + (-1/6 yen) ne - hmL = hm + yan hm + 2/3 yab hm + 2/3 ykf hm + (-1/6 yen) hm - tiL = ti + yan ti + 2/3 yab ti + (-1/6 yen) ti + 2/3 ykf ti - ks1L = ks + yan ks + 2/3 yab ks + (-1/6 yen) ks + 2/3 ykf ks + (-ykf) - anL = yan - ab1L = yab - enL = yen - kfL = ykf - h2o1L = h2o + yan h2o + 2/3 yab h2o + (-1/6 yen) h2o + 2/3 ykf h2o - - ideal mixing activities - q3L = xv^2 sumF^-1 pq - sl1L = xv^2 sumF^-1 psl AlM sumM^-1 - wo1L = xv^2 sumF^-1 pwo CaM sumM^-1 - fo2L = xv^2 sumF^-1 pol mgM^4 sumM^-4 - fa2L = xv^2 sumF^-1 pol feM^4 sumM^-4 - ne1L = xv^2 sumF^-1 pne - hmL = xv^2 sumF^-1 phm - tiL = xv^2 sumF^-1 pti - ks1L = xv^2 sumF^-1 pks - anL = xv^2 sumF^-1 pan - ab1L = xv^2 sumF^-1 pab - enL = xv^2 sumF^-1 pen - kfL = xv^2 sumF^-1 pkf - h2o1L = xh^2 - - non-ideality by van laar - W(q3L,sl1L) = 11.2 - 0.1 P - W(q3L,wo1L) = 14.7 - W(q3L,fo2L) = 44.7 - 0.54 P - W(q3L,fa2L) = 4.6 - 0.56 P - W(q3L,ne1L) = 10.9 - W(q3L,hmL) = 19.8 - W(q3L,tiL) = 32 - W(q3L,ks1L) = -1.9 + 0.07 P - W(q3L,anL) = -13.2 + 0.02 P - W(q3L,ab1L) = 0.3 - W(q3L,enL) = 34.6 - 0.41 P - W(q3L,kfL) = -5.1 - 0.48 P - W(q3L,h2o1L) = 18.4 - 1.39 P - W(sl1L,wo1L) = -26 + 0.84 P - W(sl1L,fo2L) = 6.8 - 0.15 P - W(sl1L,fa2L) = 2.3 - W(sl1L,ne1L) = 16.6 - W(sl1L,hmL) = -4.8 - W(sl1L,tiL) = 14 - 0.03 P - W(sl1L,ks1L) = 3.3 + 0.02 P - W(sl1L,anL) = 2.2 - W(sl1L,ab1L) = 0 - W(sl1L,enL) = 1.4 + 0.01 P - W(sl1L,kfL) = 4.4 - W(sl1L,h2o1L) = 13.9 - 0.96 P - W(wo1L,fo2L) = 31.4 + 0.04 P - W(wo1L,fa2L) = 24.4 - W(wo1L,ne1L) = -2.2 - 0.02 P - W(wo1L,hmL) = 0.6 - W(wo1L,tiL) = 9.7 + 0.03 P - W(wo1L,ks1L) = 7.6 + 0.03 P - W(wo1L,anL) = 9.4 - W(wo1L,ab1L) = 5.8 - W(wo1L,enL) = 13.3 + 0.09 P - W(wo1L,kfL) = 9.5 - W(wo1L,h2o1L) = 22.7 - 1.11 P - W(fo2L,fa2L) = 17.7 - 0.21 P - W(fo2L,ne1L) = 2.3 + 0.02 P - W(fo2L,hmL) = -0.4 - W(fo2L,tiL) = 2.5 - 0.16 P - W(fo2L,ks1L) = 11.4 - W(fo2L,anL) = -3.2 - 0.02 P - W(fo2L,ab1L) = 1.9 - W(fo2L,enL) = 1.4 + 0.36 P - W(fo2L,kfL) = -3.5 - W(fo2L,h2o1L) = 22.4 - 1.73 P - W(fa2L,ne1L) = 7.5 - 0.05 P - W(fa2L,hmL) = -30.2 - W(fa2L,tiL) = -10.2 + 0.02 P - W(fa2L,ks1L) = 8.2 - W(fa2L,anL) = -6.5 - W(fa2L,ab1L) = 0.6 - W(fa2L,enL) = 2.9 - W(fa2L,kfL) = -5.9 - W(fa2L,h2o1L) = 19.7 - 1.52 P - W(ne1L,hmL) = 9.2 - W(ne1L,tiL) = 10.8 + 0.14 P - W(ne1L,ks1L) = 4 - W(ne1L,anL) = 8.2 - W(ne1L,ab1L) = -2.2 + 0.12 P - W(ne1L,enL) = 2.6 - W(ne1L,kfL) = -3.5 + 0.09 P - W(ne1L,h2o1L) = -10.8 + 0.02 P - W(hmL,tiL) = -3 - W(hmL,ks1L) = 9.8 - W(hmL,anL) = -0.4 - W(hmL,ab1L) = 0.7 - W(hmL,enL) = -1.2 - W(hmL,kfL) = 0.7 - W(hmL,h2o1L) = 57.6 - 0.66 P - W(tiL,ks1L) = 2.6 - W(tiL,anL) = -3.8 - W(tiL,ab1L) = -0.6 - W(tiL,enL) = 16.3 - W(tiL,kfL) = -6.9 - W(tiL,h2o1L) = 29 - 0.6 P - W(ks1L,anL) = -8.2 - W(ks1L,ab1L) = 0.5 - W(ks1L,enL) = -3 - W(ks1L,kfL) = 33.3 + 0.42 P - W(ks1L,h2o1L) = -54.9 + 2.62 P - W(anL,ab1L) = 0.2 - W(anL,enL) = 0 - W(anL,kfL) = 0 - W(anL,h2o1L) = -50.3 - 0.19 P - W(ab1L,enL) = 0 - W(ab1L,kfL) = 9.3 - W(ab1L,h2o1L) = -29.4 - 0.29 P - W(enL,kfL) = 0 - W(enL,h2o1L) = 4.3 - 0.18 P - W(kfL,h2o1L) = -1.5 - 0.85 P - - v(q3L) = 100 - v(sl1L) = 145 - v(wo1L) = 145 - v(fo2L) = 200 - v(fa2L) = 100 - v(ne1L) = 100 - v(hmL) = 50 - v(tiL) = 50 - v(ks1L) = 100 - v(anL) = 100 - v(ab1L) = 100 - v(enL) = 100 - v(kfL) = 100 - v(h2o1L) = 85 - - "make" end-members - q3L = 3 qL - 0.3 - 0.057 P - sl1L = silL + 8.27 - 0.355 P - wo1L = woL + 0.13 - 0.098 P - fo2L = 2 foL + 8.63 - 0.182 P - fa2L = 2 faL + 17.14 - 0.024 P - ne1L = neL + 4.61 - 0.146 P - hmL = 1/2 hemL + 3.88 - 0.027 P - tiL = ruL + 0.62 - 0.259 P - ks1L = ksL - 0.84 - 0.021 P - anL = woL + silL - 28.06 + 0.018 P - ab1L = abL + 6.5 - 0.131 P - enL = foL + qL - 18.31 - 0.365 P - kfL = kspL + 6.6 - 0.081 P - h2o1L = h2oL + 10.29 - 0.0039 T + 0.00016 P (mod) - -# - ================================================================= - Aqueous fluid: KNCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology 59, 881-900. - - All end-members except H2O mix together on one "site" as simple - molecular mixing units. H2O occupies a second mixing unit with - its entropic contribution doubled. - - Compositional variables simply represent the proportions of - corresponding mixing units. - - End-members other than H2O are constructed by modifying the - properties of "melt end-members". However the model does not allow - for complete solution between silicate melt and aqueous fluid. - -------------------------------------------------- -# - - starting guesses - ne(fl) = 0.0020000 - ks(fl) = 0.0020000 - h2o(fl) = 0.95000 - - site fractions - pq = 1 - ne - ks - h2o - pne = ne - pks = ks - ph2o = h2o - fac = 1 - h2o - - proportions - qfL = 1 - ne - ks - h2o - nefL = ne - ksfL = ks - H2O = h2o - - ideal mixing activities - qfL = fac pq - nefL = fac pne - ksfL = fac pks - H2O = ph2o^2 - - non-ideality by symmetric formalism - W(qfL,nefL) = 0 - W(qfL,ksfL) = 0 - W(qfL,H2O) = 74.8 - 0.93 P - W(nefL,ksfL) = 0 - W(nefL,H2O) = 46.7 - 0.8 P - W(ksfL,H2O) = 79.3 - 1.44 P - - "make" end-members - qfL = 3 qL + 10.38 - 0.115 P (make) - nefL = neL + 13.89 - 0.36 P (make) - ksfL = ksL + 59.68 - 0.935 P (make) - -# - ----------------------------------------------------- - 4Tplag feldspar - - A TB - Na Ca K Al Si - ab 1 0 0 1 3 - san 0 0 1 1 3 - an 0 1 0 2 2 - - ca -> xCaA - - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(pl) = 0.22328 - k(pl) = 0.032004 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4 ca - xSiTB = 3/4 - 1/4 ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4) - an = 2xCaA xAlTB^(1/2) xSiTB^(1/2) - san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935 T - 0.04 P - W(ab,san) = 24.1 - 0.00957 T + 0.338 P - W(an,san) = 48.5 - 0.13 P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# ----------------------------------------------------- - 4Tplag feldspar - - A TB - Na Ca K Al Si - ab 1 0 0 1 3 - san 0 0 1 1 3 - an 0 1 0 2 2 - - ca -> xCaA - - k -> xKA - ------------------------------------------------- -# - - starting guesses - ca(ksp) = 0.0072681 - k(ksp) = 0.32066 - - site fractions - xNaA = 1 - ca - k - xCaA = ca - xKA = k - xAlTB = 1/4 + 1/4 ca - xSiTB = 3/4 - 1/4 ca - - proportions - ab = 1 - k - ca - an = ca - san = k - - ideal mixing activities - ab = 1.7548 xNaA xAlTB^(1/4) xSiTB^(3/4) - an = 2xCaA xAlTB^(1/2) xSiTB^(1/2) - san = 1.7548 xKA xAlTB^(1/4) xSiTB^(3/4) - - non-ideality by van laar - W(ab,an) = 14.6 - 0.00935 T - 0.04 P - W(ab,san) = 24.1 - 0.00957 T + 0.338 P - W(an,san) = 48.5 - 0.13 P - - v(ab) = 0.674 - v(an) = 0.55 - v(san) = 1 - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - usp Fe2TiO4 0 1 0 0 0 1 0 0 0 1 - ulvospinel - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - starting guesses - x(sp) = 0.10000 - y(sp) = 0.050000 - c(sp) = 0.050000 - t(sp) = 0.050000 - Q1(sp) = 0.20000 order variable - Q2(sp) = 0.20000 order variable - Q3(sp) = 0.20000 order variable - - site fractions - xMgT = 1/3 + 1/3 t - 1/3 x + 2/3 Q1 + (-1/3 t) x - xFeT = 1/3 x + 2/3 Q2 + 1/3 t x - xAlT = 2/3 - 1/3 t - 2/3 Q1 - 2/3 Q2 - 2/3 Q3 - 2/3 y + 2/3 c y + 2/3 t y - xFe3T = 2/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - xMgM = 1/3 - 1/3 Q1 + 1/3 t - 1/3 x + (-1/3 t) x - xFeM = -1/3 Q2 + 1/3 x + 1/3 t x - xAlM = 2/3 + 1/3 Q1 + 1/3 Q2 + 1/3 Q3 - c - 2/3 y - 5/6 t + 2/3 c y + 2/3 t y - xFe3M = -1/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - xCrM = c - xTiM = 1/2 t - - proportions - nsp = 1/3 + 1/3 t - 1/3 x - c + 2/3 Q1 + (-1/3 t) x - isp = 2/3 - 2/3 Q1 + 2/3 t - 2/3 x + (-2/3 t) x - nhc = 1/3 x - 1/3 y - t + 2/3 Q2 + 2/3 Q3 + 1/3 t x + 1/3 c y + 1/3 t y - ihc = -t - 2/3 Q2 - 2/3 Q3 + 2/3 x - 2/3 y + 2/3 t x + 2/3 c y + 2/3 t y - nmt = 1/3 y - 2/3 Q3 + (-1/3 c) y + (-1/3 t) y - imt = 2/3 Q3 + 2/3 y + (-2/3 c) y + (-2/3 t) y - pcr = c - usp = t - - ideal mixing activities - nsp = xMgT xAlM - isp = 2xAlT xMgM^(1/2) xAlM^(1/2) - nhc = xFeT xAlM - ihc = 2xAlT xFeM^(1/2) xAlM^(1/2) - nmt = xFeT xFe3M - imt = 2xFe3T xFeM^(1/2) xFe3M^(1/2) - pcr = xMgT xCrM - usp = 2xFeT xFeM^(1/2) xTiM^(1/2) - - non-ideality by van laar - W(nsp,isp) = -6.7 - W(nsp,nhc) = 3.6 - W(nsp,ihc) = -9.8 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.5 - W(nsp,pcr) = -38.4 - 0.08 P - W(nsp,usp) = 40 - W(isp,nhc) = 2.7 - W(isp,ihc) = -3.5 - W(isp,nmt) = 36.8 - W(isp,imt) = 20.7 - W(isp,pcr) = -21.6 - 0.08 P - W(isp,usp) = 38.2 - W(nhc,ihc) = -6 - W(nhc,nmt) = 17.5 - W(nhc,imt) = 51.6 - W(nhc,pcr) = -53.8 - W(nhc,usp) = 25.7 - W(ihc,nmt) = -4.1 - W(ihc,imt) = 10 - W(ihc,pcr) = -38.8 - W(ihc,usp) = 21 - W(nmt,imt) = 18.1 - W(nmt,pcr) = 12.1 - W(nmt,usp) = 5.2 - W(imt,pcr) = -8.7 - W(imt,usp) = 21.5 - W(pcr,usp) = 15 - - v(nsp) = 1 - v(isp) = 1 - v(nhc) = 1 - v(ihc) = 1 - v(nmt) = 1 - v(imt) = 1 - v(pcr) = 1 - v(usp) = 0.9 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.5 - 0.005763 T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763 T (od) - nmt = e-mt + 0 + 0.005763 T (od) - imt = e-mt + 0.3 (od) - pcr = picr - -# - ================================================================= - Spinel: FMATOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - coded by axe attack on 04 December 2015 - - E-m Formula Mixing sites - T M - Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti - nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel - isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel - nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite - ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite - nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite - imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite - pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite - usp Fe2TiO4 0 1 0 0 0 1 0 0 0 1 - ulvospinel - - x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) - y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) - c -> xCrM - t -> 2 xTiM - Q1 -> -xMgM + xMgT - order variable - Q2 -> -xFeM + xFeT - order variable - Q3 -> -xFe3M + xFe3T - order variable - -------------------------------------------------- -# - - xyz variables set to zero: c(mt) - - starting guesses - x(mt) = 0.97246 - y(mt) = 0.98003 - t(mt) = 0.0057593 - Q1(mt) = 0.026589 range -1 <> 1 order variable - Q2(mt) = -0.19247 range -1 <> 1 order variable - Q3(mt) = 0.13170 range -1 <> 1 order variable - - site fractions - xMgT = 1/3 + 1/3 t - 1/3 x + 2/3 Q1 + (-1/3 t) x - xFeT = 1/3 x + 2/3 Q2 + 1/3 t x - xAlT = 2/3 - 1/3 t - 2/3 Q1 - 2/3 Q2 - 2/3 Q3 - 2/3 y + 2/3 t y - xFe3T = 2/3 Q3 + 2/3 y + (-2/3 t) y - xMgM = 1/3 - 1/3 Q1 + 1/3 t - 1/3 x + (-1/3 t) x - xFeM = -1/3 Q2 + 1/3 x + 1/3 t x - xAlM = 2/3 + 1/3 Q1 + 1/3 Q2 + 1/3 Q3 - 2/3 y - 5/6 t + 2/3 t y - xFe3M = -1/3 Q3 + 2/3 y + (-2/3 t) y - xTiM = 1/2 t - - proportions - nsp = 1/3 + 1/3 t - 1/3 x + 2/3 Q1 + (-1/3 t) x - isp = 2/3 - 2/3 Q1 + 2/3 t - 2/3 x + (-2/3 t) x - nhc = 1/3 x - 1/3 y - t + 2/3 Q2 + 2/3 Q3 + 1/3 t x + 1/3 t y - ihc = -t - 2/3 Q2 - 2/3 Q3 + 2/3 x - 2/3 y + 2/3 t x + 2/3 t y - nmt = 1/3 y - 2/3 Q3 + (-1/3 t) y - imt = 2/3 Q3 + 2/3 y + (-2/3 t) y - usp = t - - ideal mixing activities - nsp = xMgT xAlM - isp = 2xAlT xMgM^(1/2) xAlM^(1/2) - nhc = xFeT xAlM - ihc = 2xAlT xFeM^(1/2) xAlM^(1/2) - nmt = xFeT xFe3M - imt = 2xFe3T xFeM^(1/2) xFe3M^(1/2) - usp = 2xFeT xFeM^(1/2) xTiM^(1/2) - - non-ideality by van laar - W(nsp,isp) = -6.7 - W(nsp,nhc) = 3.6 - W(nsp,ihc) = -9.8 - W(nsp,nmt) = 43.2 - W(nsp,imt) = 49.5 - W(nsp,usp) = 40 - W(isp,nhc) = 2.7 - W(isp,ihc) = -3.5 - W(isp,nmt) = 36.8 - W(isp,imt) = 20.7 - W(isp,usp) = 38.2 - W(nhc,ihc) = -6 - W(nhc,nmt) = 17.5 - W(nhc,imt) = 51.6 - W(nhc,usp) = 25.7 - W(ihc,nmt) = -4.1 - W(ihc,imt) = 10 - W(ihc,usp) = 21 - W(nmt,imt) = 18.1 - W(nmt,usp) = 5.2 - W(imt,usp) = 21.5 - - v(nsp) = 1 - v(isp) = 1 - v(nhc) = 1 - v(ihc) = 1 - v(nmt) = 1 - v(imt) = 1 - v(usp) = 0.9 - - "make" end-members - nsp = o-sp - isp = o-sp + 23.5 - 0.005763 T (od) - nhc = o-herc - ihc = o-herc + 23.6 - 0.005763 T (od) - nmt = e-mt + 0 + 0.005763 T (od) - imt = e-mt + 0.3 (od) - -# - ================================================================= - garnet: CFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - modified TJBH 2019 for knor - - E-m Formula Mixing sites - M1 M2 - Mg Fe Ca Al Cr Fe3 Mg Ti - py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 - alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 - gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 - kho Mg3Fe2Si3O12 3 0 0 0 0 2 0 0 - knr Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 - tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 - - x -> xFeM1/(xFeM1 + xMgM1) - c -> xCaM1 - f -> xFe3M2 - cr -> xCrM2 - t -> xTiM2 - -------------------------------------------------- -# - - xyz variables set to zero: cr(g) - - starting guesses - x(g) = 0.30000 - c(g) = 0.20000 - f(g) = 0.010000 - t(g) = 0.0010000 - - site fractions - xMgM1 = 1 - c - x + c x - xFeM1 = x + (-c) x - xCaM1 = c - xAlM2 = 1 - f - 2t - xFe3M2 = f - xMgM2 = t - xTiM2 = t - - proportions - py = 1 - c - f - x - 4t + c x - alm = x + (-c) x - gr = c - kho = f - tig = 4t - - ideal mixing activities - py = xMgM1^3 xAlM2^2 - alm = xFeM1^3 xAlM2^2 - gr = xCaM1^3 xAlM2^2 - kho = xMgM1^3 xFe3M2^2 - tig = 8xMgM1^3 xAlM2 xMgM2^(1/2) xTiM2^(1/2) - - non-ideality by van laar - W(py,alm) = 4 + 0.1 P - W(py,gr) = 45.9 - 0.01 T + 0.04 P - W(py,kho) = 5 - W(py,tig) = 0 - W(alm,gr) = 17 - 0.01 T + 0.1 P - W(alm,kho) = -10.7 + 0.031 P - W(alm,tig) = 0 - W(gr,kho) = -96.5 - 0.01 T + 0.23 P - W(gr,tig) = 0 - W(kho,tig) = 0 - - v(py) = 1 - v(alm) = 1 - v(gr) = 2.5 - v(kho) = 1 - v(tig) = 1 - - "make" end-members - kho = andr - gr + py + 79.2 - 0.111 P (make) - tig = py + 1/2 per + 1/2 ru - 1/2 cor + 52.2 - 0.0173 T (make) - -# - ================================================================= - olivine: CFMS - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - - E-m Formula Mixing sites - M1 M2 - Mg Fe Mg Fe Ca - mont CaMgSiO4 1 0 0 0 1 - fa Fe2SiO4 0 1 0 1 0 - fo Mg2SiO4 1 0 1 0 0 - cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - c -> xCaM2 - Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable - - -------------------------------------------------- -# - - starting guesses - x(ol) = 0.10000 - c(ol) = 0.0020000 - Q(ol) = 0.010000 order variable - - site fractions - xMgM1 = 1 + Q - x - xFeM1 = -Q + x - xMgM2 = 1 - c - Q - x + c x - xFeM2 = Q + x + (-c) x - xCaM2 = c - - proportions - mnt = c - fa = -Q + x - fo = 1 - c - Q - x + c x - cfm = 2Q + (-c) x - - ideal mixing activities - mnt = xMgM1 xCaM2 - fa = xFeM1 xFeM2 - fo = xMgM1 xMgM2 - cfm = xMgM1 xFeM2 - - non-ideality by symmetric formalism - W(mnt,fa) = 24 - W(mnt,fo) = 38 - W(mnt,cfm) = 24 - W(fa,fo) = 9 - W(fa,cfm) = 4.5 - W(fo,cfm) = 4.5 - - "make" end-members - mnt = mont - cfm = 1/2 fa + 1/2 fo - -# - ================================================================= - Orthopyroxene: NCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - *modified 2019 TJBH - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al - en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 - fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 - fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate - odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 - mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 - cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 - obuf Mg1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 - mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 - ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - c -> xCaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - t -> xTiM1 - cr -> xCrM1 - j -> xNaM2 - -------------------------------------------------- -# - - xyz variables set to zero: cr(opx) - - starting guesses - x(opx) = 0.65717 - y(opx) = 0.022044 - c(opx) = 0.013272 - Q(opx) = -0.16400 range -1 <> 1 order variable - f(opx) = 0.032043 - t(opx) = 3.0551e-5 - j(opx) = 0.021146 - - site fractions - xMgM1 = 1 - j - Q + t - x - y + j Q + (-Q) t + j x + (-t) x + Q y + x y - xFeM1 = Q + x + (-j) Q + Q t + (-j) x + t x + (-Q) y + (-x) y - xAlM1 = -f + j + y - 2t - xFe3M1 = f - xTiM1 = t - xMgM2 = 1 - c - j + Q - x + (-j) Q + Q t + c x + j x + (-Q) y - xFeM2 = -Q + x + j Q + (-Q) t + (-c) x + (-j) x + Q y - xCaM2 = c - xNaM2 = j - xSiT = 1 - 1/2 y - xAlT = 1/2 y - - proportions - en = 1 - c - j + Q - x - y + (-j) Q + Q t + c x + j x + (-Q) y - fs = Q + x + (-j) Q + Q t + (-j) x + t x + (-Q) y + (-x) y - fm = -2Q + 2j Q + (-2Q) t + (-c) x + (-t) x + 2Q y + x y - odi = c - mgts = -f + y - 2t - obuf = 2t - mess = f - ojd = j - - ideal mixing activities - en = xMgM1 xMgM2 xSiT^(1/2) - fs = xFeM1 xFeM2 xSiT^(1/2) - fm = xMgM1 xFeM2 xSiT^(1/2) - odi = xMgM1 xCaM2 xSiT^(1/2) - mgts = 1.4142 xAlM1 xMgM2 xSiT^(1/4) xAlT^(1/4) - obuf = 2.8284 xMgM1^(1/2) xTiM1^(1/2) xMgM2 xSiT^(1/4) xAlT^(1/4) - mess = 1.4142 xFe3M1 xMgM2 xSiT^(1/4) xAlT^(1/4) - ojd = xAlM1 xNaM2 xSiT^(1/2) - - non-ideality by van laar - W(en,fs) = 5.2 - W(en,fm) = 1.7 - W(en,odi) = 29 + 0.15 P - W(en,mgts) = 12.5 - 0.04 P - W(en,obuf) = 6 - W(en,mess) = 8 - W(en,ojd) = 35 - W(fs,fm) = 5 - W(fs,odi) = 25 + 0.08 P - W(fs,mgts) = 11 - 0.15 P - W(fs,obuf) = 6.5 - W(fs,mess) = 10 - W(fs,ojd) = 35 - W(fm,odi) = 21 + 0.08 P - W(fm,mgts) = 15 - 0.15 P - W(fm,obuf) = 7.5 - W(fm,mess) = 12 - W(fm,ojd) = 35 - W(odi,mgts) = 75.5 - 0.84 P - W(odi,obuf) = 37 - W(odi,mess) = 20 - W(odi,ojd) = 35 - W(mgts,obuf) = 10.5 - W(mgts,mess) = 2 - W(mgts,ojd) = 7 - W(obuf,mess) = 6 - W(obuf,ojd) = 20 - W(mess,ojd) = -11 - - v(en) = 1 - v(fs) = 1 - v(fm) = 1 - v(odi) = 1.2 - v(mgts) = 1 - v(obuf) = 1 - v(mess) = 1 - v(ojd) = 1.2 - - "make" end-members - fm = 1/2 en + 1/2 fs - 6.6 (od) - odi = di + 2.6 + 0.005 P (tran) - obuf = mgts + 1/2 per + 1/2 ru - 1/2 cor - 3.82 - 0.0051 T + 0.37 P - mess = mgts + acm - jd + 0.12 - 0.089 P - ojd = jd + 18.49 - -# - ================================================================= - Clinopyroxene: KNCFMASTOCr - - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - *modified 2019 TJBH - - E-m Formula Mixing sites - M1 M2 T* - Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al - di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 - cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 - cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 - crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 - cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 - cbuf Ca1.5AlTi0.5SiO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 - jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 - cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 - cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate - kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 - *use 1/4 entropy of mixing from T-site - - x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) - y -> 2 xAlT - o -> xFeM2 + xMgM2 - n -> xNaM2 - Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable - f -> xFe3M1 - c -> xCrM1 - t -> xTiM1 - k -> xKM2 - -------------------------------------------------- -# - - xyz variables set to zero: cr(cpx) - - starting guesses - x(cpx) = 0.67042 - y(cpx) = 2.0951e-6 - o(cpx) = 0.098948 - n(cpx) = 0.67494 - Q(cpx) = -0.061981 range -1 <> 1 order variable - f(cpx) = 0.53201 - t(cpx) = 0.027847 - k(cpx) = 0.011737 - - site fractions - xMgM1 = 1 - k - n - Q + t - x - y + k Q + n Q + (-Q) t + k x + n x + (-t) x + Q y + x y - xFeM1 = Q + x + (-k) Q + (-n) Q + Q t + (-k) x + (-n) x + t x + (-Q) y + (-x) y - xAlM1 = -f + k + n + y - 2t - xFe3M1 = f - xTiM1 = t - xMgM2 = o + Q + (-k) Q + (-n) Q + Q t + (-o) x + (-Q) y - xFeM2 = -Q + k Q + n Q + (-Q) t + o x + Q y - xCaM2 = 1 - k - n - o - xNaM2 = n - xKM2 = k - xSiT = 1 - 1/2 y - xAlT = 1/2 y - - proportions - di = 1 - k - n - o - y - cfs = Q + x + (-k) Q + (-n) Q + Q t + (-k) x + (-n) x + t x + (-Q) y + (-x) y - cats = -f + y - 2t - cess = f - cbuf = 2t - jd = n - cen = o + Q + (-k) Q + (-n) Q + Q t + (-o) x + (-Q) y - cfm = -x - 2Q + 2k Q + 2n Q + (-2Q) t + k x + n x + o x + (-t) x + 2Q y + x y - kjd = k - - ideal mixing activities - di = xMgM1 xCaM2 xSiT^(1/2) - cfs = xFeM1 xFeM2 xSiT^(1/2) - cats = 1.4142 xAlM1 xCaM2 xSiT^(1/4) xAlT^(1/4) - cess = 1.4142 xFe3M1 xCaM2 xSiT^(1/4) xAlT^(1/4) - cbuf = 2.8284 xMgM1^(1/2) xTiM1^(1/2) xCaM2 xSiT^(1/4) xAlT^(1/4) - jd = xAlM1 xNaM2 xSiT^(1/2) - cen = xMgM1 xMgM2 xSiT^(1/2) - cfm = xMgM1 xFeM2 xSiT^(1/2) - kjd = xAlM1 xKM2 xSiT^(1/2) - - non-ideality by van laar - W(di,cfs) = 25.8 - 0.03 P - W(di,cats) = 13 - 0.06 P - W(di,cess) = 8 - W(di,cbuf) = 8 - W(di,jd) = 26 - W(di,cen) = 29.8 - 0.03 P - W(di,cfm) = 20.6 - 0.03 P - W(di,kjd) = 26 - W(cfs,cats) = 25 - 0.1 P - W(cfs,cess) = 43.3 - W(cfs,cbuf) = 20.5 - W(cfs,jd) = 24 - W(cfs,cen) = 2.3 - W(cfs,cfm) = 3.5 - W(cfs,kjd) = 24 - W(cats,cess) = 2 - W(cats,cbuf) = 6.5 - W(cats,jd) = 6 - W(cats,cen) = 45.2 - 0.35 P - W(cats,cfm) = 27 - 0.1 P - W(cats,kjd) = 6 - W(cess,cbuf) = 7 - W(cess,jd) = 3 - W(cess,cen) = 57.3 - W(cess,cfm) = 45.3 - W(cess,kjd) = 3 - W(cbuf,jd) = 17 - W(cbuf,cen) = 20 - W(cbuf,cfm) = 22 - W(cbuf,kjd) = 16 - W(jd,cen) = 40 - W(jd,cfm) = 26 - W(jd,kjd) = 30 - W(cen,cfm) = 4 - W(cen,kjd) = 40 - W(cfm,kjd) = 40 - - v(di) = 1.2 - v(cfs) = 1 - v(cats) = 1.9 - v(cess) = 1.9 - v(cbuf) = 1.9 - v(jd) = 1.2 - v(cen) = 1 - v(cfm) = 1 - v(kjd) = 1.2 - - "make" end-members - cfs = fs + 2.1 - 0.002 T + 0.045 P (tran) - cess = e-cats + acm - jd - 2.99 - cbuf = e-cats + 1/2 per + 1/2 ru - 1/2 cor - 21.58 - 0.0012 T + 0.249 P - cen = en + 3.5 - 0.002 T + 0.048 P (tran) - cfm = 1/2 en + 1/2 fs - 1.6 - 0.002 T + 0.0465 P (od) - kjd = jd - abh + e-san + 10.08 + 0.6 P (make) - -# - ------------------------------------------------- - ilmenite - Full disorder new model TJBH 2019 - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(ilm) = 0.95020 - m(ilm) = 0.088124 - Q(ilm) = 0.67525 order variable - Qt(ilm) = 0.75562 order variable - - site fractions - xFeA = 1/2 i + 1/2 Q + (-1/2 i) m - xTiA = 1/2 i - 1/2 Qt - xFe3A = 1 - i - xMgA = -1/2 Q + 1/2 Qt + 1/2 i m - xFeB = 1/2 i - 1/2 Q + (-1/2 i) m - xTiB = 1/2 i + 1/2 Qt - xFe3B = 1 - i - xMgB = 1/2 Q - 1/2 Qt + 1/2 i m - - proportions - oilm = Q - dilm = i - Q + (-i) m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i m - - ideal mixing activities - oilm = xFeA^(1/2) xTiB^(1/2) - dilm = 2xFeA^(1/4) xTiA^(1/4) xFeB^(1/4) xTiB^(1/4) - hm = xFe3A^(1/2) xFe3B^(1/2) - ogk = xMgA^(1/2) xTiB^(1/2) - dgk = 2xTiA^(1/4) xMgA^(1/4) xTiB^(1/4) xMgB^(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - -# - ------------------------------------------------- - hematite - Full disorder new model TJBH 2019 - - A B - Fe Ti Fe3 Mg Fe Ti Fe3 Mg - oilm 1 0 0 0 0 1 0 0 - dilm 1/2 1/2 0 0 1/2 1/2 0 0 - hem 0 0 1 0 0 0 1 0 - ogk 0 0 0 1 0 1 0 0 - dgk 0 1/2 0 1/2 0 1/2 0 1/2 - - i -> 1 - xFe3A - - xMgA + xMgB - m -> ------------------------- - xFeA + xFeB + xMgA + xMgB - - Q -> xFeA - xFeB - - Qt -> -xTiA + xTiB - ------------------------------------------------- -# - - starting guesses - i(hem) = 0.10000 - m(hem) = 0.0010000 - Q(hem) = 0.10000 order variable - Qt(hem) = 0.10000 order variable - - site fractions - xFeA = 1/2 i + 1/2 Q + (-1/2 i) m - xTiA = 1/2 i - 1/2 Qt - xFe3A = 1 - i - xMgA = -1/2 Q + 1/2 Qt + 1/2 i m - xFeB = 1/2 i - 1/2 Q + (-1/2 i) m - xTiB = 1/2 i + 1/2 Qt - xFe3B = 1 - i - xMgB = 1/2 Q - 1/2 Qt + 1/2 i m - - proportions - oilm = Q - dilm = i - Q + (-i) m - hm = 1 - i - ogk = -Q + Qt - dgk = Q - Qt + i m - - ideal mixing activities - oilm = xFeA^(1/2) xTiB^(1/2) - dilm = 2xFeA^(1/4) xTiA^(1/4) xFeB^(1/4) xTiB^(1/4) - hm = xFe3A^(1/2) xFe3B^(1/2) - ogk = xMgA^(1/2) xTiB^(1/2) - dgk = 2xTiA^(1/4) xMgA^(1/4) xTiB^(1/4) xMgB^(1/4) - - non-ideality by symmetric formalism - W(oilm,dilm) = 7.05 - W(oilm,hm) = 14.3 - W(oilm,ogk) = -7.6 - W(oilm,dgk) = 0.6 - W(dilm,hm) = 7.25 - W(dilm,ogk) = -5.5 - W(dilm,dgk) = -2.2 - W(hm,ogk) = 12.5 - W(hm,dgk) = 2.7 - W(ogk,dgk) = 8.3 - - "make" end-members - oilm = o-ilm - dilm = d-ilm - hm = e-hem - ogk = o-geik - dgk = d-geik - -# - ------------------------------------------------- - ternary OD ne - - A1 A2 T2 - Na K Ca Na K v Al Si Fe3 - neN 3 0 0 1 0 0 4 0 0 - neS 3 0 0 0 0 1 3 1 0 - neK 0 3 0 0 1 0 4 0 0 - neO 3 0 0 0 1 0 4 0 0 - neC 2 0 1 0 0 1 4 0 0 - neF 3 0 0 1 0 0 0 0 4 - - s -> xvA2 - - 3 xKA1 + xKA2 - k -> ------------------------------- - 3 xKA1 + xKA2 + 3 xNaA1 + xNaA2 - - Q -> -xKA1 + xKA2 - - f -> xFe3T2 - - c -> xCaA1 - ------------------------------------------------- -# - - starting guesses - s(ne) = 0.32440 - k(ne) = 0.20091 - Q(ne) = 0.32778 order variable - f(ne) = 0.0036812 - c(ne) = 0.0088801 - - site fractions - xNaA1 = 1 + 1/4 Q - c - k + 3/4 c k + 1/4 k s - xKA1 = -1/4 Q + k + (-3/4 c) k + (-1/4 k) s - xCaA1 = c - xNaA2 = 1 - k - s - 3/4 Q + 3/4 c k + 1/4 k s - xKA2 = k + 3/4 Q + (-3/4 c) k + (-1/4 k) s - xvA2 = s - xAlT2 = 1 - 1/4 s - f + 3/4 c - xSiT2 = 1/4 s - 3/4 c - xFe3T2 = f - - proportions - neN = 1 - f - k - s - 3/4 Q + 3/4 c k + 1/4 k s - neS = s - 3c - neK = -1/4 Q + k + (-3/4 c) k + (-1/4 k) s - neO = Q - neC = 3c - neF = f - - ideal mixing activities - neN = xNaA1^3 xNaA2 xAlT2^2 - neS = 3.0792 xNaA1^3 xvA2 xAlT2^(3/2) xSiT2^(1/2) - neK = xKA1^3 xKA2 xAlT2^2 - neO = xNaA1^3 xKA2 xAlT2^2 - neC = 6.7500 xNaA1^2 xCaA1 xvA2 xAlT2^2 - neF = xNaA1^3 xNaA2 xFe3T2^2 - - non-ideality by van laar - W(neN,neS) = 21.9 - 0.92 P - W(neN,neK) = 112.8 - 0.03 P - W(neN,neO) = 11.4 - 0.03 P - W(neN,neC) = 22 - W(neN,neF) = 0 - W(neS,neK) = 79.7 - W(neS,neO) = 25.2 - W(neS,neC) = 5 - W(neS,neF) = 23 - W(neK,neO) = 59.4 + 0.17 P - W(neK,neC) = 100 - W(neK,neF) = 80 - W(neO,neC) = 50 - W(neO,neF) = 13 - W(neC,neF) = 27 - - v(neN) = 1.187 - v(neS) = 1 - v(neK) = 1 - v(neO) = 0.995 - v(neC) = 1 - v(neF) = 1 - - "make" end-members - neN = 4 e-ne + 0.45 + 0.004 T (make) - neS = 3 e-ne + 2 trd - 20.6 + 0.002 T - 0.145 P (make) - neK = 4 kls + 1.2 - 0.0005 T + 0.008 P (make) - neO = 3 e-ne + kls - 1.1 + 0.07 P (make) - neC = 2 e-ne + e-an - neF = 4 e-ne + 4 acm - 4 jd + 167 (make) - -# - ------------------------------------------------- - ternary OD ne - - A1 A2 T2 - Na K Ca Na K v Al Si Fe3 - neN 3 0 0 1 0 0 4 0 0 - neS 3 0 0 0 0 1 3 1 0 - neK 0 3 0 0 1 0 4 0 0 - neO 3 0 0 0 1 0 4 0 0 - neC 2 0 1 0 0 1 4 0 0 - neF 3 0 0 1 0 0 0 0 4 - - s -> xvA2 - - 3 xKA1 + xKA2 - k -> ------------------------------- - 3 xKA1 + xKA2 + 3 xNaA1 + xNaA2 - - Q -> -xKA1 + xKA2 - - f -> xFe3T2 - - c -> xCaA1 - ------------------------------------------------- -# - - starting guesses - s(nek) = 0.11515 - k(nek) = 0.76744 - Q(nek) = 0.17417 order variable - f(nek) = 0.0044862 - c(nek) = 0.00042841 - - site fractions - xNaA1 = 1 + 1/4 Q - c - k + 3/4 c k + 1/4 k s - xKA1 = -1/4 Q + k + (-3/4 c) k + (-1/4 k) s - xCaA1 = c - xNaA2 = 1 - k - s - 3/4 Q + 3/4 c k + 1/4 k s - xKA2 = k + 3/4 Q + (-3/4 c) k + (-1/4 k) s - xvA2 = s - xAlT2 = 1 - 1/4 s - f + 3/4 c - xSiT2 = 1/4 s - 3/4 c - xFe3T2 = f - - proportions - neN = 1 - f - k - s - 3/4 Q + 3/4 c k + 1/4 k s - neS = s - 3c - neK = -1/4 Q + k + (-3/4 c) k + (-1/4 k) s - neO = Q - neC = 3c - neF = f - - ideal mixing activities - neN = xNaA1^3 xNaA2 xAlT2^2 - neS = 3.0792 xNaA1^3 xvA2 xAlT2^(3/2) xSiT2^(1/2) - neK = xKA1^3 xKA2 xAlT2^2 - neO = xNaA1^3 xKA2 xAlT2^2 - neC = 6.7500 xNaA1^2 xCaA1 xvA2 xAlT2^2 - neF = xNaA1^3 xNaA2 xFe3T2^2 - - non-ideality by van laar - W(neN,neS) = 21.9 - 0.92 P - W(neN,neK) = 112.8 - 0.03 P - W(neN,neO) = 11.4 - 0.03 P - W(neN,neC) = 22 - W(neN,neF) = 0 - W(neS,neK) = 79.7 - W(neS,neO) = 25.2 - W(neS,neC) = 5 - W(neS,neF) = 23 - W(neK,neO) = 59.4 + 0.17 P - W(neK,neC) = 100 - W(neK,neF) = 80 - W(neO,neC) = 50 - W(neO,neF) = 13 - W(neC,neF) = 27 - - v(neN) = 1.187 - v(neS) = 1 - v(neK) = 1 - v(neO) = 0.995 - v(neC) = 1 - v(neF) = 1 - - "make" end-members - neN = 4 e-ne + 0.45 + 0.004 T (make) - neS = 3 e-ne + 2 trd - 20.6 + 0.002 T - 0.145 P (make) - neK = 4 kls + 1.2 - 0.0005 T + 0.008 P (make) - neO = 3 e-ne + kls - 1.1 + 0.07 P (make) - neC = 2 e-ne + e-an - neF = 4 e-ne + 4 acm - 4 jd + 167 (make) - -# - ================== leucite ======================== - leucite -# - - starting guesses - n(lc) = 0.10431 - - site fractions - xNaA = n - xKA = 1 - n - - proportions - nlc = n - klc = 1 - n - - ideal mixing activities - nlc = xNaA - klc = xKA - - non-ideality by van laar - W(nlc,klc) = 14.5 - - v(nlc) = 0.95 - v(klc) = 1 - - "make" end-members - nlc = e-lc + e-ab - e-san + 16.6 - klc = e-lc - -# - ================== kalsilite ======================== - kalsilite -# - - starting guesses - k(kls) = 0.99000 - - site fractions - xKA = k - xNaA = 1 - k - - proportions - nks = 1 - k - kls = k - - ideal mixing activities - nks = xNaA - kls = xKA - - non-ideality by van laar - W(nks,kls) = 14.4 - 0.06 P - - v(nks) = 1.235 - v(kls) = 1 - - "make" end-members - nks = e-ne + 3.17 + 0.0025 T - 0.115 P - - --------------------------------------- -QFM - - single end-member phase: qfm - -# - ================================================================= - clinoamphibole: NCKFMASHTO - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - A M13 M2 M4 T1* V - v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O - tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite - tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite - prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite - glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane - cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite - grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite - a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered - b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered - mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite - kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite - tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite - *use 1/4 entropy of mixing from T-site - - There is little information with which to estimate delH^formation for - any of these end-members in the Holland & Powell dataset. The dataset - value for the end-member tr is assumed to be correct, while the values - for the other end-members are calibrated relative to this during a-x - calibration. - - x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) - y -> xAlM2 - z -> xNaM4 - a -> xKA + xNaA - k -> xKA/(xKA + xNaA) - c -> xCaM4 - f -> xFe3M2 - t -> xTiM2 - Q1 -> x - xFeM13/(xFeM13 + xMgM13) - order variable - Q2 -> x - xFeM2/(xFeM2 + xMgM2) - order variable - -------------------------------------------------- -# - - starting guesses - x(hb) = 0.30335 - y(hb) = 0.50927 - z(hb) = 0.41049 - a(hb) = 0.36562 - k(hb) = 0.021326 - c(hb) = 0.58162 - f(hb) = 0.19409 - t(hb) = 0.0086048 - Q1(hb) = -0.017474 range -1 <> 1 order variable - Q2(hb) = 0.10684 range -1 <> 1 order variable - - site fractions - xvA = 1 - a - xNaA = a + (-a) k - xKA = a k - xMgM13 = 1 + Q1 - x - xFeM13 = -Q1 + x - xMgM2 = 1 - f + Q2 - t - x - y + (-f) Q2 + (-Q2) t + f x + t x + (-Q2) y + x y - xFeM2 = -Q2 + x + f Q2 + Q2 t + (-f) x + (-t) x + Q2 y + (-x) y - xAlM2 = y - xFe3M2 = f - xTiM2 = t - xCaM4 = c - xMgM4 = 1 - c - Q2 - x - z - 3/2 Q1 + f Q2 + Q2 t + c x + Q2 y + x z - xFeM4 = Q2 + x + 3/2 Q1 + (-f) Q2 + (-Q2) t + (-c) x + (-Q2) y + (-x) z - xNaM4 = z - xSiT1 = 1 - 1/2 f - 1/2 t - 1/2 y + 1/2 z - 1/4 a - xAlT1 = 1/2 f + 1/2 t + 1/2 y - 1/2 z + 1/4 a - xOHV = 1 - t - xOV = t - - proportions - tr = -1/2 a + c - f - t - y + z - tsm = -1/2 a + f + y - z - prgm = a + (-a) k - glm = -f + z - cumm = 1 - c - Q2 - x - z - 3/2 Q1 + f Q2 + Q2 t + c x + Q2 y + x z - grnm = x - 2Q2 - 5/2 Q1 + 2f Q2 + 2Q2 t + c x + (-f) x + (-t) x + 2Q2 y + (-x) y + x z - a = Q2 + 5/2 Q1 + (-f) Q2 + (-Q2) t + (-c) x + (-Q2) y + (-x) z - b = 2Q2 + 3/2 Q1 + (-2f) Q2 + (-2Q2) t + (-c) x + f x + t x + (-2Q2) y + x y + (-x) z - mrb = f - kprg = a k - tts = t - - ideal mixing activities - tr = xvA xMgM13^3 xMgM2^2 xCaM4^2 xSiT1 xOHV^2 - tsm = 2xvA xMgM13^3 xAlM2^2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2 - prgm = 8xNaA xMgM13^3 xMgM2 xAlM2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2 - glm = xvA xMgM13^3 xAlM2^2 xNaM4^2 xSiT1 xOHV^2 - cumm = xvA xMgM13^3 xMgM2^2 xMgM4^2 xSiT1 xOHV^2 - grnm = xvA xFeM13^3 xFeM2^2 xFeM4^2 xSiT1 xOHV^2 - a = xvA xMgM13^3 xFeM2^2 xFeM4^2 xSiT1 xOHV^2 - b = xvA xFeM13^3 xMgM2^2 xFeM4^2 xSiT1 xOHV^2 - mrb = xvA xMgM13^3 xFe3M2^2 xNaM4^2 xSiT1 xOHV^2 - kprg = 8xKA xMgM13^3 xMgM2 xAlM2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2 - tts = 2xvA xMgM13^3 xTiM2^2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOV^2 - - non-ideality by van laar - W(tr,tsm) = 20 - W(tr,prgm) = 25 - W(tr,glm) = 65 - W(tr,cumm) = 45 - W(tr,grnm) = 75 - W(tr,a) = 57 - W(tr,b) = 63 - W(tr,mrb) = 52 - W(tr,kprg) = 30 - W(tr,tts) = 85 - W(tsm,prgm) = -40 - W(tsm,glm) = 25 - W(tsm,cumm) = 70 - W(tsm,grnm) = 80 - W(tsm,a) = 70 - W(tsm,b) = 72.5 - W(tsm,mrb) = 20 - W(tsm,kprg) = -40 - W(tsm,tts) = 35 - W(prgm,glm) = 50 - W(prgm,cumm) = 90 - W(prgm,grnm) = 106.7 - W(prgm,a) = 94.8 - W(prgm,b) = 94.8 - W(prgm,mrb) = 40 - W(prgm,kprg) = 8 - W(prgm,tts) = 15 - W(glm,cumm) = 100 - W(glm,grnm) = 113.5 - W(glm,a) = 100 - W(glm,b) = 111.2 - W(glm,mrb) = 0 - W(glm,kprg) = 54 - W(glm,tts) = 75 - W(cumm,grnm) = 33 - W(cumm,a) = 18 - W(cumm,b) = 23 - W(cumm,mrb) = 80 - W(cumm,kprg) = 87 - W(cumm,tts) = 100 - W(grnm,a) = 12 - W(grnm,b) = 8 - W(grnm,mrb) = 91 - W(grnm,kprg) = 96 - W(grnm,tts) = 65 - W(a,b) = 20 - W(a,mrb) = 80 - W(a,kprg) = 94 - W(a,tts) = 95 - W(b,mrb) = 90 - W(b,kprg) = 94 - W(b,tts) = 95 - W(mrb,kprg) = 50 - W(mrb,tts) = 50 - W(kprg,tts) = 35 - - v(tr) = 1 - v(tsm) = 1.5 - v(prgm) = 1.7 - v(glm) = 0.8 - v(cumm) = 1 - v(grnm) = 1 - v(a) = 1 - v(b) = 1 - v(mrb) = 0.8 - v(kprg) = 1.7 - v(tts) = 1.5 - - "make" end-members - tsm = ts + 10 (mod) - prgm = parg - 10 (mod) - glm = gl - 3 (mod) - grnm = grun - 3 (mod) - a = 3/7 cumm + 4/7 grun - 11.2 (od) - b = 2/7 cumm + 5/7 grun - 13.8 (od) - mrb = gl - gr + andr - kprg = mu - pa + parg - 7.06 + 0.02 T (make) - tts = - 2 dsp + 2 ru + ts + 95 (make) - -# - ================================================================= - clinoamphibole: NCKFMASHTO - - Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & - Palin, RM (2016). Activity-composition relations for the calculation - of partial melting equilibria in metabasic rocks. - Journal of Metamorphic Geology, 34, 845-869. - - E-m Formula Mixing sites - A M13 M2 M4 T1* V - v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O - tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite - tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite - prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite - glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane - cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite - grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite - a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered - b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered - mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite - kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite - tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite - *use 1/4 entropy of mixing from T-site - - There is little information with which to estimate delH^formation for - any of these end-members in the Holland & Powell dataset. The dataset - value for the end-member tr is assumed to be correct, while the values - for the other end-members are calibrated relative to this during a-x - calibration. - - x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) - y -> xAlM2 - z -> xNaM4 - a -> xKA + xNaA - k -> xKA/(xKA + xNaA) - c -> xCaM4 - f -> xFe3M2 - t -> xTiM2 - Q1 -> x - xFeM13/(xFeM13 + xMgM13) - order variable - Q2 -> x - xFeM2/(xFeM2 + xMgM2) - order variable - -------------------------------------------------- -# - - starting guesses - x(rb) = 0.29864 - y(rb) = 0.64181 - z(rb) = 0.87208 - a(rb) = 0.50000 - k(rb) = 0.020768 - c(rb) = 0.12591 - f(rb) = 0.20326 - t(rb) = 0.0074975 - Q1(rb) = -0.0058672 range -1 <> 1 order variable - Q2(rb) = 0.067444 range -1 <> 1 order variable - - site fractions - xvA = 1 - a - xNaA = a + (-a) k - xKA = a k - xMgM13 = 1 + Q1 - x - xFeM13 = -Q1 + x - xMgM2 = 1 - f + Q2 - t - x - y + (-f) Q2 + (-Q2) t + f x + t x + (-Q2) y + x y - xFeM2 = -Q2 + x + f Q2 + Q2 t + (-f) x + (-t) x + Q2 y + (-x) y - xAlM2 = y - xFe3M2 = f - xTiM2 = t - xCaM4 = c - xMgM4 = 1 - c - Q2 - x - z - 3/2 Q1 + f Q2 + Q2 t + c x + Q2 y + x z - xFeM4 = Q2 + x + 3/2 Q1 + (-f) Q2 + (-Q2) t + (-c) x + (-Q2) y + (-x) z - xNaM4 = z - xSiT1 = 1 - 1/2 f - 1/2 t - 1/2 y + 1/2 z - 1/4 a - xAlT1 = 1/2 f + 1/2 t + 1/2 y - 1/2 z + 1/4 a - xOHV = 1 - t - xOV = t - - proportions - tr = -1/2 a + c - f - t - y + z - tsm = -1/2 a + f + y - z - prgm = a + (-a) k - glm = -f + z - cumm = 1 - c - Q2 - x - z - 3/2 Q1 + f Q2 + Q2 t + c x + Q2 y + x z - grnm = x - 2Q2 - 5/2 Q1 + 2f Q2 + 2Q2 t + c x + (-f) x + (-t) x + 2Q2 y + (-x) y + x z - a = Q2 + 5/2 Q1 + (-f) Q2 + (-Q2) t + (-c) x + (-Q2) y + (-x) z - b = 2Q2 + 3/2 Q1 + (-2f) Q2 + (-2Q2) t + (-c) x + f x + t x + (-2Q2) y + x y + (-x) z - mrb = f - kprg = a k - tts = t - - ideal mixing activities - tr = xvA xMgM13^3 xMgM2^2 xCaM4^2 xSiT1 xOHV^2 - tsm = 2xvA xMgM13^3 xAlM2^2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2 - prgm = 8xNaA xMgM13^3 xMgM2 xAlM2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2 - glm = xvA xMgM13^3 xAlM2^2 xNaM4^2 xSiT1 xOHV^2 - cumm = xvA xMgM13^3 xMgM2^2 xMgM4^2 xSiT1 xOHV^2 - grnm = xvA xFeM13^3 xFeM2^2 xFeM4^2 xSiT1 xOHV^2 - a = xvA xMgM13^3 xFeM2^2 xFeM4^2 xSiT1 xOHV^2 - b = xvA xFeM13^3 xMgM2^2 xFeM4^2 xSiT1 xOHV^2 - mrb = xvA xMgM13^3 xFe3M2^2 xNaM4^2 xSiT1 xOHV^2 - kprg = 8xKA xMgM13^3 xMgM2 xAlM2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOHV^2 - tts = 2xvA xMgM13^3 xTiM2^2 xCaM4^2 xSiT1^(1/2) xAlT1^(1/2) xOV^2 - - non-ideality by van laar - W(tr,tsm) = 20 - W(tr,prgm) = 25 - W(tr,glm) = 65 - W(tr,cumm) = 45 - W(tr,grnm) = 75 - W(tr,a) = 57 - W(tr,b) = 63 - W(tr,mrb) = 52 - W(tr,kprg) = 30 - W(tr,tts) = 85 - W(tsm,prgm) = -40 - W(tsm,glm) = 25 - W(tsm,cumm) = 70 - W(tsm,grnm) = 80 - W(tsm,a) = 70 - W(tsm,b) = 72.5 - W(tsm,mrb) = 20 - W(tsm,kprg) = -40 - W(tsm,tts) = 35 - W(prgm,glm) = 50 - W(prgm,cumm) = 90 - W(prgm,grnm) = 106.7 - W(prgm,a) = 94.8 - W(prgm,b) = 94.8 - W(prgm,mrb) = 40 - W(prgm,kprg) = 8 - W(prgm,tts) = 15 - W(glm,cumm) = 100 - W(glm,grnm) = 113.5 - W(glm,a) = 100 - W(glm,b) = 111.2 - W(glm,mrb) = 0 - W(glm,kprg) = 54 - W(glm,tts) = 75 - W(cumm,grnm) = 33 - W(cumm,a) = 18 - W(cumm,b) = 23 - W(cumm,mrb) = 80 - W(cumm,kprg) = 87 - W(cumm,tts) = 100 - W(grnm,a) = 12 - W(grnm,b) = 8 - W(grnm,mrb) = 91 - W(grnm,kprg) = 96 - W(grnm,tts) = 65 - W(a,b) = 20 - W(a,mrb) = 80 - W(a,kprg) = 94 - W(a,tts) = 95 - W(b,mrb) = 90 - W(b,kprg) = 94 - W(b,tts) = 95 - W(mrb,kprg) = 50 - W(mrb,tts) = 50 - W(kprg,tts) = 35 - - v(tr) = 1 - v(tsm) = 1.5 - v(prgm) = 1.7 - v(glm) = 0.8 - v(cumm) = 1 - v(grnm) = 1 - v(a) = 1 - v(b) = 1 - v(mrb) = 0.8 - v(kprg) = 1.7 - v(tts) = 1.5 - - "make" end-members - tsm = ts + 10 (mod) - prgm = parg - 10 (mod) - glm = gl - 3 (mod) - grnm = grun - 3 (mod) - a = 3/7 cumm + 4/7 grun - 11.2 (od) - b = 2/7 cumm + 5/7 grun - 13.8 (od) - mrb = gl - gr + andr - kprg = mu - pa + parg - 7.06 + 0.02 T (make) - tts = - 2 dsp + 2 ru + ts + 95 (make) - -# - ================================================================= - biotite: KFMASHTO - - Variant on the model of - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286 - (some changes to W and DQF values). - - - E-m Formula Mixing sites - M3 M12 T V - Mg Fe Fe3 Ti Al Mg Fe Si Al OH O - phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 - ant KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 - obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate - eas KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 - tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 - fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 - - - x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) - y -> xAlM3 - f -> xFe3M3 - t -> xTiM3 - Q -> 3 (x - xFeM12) - order variable - -------------------------------------------------- -# - - starting guesses - x(bi) = 0.67010 - y(bi) = 0.015214 - f(bi) = 0.074499 - t(bi) = 0.12619 - Q(bi) = 0.099619 order variable - - site fractions - xMgM3 = 1 - f - t - x - y - 2/3 Q + f x + t x + x y - xFeM3 = x + 2/3 Q + (-f) x + (-t) x + (-x) y - xFe3M3 = f - xTiM3 = t - xAlM3 = y - xMgM12 = 1 + 1/3 Q - x - xFeM12 = -1/3 Q + x - xSiT = 1/2 - 1/2 f - 1/2 y - xAlT = 1/2 + 1/2 f + 1/2 y - xOHV = 1 - t - xOV = t - - proportions - phl = 1 - f - t - x - y - 2/3 Q + f x + t x + x y - ant = -1/3 Q + x - obi = Q + (-f) x + (-t) x + (-x) y - eas = y - tbi = t - fbi = f - - ideal mixing activities - phl = 4xMgM3 xMgM12^2 xSiT xAlT xOHV^2 - ant = 4xFeM3 xFeM12^2 xSiT xAlT xOHV^2 - obi = 4xFeM3 xMgM12^2 xSiT xAlT xOHV^2 - eas = xAlM3 xMgM12^2 xAlT^2 xOHV^2 - tbi = 4xTiM3 xMgM12^2 xSiT xAlT xOV^2 - fbi = xFe3M3 xMgM12^2 xAlT^2 xOHV^2 - - non-ideality by symmetric formalism - W(phl,ant) = 12 - W(phl,obi) = 4 - W(phl,eas) = 9.5 - W(phl,tbi) = 30 - W(phl,fbi) = 8.4 - W(ant,obi) = 8 - W(ant,eas) = 6.6 - W(ant,tbi) = 32 - W(ant,fbi) = 5.5 - W(obi,eas) = 7 - W(obi,tbi) = 24 - W(obi,fbi) = 5.5 - W(eas,tbi) = 40 - W(eas,fbi) = 1.2 - W(tbi,fbi) = 40 - - "make" end-members - ant = ann - 7.53 (mod) - obi = 1/3 ann + 2/3 phl - 5 (od) - eas = east + 2.32 (mod) - tbi = - br + phl + ru + 55 (make) - fbi = east + acm - jd - 4.22 (make) - -# - ================================================================= - muscovite: NCKFMASHO - - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - !!!! delG(tran) for mat end-member changed from 6.5 to 5.0 since publication !!!! - - - coded by axe attack on 14 August 2013 - - E-m Formula Mixing sites - A M2A M2B T1 - K Na Ca Mg Fe Al Al Fe3 Si Al - mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 - cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 - fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 - pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 - mat CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 - fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 - - x -> xFeM2A/(xFeM2A + xMgM2A) - y -> xAlM2A - f -> xFe3M2B - n -> xNaA - c -> xCaA - -------------------------------------------------- -# - - starting guesses - x(mu) = 0.36263 - y(mu) = 0.80411 - f(mu) = 0.047858 - n(mu) = 0.037179 - c(mu) = 0.0038820 - - site fractions - xKA = 1 - c - n - xNaA = n - xCaA = c - xMgM2A = 1 - x - y + x y - xFeM2A = x + (-x) y - xAlM2A = y - xAlM2B = 1 - f - xFe3M2B = f - xSiT1 = 1 - 1/2 c - 1/2 y - xAlT1 = 1/2 c + 1/2 y - - proportions - mu = -c - f - n + y - cel = 1 - x - y + x y - fcel = x + (-x) y - pa = n - mat = c - fmu = f - - ideal mixing activities - mu = 4xKA xAlM2A xAlM2B xSiT1 xAlT1 - cel = xKA xMgM2A xAlM2B xSiT1^2 - fcel = xKA xFeM2A xAlM2B xSiT1^2 - pa = 4xNaA xAlM2A xAlM2B xSiT1 xAlT1 - mat = xCaA xAlM2A xAlM2B xAlT1^2 - fmu = 4xKA xAlM2A xFe3M2B xSiT1 xAlT1 - - non-ideality by van laar - W(mu,cel) = 0 + 0.2 P - W(mu,fcel) = 0 + 0.2 P - W(mu,pa) = 10.12 + 0.0034 T + 0.353 P - W(mu,mat) = 35 - W(mu,fmu) = 0 - W(cel,fcel) = 0 - W(cel,pa) = 45 + 0.25 P - W(cel,mat) = 50 - W(cel,fmu) = 0 - W(fcel,pa) = 45 + 0.25 P - W(fcel,mat) = 50 - W(fcel,fmu) = 0 - W(pa,mat) = 15 - W(pa,fmu) = 30 - W(mat,fmu) = 35 - - v(mu) = 0.63 - v(cel) = 0.63 - v(fcel) = 0.63 - v(pa) = 0.37 - v(mat) = 0.63 - v(fmu) = 0.63 - - "make" end-members - mat = ma + 5 (tran) - fmu = 1/2 andr - 1/2 gr + mu + 25 (make) - -# - ================================================================= - epidote: CFASHO - - Holland, TJB & Powell, R (2011). An improved and - extended internally consistent thermodynamic dataset - for phases of petrological interest, involving a - new equation of state for solids. - Journal of Metamorphic Geology, 29, 333-383. - - E-m Formula Mixing sites - M1 M3 - Al Fe3 Al Fe3 - cz Ca2Al3Si3O12(OH) 1 0 1 0 - ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member - fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 - - f -> (xFe3M1+xFe3M3)/2 - Q -> f - xFe3M1 - order variable - -------------------------------------------------- -# - - starting guesses - f(ep) = 0.37468 - Q(ep) = 0.32839 range 0 <> 0.5 order variable - - site fractions - xFeM1 = f - Q - xAlM1 = 1 - f + Q - xFeM3 = f + Q - xAlM3 = 1 - f - Q - - proportions - cz = 1 - f - Q - ep = 2Q - fep = f - Q - - ideal mixing activities - cz = xAlM1 xAlM3 - ep = xAlM1 xFeM3 - fep = xFeM1 xFeM3 - - non-ideality by symmetric formalism - W(cz,ep) = 1 - W(cz,fep) = 3 - W(ep,fep) = 1 - -# - ================================================================= - Cordierite: FMASH - - Reparameterised in - Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites - through to granites: a simple thermodynamic model in the system - KNCFMASHTOCr. Journal of Petrology, 59, 881-900. - from - White, RW, Powell, R, Holland, TJB, Johnson, TE & - Green, ECR (2014). New mineral activity-composition relations - for thermodynamic calculations in metapelitic systems. - Journal of Metamorphic Geology, 32, 261-286. - - E-m Formula Mixing sites - X H - Fe Mg H2O v - crd Mg2Al4Si5O18 0 2 0 1 - fcrd Fe2Al4Si5O18 2 0 0 1 - hcrd Mg2Al4Si5O17(OH)2 0 2 1 0 - - x -> xFeX/(xFeX + xMgX) - h -> xH2OH - -------------------------------------------------- -# - - starting guesses - x(cd) = 0.20009 - h(cd) = 0.46658 - - site fractions - xFeX = x - xMgX = 1 - x - xH2OH = h - xvH = 1 - h - - proportions - crd = 1 - h - x - fcrd = x - hcrd = h - - ideal mixing activities - crd = xMgX^2 xvH - fcrd = xFeX^2 xvH - hcrd = xMgX^2 xH2OH - - non-ideality by symmetric formalism - W(crd,fcrd) = 2.2 - W(crd,hcrd) = 0 - W(fcrd,hcrd) = 2.2 - -# - ------------------------------------------------- - melilite - - M1 T1 T2 - Na Ca Mg Fe Al Al Si - geh 0 2 0 0 1 1 1 - ak 0 2 1 0 0 0 2 - fak 0 2 0 1 0 0 2 - nml 1 1 0 0 1 0 2 - - xFeT1 - x -> ------------- - xFeT1 + xMgT1 - - n -> xNaM1 - - y -> xAlT1 - ------------------------------------------------- -# - - starting guesses - x(mel) = 0.10000 - n(mel) = 0.10000 - y(mel) = 0.50000 - - site fractions - xNaM1 = n - xCaM1 = 1 - n - xMgT1 = 1 - x - y + x y - xFeT1 = x + (-x) y - xAlT1 = y - xAlT2 = 1/2 y - n - xSiT2 = 1 - 1/2 y + n - - proportions - geh = y - 2n - ak = 1 - x - y + x y - fak = x + (-x) y - nml = 2n - - ideal mixing activities - geh = 2xCaM1^2 xAlT1 xAlT2^(1/2) xSiT2^(1/2) - ak = xCaM1^2 xMgT1 xSiT2 - fak = xCaM1^2 xFeT1 xSiT2 - nml = 4xNaM1 xCaM1 xAlT1 xSiT2 - - non-ideality by symmetric formalism - W(geh,ak) = 10 - W(geh,fak) = 7 - W(geh,nml) = 10 - W(ak,fak) = 4 - W(ak,nml) = 15 - W(fak,nml) = 10 - - "make" end-members - fak = ak + 1/2 fa - 1/2 fo + 15 (make) - nml = e-geh + e-ab - e-an - 15 (make) - diff --git a/ref_database/TC_ref_database/igneous_set_full_descriptions_NewForm.txt b/ref_database/TC_ref_database/igneous_set_full_descriptions_NewForm.txt new file mode 100755 index 00000000..c4c52df0 --- /dev/null +++ b/ref_database/TC_ref_database/igneous_set_full_descriptions_NewForm.txt @@ -0,0 +1,1730 @@ +# + ==================================================================== + IGNEOUS SET in NCKFMASHTOCr + + checked and uploaded 23-01-2022 by ecrg + (see 0_version_notes.txt) + + use with tc-ds633.txt + tc350 and upwards + + File history: + - first provided as tc-KNCFMASTOCr.txt via + Tim Holland's website, June 2018 + - updated Apr2019 to correct minor inconsistencies + between system files + - reformatted Dec 2019 by ecrg: + - tc350-compatibility + - Cbar1 and Ibar plag now named plc, pli + - 07-20 en-odi modification (see version notes for details) + - 10-20: - adjustments to opx, cpx x-eos parameterisation + (see version notes for details) + - corrections/elaboration to headers of liq, fl, cpx + - 01-22: addition of the Holland Green & Powell (2021) ternary + feldspar x-eos to replace pli, plc and ksp + - 12-22: replacement of ilm x-eos by TJBH 2019 + + phases: liq fl pl4tr k4tr pli plc ol ksp mu bi g ep cd opx cpx spn hb ilm + ==================================================================== +# +# + ================================================================= + Silicate melt (hydrous): KNCFMASHTOCr + + Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites + through to granites: a simple thermodynamic model in the system + KNCFMASHTOCr. + Journal of Petrology 59, 881-900. DOI: 10.1093/petrology/egy048. + + E-m Formula Mixing sites + M F A V + Al Ca Mg_4 Fe_4 AlSi_2 AlSi Si Si_2 Si_4 Cr Ti Fe3 CaAl_2Si Na K v_2 H_2 + q4L Si4O8 0 0 0 0 1 0 0 0 0 1 0 + sl1L Al2SiO5 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 + wo1L CaSiO3 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 + fo2L Mg4Si2O8 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 + fa2L Fe4Si2O8 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 + jdL NaAlSi2O6 1 0 0 0 0 0 0 0 0 1 0 1 0 + hmL FeO1.5 0 0 0 0 0 0 0 1 0 1 0 + ekL CrO1.5 0 0 0 0 0 1 0 0 0 1 0 + tiL TiO2 0 0 0 0 0 0 1 0 0 1 0 + kjL KAlSi2O6 1 0 0 0 0 0 0 0 0 0 1 1 0 + ctL CaAl2SiO6* 0 0 0 0 0 0 0 0 1 1 0 - modifies speciation + h2o1L H2O 0 1 + + wo -> CaSiO3 / denom + sl -> Al2SiO5 / denom + fo -> Mg4Si2O8 / denom + fa -> Fe4Si2O8 / denom + jd -> NaAlSi2O6 / denom + hm -> FeO1.5 / denom + ek -> CrO1.5 / denom + ti -> TiO2 / denom + kj -> KAlSi2O6 / denom + h2o -> H2O / denom + yctL -> CaAl2SiO6 / denom - speciation variable + + where denom = Si4O8 + Al2SiO5 + CaSiO3 + Mg4Si2O8 + Fe4Si2O8 + + NaAlSi2O6 + FeO1.5 + CrO1.5 + TiO2 + KAlSi2O6 + H2O + CaAl2SiO6 + + *The CaAl2SiO6 species, ctL, is made via the reaction ctL = woL + sl1L - 1/4 q4L + + -------------------------------------------------- +# + + starting guesses + wo(L) = 0.20000 + sl(L) = 0.20000 + fo(L) = 0.10000 + fa(L) = 0.10000 + jd(L) = 0.050000 + hm(L) = 0.0010000 + ek(L) = 0.0010000 + ti(L) = 0.0010000 + kj(L) = 0.0010000 + yct(L) = 0.0010000 order variable + h2o(L) = 0.0010000 + + site fractions + pq = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3ek - 3fa - 3fo - 3hm - 3jd - 3kj - 3sl - 3ti - 3wo - 3h2o) + psl = sl + 3/4*yct*sl + (-yct) + pwo = wo + 3/4*yct*wo + (-yct) + pjd = jd + 3/4*yct*jd + phm = hm + 3/4*yct*hm + pek = ek + 3/4*yct*ek + pti = ti + 3/4*yct*ti + pkj = kj + 3/4*yct*kj + pct = yct + pol = fo + fa + 3/4*yct*(fo + fa) + sumT = 1 - h2o + (-3/4*yct)*h2o + mgM = 4fo + feM = 4fa + CaM = wo + AlM = sl + sumM = 4fo + 4fa + sl + wo + xh = h2o + xv = 1 - h2o + + proportions + q4L = 1 - wo - sl - jd - fa - fo - hm - ek - ti - kj - h2o + 1/4*yct*(4 - 3ek - 3fa - 3fo - 3hm - 3jd - 3kj - 3sl - 3ti - 3wo - 3h2o) + sl1L = sl + 3/4*yct*sl + (-yct) + wo1L = wo + 3/4*yct*wo + (-yct) + fo2L = fo + 3/4*yct*fo + fa2L = fa + 3/4*yct*fa + jdL = jd + 3/4*yct*jd + hmL = hm + 3/4*yct*hm + ekL = ek + 3/4*yct*ek + tiL = ti + 3/4*yct*ti + kjL = kj + 3/4*yct*kj + ctL = yct + h2o1L = h2o + 3/4*yct*h2o + + ideal mixing activities + q4L = xv**2*sumT**-1*pq + sl1L = xv**2*sumT**-1*psl*AlM*sumM**-1 + wo1L = xv**2*sumT**-1*pwo*CaM*sumM**-1 + fo2L = xv**2*sumT**-1*pol*mgM**4*sumM**-4 + fa2L = xv**2*sumT**-1*pol*feM**4*sumM**-4 + jdL = xv**2*sumT**-1*pjd + hmL = xv**2*sumT**-1*phm + ekL = xv**2*sumT**-1*pek + tiL = xv**2*sumT**-1*pti + kjL = xv**2*sumT**-1*pkj + ctL = xv**2*sumT**-1*pct + h2o1L = xh**2 + + non-ideality by van laar + W(q4L,sl1L) = 9.5 - 0.1*P + W(q4L,wo1L) = -10.3 + W(q4L,fo2L) = -26.5 - 3.12*P + W(q4L,fa2L) = -12 - 0.55*P + W(q4L,jdL) = -15.1 - 0.13*P + W(q4L,hmL) = 20 + W(q4L,ekL) = 0 + W(q4L,tiL) = 24.6 + W(q4L,kjL) = -17.8 - 0.05*P + W(q4L,ctL) = -14.6 + W(q4L,h2o1L) = 17.8 - 0.61*P + W(sl1L,wo1L) = -26.5 + 0.85*P + W(sl1L,fo2L) = 2.2 + W(sl1L,fa2L) = 2.5 + W(sl1L,jdL) = 16.8 + W(sl1L,hmL) = -5 + W(sl1L,ekL) = 0 + W(sl1L,tiL) = 15.2 - 0.04*P + W(sl1L,kjL) = 7 + W(sl1L,ctL) = 4 + W(sl1L,h2o1L) = 23.7 - 0.94*P + W(wo1L,fo2L) = 25.5 + 0.11*P + W(wo1L,fa2L) = 14 + W(wo1L,jdL) = -1.2 + W(wo1L,hmL) = 0 + W(wo1L,ekL) = 0 + W(wo1L,tiL) = 18 + W(wo1L,kjL) = -1.1 + W(wo1L,ctL) = 9.5 + W(wo1L,h2o1L) = 40.3 - 0.86*P + W(fo2L,fa2L) = 18 + W(fo2L,jdL) = 1.5 + W(fo2L,hmL) = 0 + W(fo2L,ekL) = 0 + W(fo2L,tiL) = 7.5 + W(fo2L,kjL) = 3 + W(fo2L,ctL) = -5.6 + W(fo2L,h2o1L) = 9.4 - 1.58*P + W(fa2L,jdL) = 7.5 - 0.05*P + W(fa2L,hmL) = -30 + W(fa2L,ekL) = 0 + W(fa2L,tiL) = 6.7 + W(fa2L,kjL) = 10 + W(fa2L,ctL) = -6.5 + W(fa2L,h2o1L) = 9.2 - 1.58*P + W(jdL,hmL) = 10 + W(jdL,ekL) = 0 + W(jdL,tiL) = 16.5 + 0.14*P + W(jdL,kjL) = -5.9 + W(jdL,ctL) = 7.6 + W(jdL,h2o1L) = -8.3 - 0.06*P + W(hmL,ekL) = 0 + W(hmL,tiL) = 0 + W(hmL,kjL) = 10 + W(hmL,ctL) = 0 + W(hmL,h2o1L) = 60 - 0.66*P + W(ekL,tiL) = 0 + W(ekL,kjL) = 0 + W(ekL,ctL) = 0 + W(ekL,h2o1L) = 30 - 0.66*P + W(tiL,kjL) = 9 + W(tiL,ctL) = 0 + W(tiL,h2o1L) = 30 - 0.6*P + W(kjL,ctL) = -5.6 + W(kjL,h2o1L) = -0.1 + 0.22*P + W(ctL,h2o1L) = 17.3 + 0.05*P + + v(q4L) = 100 + v(sl1L) = 120 + v(wo1L) = 140 + v(fo2L) = 240 + v(fa2L) = 100 + v(jdL) = 120 + v(hmL) = 100 + v(ekL) = 100 + v(tiL) = 100 + v(kjL) = 100 + v(ctL) = 100 + v(h2o1L) = 100 + + "make" end-members + q4L = 4 qL + 0.22 - 0.059*P (mod) + sl1L = silL + 6.2 - 0.318*P (mod) + wo1L = woL - 0.45 - 0.114*P (mod) + fo2L = 2 foL + 8.67 - 0.131*P (mod) + fa2L = 2 faL + 13.7 - 0.055*P (mod) + jdL = abL - qL + 12.19 - 0.089*P (make) + hmL = 1/2 hemL + 3.3 - 0.032*P (mod) + ekL = 1/2 eskL + 24.85 + 0.245*P (mod) + tiL = ruL + 5.58 - 0.489*P (mod) + kjL = kspL - qL + 11.98 - 0.21*P (make) + ctL = woL + silL - qL - 108.3 + 0.055*T + 0.053*P (make) + h2o1L = h2oL + 3.2 - 0.0039*T + 0.00087*P (mod) + +# + ================================================================= + Aqueous fluid: KNCFMASTOCr + + Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites + through to granites: a simple thermodynamic model in the system + KNCFMASHTOCr. Journal of Petrology 59, 881-900. + + All end-members except H2O mix together on one "site" as simple + molecular mixing units. H2O occupies a second mixing unit with + its entropic contribution doubled. + + End-members other than H2O are constructed by modifying the + properties of "melt end-members". However the model does not allow + for complete solution between silicate melt and aqueous fluid. + + wo -> CaSiO3 / denom + sl -> Al2SiO5 / denom + fo -> Mg4Si2O8 / denom + fa -> Fe4Si2O8 / denom + jd -> NaAlSi2O6 / denom + hm -> FeO1.5 / denom + ek -> CrO1.5 / denom + ti -> TiO2 / denom + kj -> KAlSi2O6 / denom + h2o -> H2O / denom + + where denom = Si4O8 + Al2SiO5 + CaSiO3 + Mg4Si2O8 + Fe4Si2O8 + + NaAlSi2O6 + FeO1.5 + CrO1.5 + TiO2 + KAlSi2O6 + H2O + + -------------------------------------------------- +# + + starting guesses + wo(fl) = 0.0020000 + sl(fl) = 0.0020000 + fo(fl) = 0.0020000 + fa(fl) = 0.0020000 + jd(fl) = 0.0020000 + hm(fl) = 0.0010000 + ek(fl) = 0.0010000 + ti(fl) = 0.0010000 + kj(fl) = 0.0020000 + h2o(fl) = 0.95000 + + site fractions + pq = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o + psl = sl + pwo = wo + pfo = fo + pfa = fa + pjd = jd + phm = hm + pek = ek + pti = ti + pkj = kj + ph2o = h2o + fac = 1 - h2o + + proportions + qfL = 1 - wo - sl - fo - fa - jd - hm - ek - ti - kj - h2o + slfL = sl + wofL = wo + fofL = fo + fafL = fa + jdfL = jd + hmfL = hm + ekfL = ek + tifL = ti + kjfL = kj + H2O = h2o + + ideal mixing activities + qfL = fac*pq + slfL = fac*psl + wofL = fac*pwo + fofL = fac*pfo + fafL = fac*pfa + jdfL = fac*pjd + hmfL = fac*phm + ekfL = fac*pek + tifL = fac*pti + kjfL = fac*pkj + H2O = ph2o**2 + + non-ideality by symmetric formalism + W(qfL,slfL) = 0 + W(qfL,wofL) = 0 + W(qfL,fofL) = 0 + W(qfL,fafL) = 0 + W(qfL,jdfL) = 0 + W(qfL,hmfL) = 0 + W(qfL,ekfL) = 0 + W(qfL,tifL) = 0 + W(qfL,kjfL) = 0 + W(qfL,H2O) = 59 - 0.82*P + W(slfL,wofL) = 0 + W(slfL,fofL) = 0 + W(slfL,fafL) = 0 + W(slfL,jdfL) = 0 + W(slfL,hmfL) = 0 + W(slfL,ekfL) = 0 + W(slfL,tifL) = 0 + W(slfL,kjfL) = 0 + W(slfL,H2O) = 57.6 - 0.8*P + W(wofL,fofL) = 0 + W(wofL,fafL) = 0 + W(wofL,jdfL) = 0 + W(wofL,hmfL) = 0 + W(wofL,ekfL) = 0 + W(wofL,tifL) = 0 + W(wofL,kjfL) = 0 + W(wofL,H2O) = 72.2 - 0.67*P + W(fofL,fafL) = 0 + W(fofL,jdfL) = 0 + W(fofL,hmfL) = 0 + W(fofL,ekfL) = 0 + W(fofL,tifL) = 0 + W(fofL,kjfL) = 0 + W(fofL,H2O) = 71.7 - 1.1*P + W(fafL,jdfL) = 0 + W(fafL,hmfL) = 0 + W(fafL,ekfL) = 0 + W(fafL,tifL) = 0 + W(fafL,kjfL) = 0 + W(fafL,H2O) = 71.7 - 1.1*P + W(jdfL,hmfL) = 0 + W(jdfL,ekfL) = 0 + W(jdfL,tifL) = 0 + W(jdfL,kjfL) = 0 + W(jdfL,H2O) = 57 - 0.79*P + W(hmfL,ekfL) = 0 + W(hmfL,tifL) = 0 + W(hmfL,kjfL) = 0 + W(hmfL,H2O) = 73 - 0.66*P + W(ekfL,tifL) = 0 + W(ekfL,kjfL) = 0 + W(ekfL,H2O) = 73 - 0.66*P + W(tifL,kjfL) = 0 + W(tifL,H2O) = 75 - 0.67*P + W(kjfL,H2O) = 44.9 - 1.19*P + + "make" end-members + qfL = 4 qL + 2.1 - 0.051*P (make) + slfL = silL + 6.72 - 0.313*P (make) + wofL = woL + 0.22 - 0.12*P (make) + fofL = 2 foL + 8.59 - 0.136*P (make) + fafL = 2 faL + 13.56 - 0.052*P (make) + jdfL = abL - qL + 12.32 - 0.099*P (make) + hmfL = 1/2 hemL + 4.05 - 0.077*P (make) + ekfL = 1/2 eskL + 24.75 + 0.245*P (make) + tifL = ruL + 5.6 - 0.489*P (make) + kjfL = kspL - qL + 12.88 - 0.227*P (make) + +# + ================================================================= + ternary feldspar, 4TR model, with plagioclase-friendly + parameterisation. + + Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model + for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral + equilibrium calculations. Journal of Metamorphic Geology, 1-14. + Published online as DOI 10.1111/jmg.12639 + + E-m Formula Mixing sites + A TB* + Na Ca K Al Si + ab NaAlSi3O8 1 0 0 1 3 + san KAlSi3O8 0 0 1 1 3 + an CaAl2Si2O8 0 1 0 2 2 + *use 1/4 entropy of mixing from TB-sites + + ca -> xCaA + k -> xKA + ------------------------------------------------- +# + + starting guesses + ca(pl4tr) = 0.80000 + k(pl4tr) = 0.030000 + + site fractions + xNaA = 1 - ca - k + xCaA = ca + xKA = k + xAlTB = 1/4 + 1/4*ca + xSiTB = 3/4 - 1/4*ca + + proportions + ab = 1 - k - ca + an = ca + san = k + + ideal mixing activities + ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) + an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) + san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) + + non-ideality by van laar + W(ab,an) = 14.6 - 0.00935*T - 0.04*P + W(ab,san) = 24.1 - 0.00957*T + 0.338*P + W(an,san) = 48.5 - 0.13*P + + v(ab) = 0.674 + v(an) = 0.55 + v(san) = 1 + +# + ================================================================= + ternary feldspar, 4TR model, with K-feldspar-friendly + parameterisation. + + Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model + for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral + equilibrium calculations. Journal of Metamorphic Geology, 1-14. + Published online as DOI 10.1111/jmg.12639 + + E-m Formula Mixing sites + A TB* + Na Ca K Al Si + ab NaAlSi3O8 1 0 0 1 3 + san KAlSi3O8 0 0 1 1 3 + an CaAl2Si2O8 0 1 0 2 2 + *use 1/4 entropy of mixing from TB-sites + + na -> xNaA + ca -> xCaA + ------------------------------------------------- +# + + starting guesses + na(k4tr) = 0.030000 + ca(k4tr) = 0.80000 + + site fractions + xNaA = na + xCaA = ca + xKA = 1 - na - ca + xAlTB = 1/4 + 1/4*ca + xSiTB = 3/4 - 1/4*ca + + proportions + ab = na + an = ca + san = 1 - na - ca + + ideal mixing activities + ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) + an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) + san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) + + non-ideality by van laar + W(ab,an) = 14.6 - 0.00935*T - 0.04*P + W(ab,san) = 24.1 - 0.00957*T + 0.338*P + W(an,san) = 48.5 - 0.13*P + + v(ab) = 0.674 + v(an) = 0.55 + v(san) = 1 + +# + ================================================================= + ternary plagioclase: Ibar1 ASF + + REPLACED BY PL4TR + + Holland, TJB & Powell, R (2003) Activity-composition relations for phases in + petrological calculations: an asymmetric multicomponent formulation. Contributions + to Mineralogy and Petrology, 145, 492-501. + + E-m Formula Mixing site + K Na Ca + san KAlSi3O8 1 0 0 + abhI NaAlSi3O8 0 1 0 + an CaAl2Si2O8 0 0 1 + + ca -> xCa + k -> xK + -------------------------------------------------- +# + + starting guesses + ca(pli) = 0.80000 + k(pli) = 0.030000 + + site fractions + xK = k + xNa = 1 - k - ca + xCa = ca + + proportions + abhI = 1 - k - ca + an = ca + san = k + + ideal mixing activities + abhI = xNa + an = xCa + san = xK + + non-ideality by van laar + W(abhI,an) = 15 + W(abhI,san) = 25.1 - 0.0108*T + 0.338*P + W(an,san) = 40 + + v(abhI) = 0.643 + v(an) = 1 + v(san) = 1 + + "make" end-members + abhI = abh + 0.57 - 0.00412*T (tran) + +# + ================================================================= + ternary plagioclase: Cbar1 ASF + + REPLACED BY PL4TR + + Holland, TJB & Powell, R (2003) Activity-composition relations for phases in + petrological calculations: an asymmetric multicomponent formulation. Contributions + to Mineralogy and Petrology, 145, 492-501. + + E-m Formula Mixing site + K Na Ca + san KAlSi3O8 1 0 0 + abh NaAlSi3O8 0 1 0 + anC CaAl2Si2O8 0 0 1 + + ca -> xCa + k -> xK + -------------------------------------------------- +# + + starting guesses + ca(plc) = 0.20000 + k(plc) = 0.030000 + + site fractions + x(K) = k + x(Na) = 1 - k - ca + x(Ca) = ca + + proportions + abh = 1 - k - ca + anC = ca + san = k + + ideal mixing activities + abh = x(Na) + anC = x(Ca) + san = x(K) + + non-ideality by van laar + W(abh,anC) = 3.1 + W(abh,san) = 25.1 - 0.0108*T + 0.338*P + W(anC,san) = 40 + + v(abh) = 0.643 + v(anC) = 1 + v(san) = 1 + + "make" end-members + anC = e-an + 7.03 - 0.00466*T (tran) + +# + ================================================================= + olivine: CFMS + + Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites + through to granites: a simple thermodynamic model in the system + KNCFMASHTOCr. Journal of Petrology, 59, 881-900. + + E-m Formula Mixing sites + M1 M2 + Mg Fe Mg Fe Ca + mont CaMgSiO4 1 0 0 0 1 + fa Fe2SiO4 0 1 0 1 0 + fo Mg2SiO4 1 0 1 0 0 + cfm MgFeSiO4 1 0 0 1 0 - ordered intermediate + + x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) + c -> xCaM2 + Q -> x - xFeM1/(xFeM1 + xMgM1) - order variable + + -------------------------------------------------- +# + + starting guesses + x(ol) = 0.10000 + c(ol) = 0.0020000 + Q(ol) = 0.010000 order variable + + site fractions + xMgM1 = 1 + Q - x + xFeM1 = -Q + x + xMgM2 = 1 - c - Q - x + c*x + xFeM2 = Q + x + (-c)*x + xCaM2 = c + + proportions + mont = c + fa = -Q + x + fo = 1 - c - Q - x + c*x + cfm = 2Q + (-c)*x + + ideal mixing activities + mont = xMgM1*xCaM2 + fa = xFeM1*xFeM2 + fo = xMgM1*xMgM2 + cfm = xMgM1*xFeM2 + + non-ideality by symmetric formalism + W(mont,fa) = 24 + W(mont,fo) = 38 + W(mont,cfm) = 24 + W(fa,fo) = 9 + W(fa,cfm) = 4.5 + W(fo,cfm) = 4.5 + + "make" end-members + cfm = 1/2 fa + 1/2 fo + +# + ================================================================= + ternary ksp (Cbar1 ASF): NCKAS + + REPLACED BY K4TR + + Holland, TJB & Powell, R (2003) Activity-composition relations for phases in + petrological calculations: an asymmetric multicomponent formulation. Contributions + to Mineralogy and Petrology, 145, 492-501. + + coded by axe attack on 14 August 2013 + + E-m Formula Mixing site + K Na Ca + san KAlSi3O8 1 0 0 + abh NaAlSi3O8 0 1 0 + anC CaAl2Si2O8 0 0 1 + + na -> xNa + ca -> xCa + -------------------------------------------------- +# + + starting guesses + na(ksp) = 0.10000 + ca(ksp) = 0.0040000 + + site fractions + xK = 1 - ca - na + xNa = na + xCa = ca + + proportions + san = 1 - ca - na + abh = na + anC = ca + + ideal mixing activities + san = xK + abh = xNa + anC = xCa + + non-ideality by van laar + W(san,abh) = 25.1 - 0.0108*T + 0.338*P + W(san,anC) = 40 + W(abh,anC) = 3.1 + + v(san) = 1 + v(abh) = 0.643 + v(anC) = 1 + + "make" end-members + anC = e-an + 7.03 - 0.00466*T (tran) + +# + ================================================================= + muscovite: NCKFMASHO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + coded by axe attack on 14 August 2013 + + + E-m Formula Mixing sites + A M2A M2B T1 + K Na Ca Mg Fe Al Al Fe3 Si Al + mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 + cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 + fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 + pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 + mam CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 + fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 + + x -> xFeM2A/(xFeM2A + xMgM2A) + y -> xAlM2A + f -> xFe3M2B + n -> xNaA + c -> xCaA + -------------------------------------------------- +# + + starting guesses + x(mu) = 0.25000 + y(mu) = 0.60000 + f(mu) = 0.17000 + n(mu) = 0.060000 + c(mu) = 0.0040000 + + site fractions + xKA = 1 - c - n + xNaA = n + xCaA = c + xMgM2A = 1 - x - y + x*y + xFeM2A = x + (-x)*y + xAlM2A = y + xAlM2B = 1 - f + xFe3M2B = f + xSiT1 = 1 - 1/2*c - 1/2*y + xAlT1 = 1/2*c + 1/2*y + + proportions + mu = -c - f - n + y + cel = 1 - x - y + x*y + fcel = x + (-x)*y + pa = n + mam = c + fmu = f + + ideal mixing activities + mu = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1 + cel = xKA*xMgM2A*xAlM2B*xSiT1**2 + fcel = xKA*xFeM2A*xAlM2B*xSiT1**2 + pa = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1 + mam = xCaA*xAlM2A*xAlM2B*xAlT1**2 + fmu = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1 + + non-ideality by van laar + W(mu,cel) = 0 + 0.2*P + W(mu,fcel) = 0 + 0.2*P + W(mu,pa) = 10.12 + 0.0034*T + 0.353*P + W(mu,mam) = 35 + W(mu,fmu) = 0 + W(cel,fcel) = 0 + W(cel,pa) = 45 + 0.25*P + W(cel,mam) = 50 + W(cel,fmu) = 0 + W(fcel,pa) = 45 + 0.25*P + W(fcel,mam) = 50 + W(fcel,fmu) = 0 + W(pa,mam) = 15 + W(pa,fmu) = 30 + W(mam,fmu) = 35 + + v(mu) = 0.63 + v(cel) = 0.63 + v(fcel) = 0.63 + v(pa) = 0.37 + v(mam) = 0.63 + v(fmu) = 0.63 + + "make" end-members + mam = ma + 6.5 (mod) + fmu = 1/2 andr - 1/2 gr + mu + 25 (make) + +# + ================================================================= + biotite: KFMASHTO + + Variant on the model of + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286 + (some changes to W and DQF values). + + + E-m Formula Mixing sites + M3 M12 T V + Mg Fe Fe3 Ti Al Mg Fe Si Al OH O + phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 + annm KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 + obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate + east KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 + tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 + fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 + + + x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) + y -> xAlM3 + f -> xFe3M3 + t -> xTiM3 + Q -> 3 (x - xFeM12) - order variable + -------------------------------------------------- +# + + starting guesses + x(bi) = 0.35000 + y(bi) = 0.25000 + f(bi) = 0.040000 + t(bi) = 0.17000 + Q(bi) = 0.25000 order variable + + site fractions + xMgM3 = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y + xFeM3 = x + 2/3*Q + (-f)*x + (-t)*x + (-x)*y + xFe3M3 = f + xTiM3 = t + xAlM3 = y + xMgM12 = 1 + 1/3*Q - x + xFeM12 = -1/3*Q + x + xSiT = 1/2 - 1/2*f - 1/2*y + xAlT = 1/2 + 1/2*f + 1/2*y + xOHV = 1 - t + xOV = t + + proportions + phl = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y + annm = -1/3*Q + x + obi = Q + (-f)*x + (-t)*x + (-x)*y + east = y + tbi = t + fbi = f + + ideal mixing activities + phl = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2 + annm = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2 + obi = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2 + east = xAlM3*xMgM12**2*xAlT**2*xOHV**2 + tbi = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2 + fbi = xFe3M3*xMgM12**2*xAlT**2*xOHV**2 + + non-ideality by symmetric formalism + W(phl,annm) = 12 + W(phl,obi) = 4 + W(phl,east) = 10 + W(phl,tbi) = 30 + W(phl,fbi) = 8 + W(annm,obi) = 8 + W(annm,east) = 5 + W(annm,tbi) = 32 + W(annm,fbi) = 13.6 + W(obi,east) = 7 + W(obi,tbi) = 24 + W(obi,fbi) = 5.6 + W(east,tbi) = 40 + W(east,fbi) = 1 + W(tbi,fbi) = 40 + + "make" end-members + annm = ann - 6 (mod) + obi = 1/3 ann + 2/3 phl - 6 (od) + tbi = - br + phl + ru + 55 (make) + fbi = 1/2 andr + east - 1/2 gr - 3 (make) + +# + ================================================================= + garnet: CFMASTOCr + + Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites + through to granites: a simple thermodynamic model in the system + KNCFMASHTOCr. Journal of Petrology, 59, 881-900. + + E-m Formula Mixing sites + M1 M2 + Mg Fe Ca Al Cr Fe3 Mg Ti + py Mg3Al2Si3O12 3 0 0 2 0 0 0 0 + alm Fe3Al2Si3O12 0 3 0 2 0 0 0 0 + gr Ca3Al2Si3O12 0 0 3 2 0 0 0 0 + andr Ca3Fe2Si3O12 0 0 3 0 0 2 0 0 + knom Mg3Cr2Si3O12 3 0 0 0 2 0 0 0 + tig Mg3.5AlTi0.5Si3O12 3 0 0 1 0 0 1/2 1/2 + + x -> xFeM1/(xFeM1 + xMgM1) + c -> xCaM1 + f -> xFe3M2 + cr -> xCrM2 + t -> xTiM2 + -------------------------------------------------- +# + + starting guesses + x(g) = 0.30000 + c(g) = 0.20000 + f(g) = 0.010000 + cr(g) = 0.010000 + t(g) = 0.0010000 + + site fractions + xMgM1 = 1 - c - x + c*x + xFeM1 = x + (-c)*x + xCaM1 = c + xAlM2 = 1 - cr - f - 2t + xCrM2 = cr + xFe3M2 = f + xMgM2 = t + xTiM2 = t + + proportions + py = 1 - c - cr - x - 4t + c*x + alm = x + (-c)*x + gr = c - f + andr = f + knom = cr + tig = 4t + + ideal mixing activities + py = xMgM1**3*xAlM2**2 + alm = xFeM1**3*xAlM2**2 + gr = xCaM1**3*xAlM2**2 + andr = xCaM1**3*xFe3M2**2 + knom = xMgM1**3*xCrM2**2 + tig = 8*xMgM1**3*xAlM2*xMgM2**(1/2)*xTiM2**(1/2) + + non-ideality by van laar + W(py,alm) = 4 + 0.1*P + W(py,gr) = 45.4 - 0.01*T + 0.04*P + W(py,andr) = 107 - 0.01*T - 0.036*P + W(py,knom) = 2 + W(py,tig) = 0 + W(alm,gr) = 17 - 0.01*T + 0.1*P + W(alm,andr) = 65 - 0.01*T + 0.039*P + W(alm,knom) = 6 + 0.01*P + W(alm,tig) = 0 + W(gr,andr) = 2 + W(gr,knom) = 1 - 0.01*T + 0.18*P + W(gr,tig) = 0 + W(andr,knom) = 63 - 0.01*T + 0.1*P + W(andr,tig) = 0 + W(knom,tig) = 0 + + v(py) = 1 + v(alm) = 1 + v(gr) = 2.5 + v(andr) = 2.5 + v(knom) = 1 + v(tig) = 1 + + "make" end-members + knom = knor + 18.2 (mod) + tig = py + 1/2 per + 1/2 ru - 1/2 cor + 46.7 - 0.0173*T (make) + +# + ================================================================= + epidote: CFASHO + + Holland, TJB & Powell, R (2011). An improved and + extended internally consistent thermodynamic dataset + for phases of petrological interest, involving a + new equation of state for solids. + Journal of Metamorphic Geology, 29, 333-383. + + E-m Formula Mixing sites + M1 M3 + Al Fe3 Al Fe3 + cz Ca2Al3Si3O12(OH) 1 0 1 0 + ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member + fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 + + f -> (xFe3M1+xFe3M3)/2 + Q -> f - xFe3M1 - order variable + -------------------------------------------------- +# + + starting guesses + f(ep) = 0.10000 + Q(ep) = 0.20000 range 0 <> 0.5 order variable + + site fractions + xFeM1 = f - Q + xAlM1 = 1 - f + Q + xFeM3 = f + Q + xAlM3 = 1 - f - Q + + proportions + cz = 1 - f - Q + ep = 2Q + fep = f - Q + + ideal mixing activities + cz = xAlM1*xAlM3 + ep = xAlM1*xFeM3 + fep = xFeM1*xFeM3 + + non-ideality by symmetric formalism + W(cz,ep) = 1 + W(cz,fep) = 3 + W(ep,fep) = 1 + +# + ================================================================= + Cordierite: FMASH + + Reparameterised in + Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites + through to granites: a simple thermodynamic model in the system + KNCFMASHTOCr. Journal of Petrology, 59, 881-900. + from + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + E-m Formula Mixing sites + X H + Fe Mg H2O v + crd Mg2Al4Si5O18 0 2 0 1 + fcrd Fe2Al4Si5O18 2 0 0 1 + hcrd Mg2Al4Si5O17(OH)2 0 2 1 0 + + x -> xFeX/(xFeX + xMgX) + h -> xH2OH + -------------------------------------------------- +# + + starting guesses + x(cd) = 0.30000 + h(cd) = 0.70000 + + site fractions + xFeX = x + xMgX = 1 - x + xH2OH = h + xvH = 1 - h + + proportions + crd = 1 - h - x + fcrd = x + hcrd = h + + ideal mixing activities + crd = xMgX**2*xvH + fcrd = xFeX**2*xvH + hcrd = xMgX**2*xH2OH + + non-ideality by symmetric formalism + W(crd,fcrd) = 6 + W(crd,hcrd) = 0 + W(fcrd,hcrd) = 0 + +# + ================================================================= + Orthopyroxene: NCFMASTOCr + + Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites + through to granites: a simple thermodynamic model in the system + KNCFMASHTOCr. Journal of Petrology, 59, 881-900. + + E-m Formula Mixing sites + M1 M2 T* + Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na Si Al + en Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 2 0 + fs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 2 0 + fm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 2 0 - ordered intermediate + odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 2 0 + mgts MgAl2SiO6 0 0 1 0 0 0 1 0 0 0 1 1 + cren MgCrAlSiO6 0 0 0 0 1 0 1 0 0 0 1 1 + obuf Mg(MgTi)0.5AlSiO6 1/2 0 0 0 0 1/2 1 0 0 0 1 1 + mess MgFeAlSiO6 0 0 0 1 0 0 1 0 0 0 1 1 + ojd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 2 0 + *use 1/4 entropy of mixing from T-site + + x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) + y -> 2 xAlT + c -> xCaM2 + Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable + f -> xFe3M1 + t -> xTiM1 + cr -> xCrM1 + j -> xNaM2 + -------------------------------------------------- +# + + starting guesses + x(opx) = 0.050000 + y(opx) = 0.0060000 + c(opx) = 0.025000 + Q(opx) = 0.032000 range -1 <> 1 order variable + f(opx) = 0.0010000 + t(opx) = 0.0010000 + cr(opx) = 0.0010000 + j(opx) = 0.0010000 + + site fractions + xMgM1 = 1 - j - Q + t - x - y + j*Q + (-Q)*t + j*x + (-t)*x + Q*y + x*y + xFeM1 = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y + xAlM1 = -cr - f + j + y - 2t + xFe3M1 = f + xCrM1 = cr + xTiM1 = t + xMgM2 = 1 - c - j + Q - x + (-j)*Q + Q*t + c*x + j*x + (-Q)*y + xFeM2 = -Q + x + j*Q + (-Q)*t + (-c)*x + (-j)*x + Q*y + xCaM2 = c + xNaM2 = j + xSiT = 1 - 1/2*y + xAlT = 1/2*y + + proportions + en = 1 - c - j + Q - x - y + (-j)*Q + Q*t + c*x + j*x + (-Q)*y + fs = Q + x + (-j)*Q + Q*t + (-j)*x + t*x + (-Q)*y + (-x)*y + fm = -2Q + 2j*Q + (-2Q)*t + (-c)*x + (-t)*x + 2Q*y + x*y + odi = c + mgts = -cr - f + y - 2t + cren = cr + obuf = 2t + mess = f + ojd = j + + ideal mixing activities + en = xMgM1*xMgM2*xSiT**(1/2) + fs = xFeM1*xFeM2*xSiT**(1/2) + fm = xMgM1*xFeM2*xSiT**(1/2) + odi = xMgM1*xCaM2*xSiT**(1/2) + mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) + cren = 1.4142*xCrM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) + obuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xMgM2*xSiT**(1/4)*xAlT**(1/4) + mess = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) + ojd = xAlM1*xNaM2*xSiT**(1/2) + + non-ideality by van laar + W(en,fs) = 7 + W(en,fm) = 4 + W(en,odi) = 29.4 + W(en,mgts) = 12.5 - 0.04*P + W(en,cren) = 8 + W(en,obuf) = 6 + W(en,mess) = 8 + W(en,ojd) = 35 + W(fs,fm) = 4 + W(fs,odi) = 21.5 + 0.08*P + W(fs,mgts) = 11 - 0.15*P + W(fs,cren) = 10 + W(fs,obuf) = 7 + W(fs,mess) = 10 + W(fs,ojd) = 35 + W(fm,odi) = 18 + 0.08*P + W(fm,mgts) = 15 - 0.15*P + W(fm,cren) = 12 + W(fm,obuf) = 8 + W(fm,mess) = 12 + W(fm,ojd) = 35 + W(odi,mgts) = 75.5 - 0.84*P + W(odi,cren) = 20 + W(odi,obuf) = 40 + W(odi,mess) = 20 + W(odi,ojd) = 35 + W(mgts,cren) = 2 + W(mgts,obuf) = 10 + W(mgts,mess) = 2 + W(mgts,ojd) = 7 + W(cren,obuf) = 6 + W(cren,mess) = 2 + W(cren,ojd) = -11 + W(obuf,mess) = 6 + W(obuf,ojd) = 20 + W(mess,ojd) = -11 + + v(en) = 1 + v(fs) = 1 + v(fm) = 1 + v(odi) = 1.2 + v(mgts) = 1 + v(cren) = 1 + v(obuf) = 1 + v(mess) = 1 + v(ojd) = 1.2 + + "make" end-members + fm = 1/2 en + 1/2 fs - 6.6 (od) + odi = di + 2.8 + 0.005*P (tran) + cren = mgts + kos - jd - 25.9 + 0.0155*T + 0.05*P (make) + obuf = mgts + 1/2 per + 1/2 ru - 1/2 cor - 5 - 0.0051*T - 0.0061*P (make) + mess = mgts + acm - jd + 4.8 - 0.089*P (make) + ojd = jd + 18.8 (tran) + +# + ================================================================= + Clinopyroxene: KNCFMASTOCr + + Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites + through to granites: a simple thermodynamic model in the system + KNCFMASHTOCr. Journal of Petrology, 59, 881-900. + + E-m Formula Mixing sites + M1 M2 T* + Mg Fe Al Fe3 Cr Ti Mg Fe Ca Na K Si Al + di CaMgSi2O6 1 0 0 0 0 0 0 0 1 0 0 2 0 + cfs Fe2Si2O6 0 1 0 0 0 0 0 1 0 0 0 2 0 + cats CaAl2SiO6 0 0 1 0 0 0 0 0 1 0 0 1 1 + crdi CaCrAlSiO6 0 0 0 0 1 0 0 0 1 0 0 1 1 + cess CaFeAlSiO6 0 0 0 1 0 0 0 0 1 0 0 1 1 + cbuf Ca(MgTi)0.5SiAlO6 1/2 0 0 0 0 1/2 0 0 1 0 0 1 1 + jd NaAlSi2O6 0 0 1 0 0 0 0 0 0 1 0 2 0 + cen Mg2Si2O6 1 0 0 0 0 0 1 0 0 0 0 2 0 + cfm MgFeSi2O6 1 0 0 0 0 0 0 1 0 0 0 2 0 - ordered intermediate + kjd KAlSi2O6 0 0 1 0 0 0 0 0 0 0 1 2 0 + *use 1/4 entropy of mixing from T-site + + x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) + y -> 2 xAlT + o -> xFeM2 + xMgM2 + n -> xNaM2 + Q -> -x + xFeM1/(xFeM1 + xMgM1) - order variable + f -> xFe3M1 + c -> xCrM1 + t -> xTiM1 + k -> xKM2 + -------------------------------------------------- +# + + starting guesses + x(cpx) = 0.075000 + y(cpx) = 0.11200 + o(cpx) = 0.050000 + n(cpx) = 0.11000 + Q(cpx) = -0.00050000 range -1 <> 1 order variable + f(cpx) = 0.0010000 + cr(cpx) = 0.0010000 + t(cpx) = 0.0010000 + k(cpx) = 0.0010000 + + site fractions + xMgM1 = 1 - k - n - Q + t - x - y + k*Q + n*Q + (-Q)*t + k*x + n*x + (-t)*x + Q*y + x*y + xFeM1 = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y + xAlM1 = -cr - f + k + n + y - 2t + xFe3M1 = f + xCrM1 = cr + xTiM1 = t + xMgM2 = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y + xFeM2 = -Q + k*Q + n*Q + (-Q)*t + o*x + Q*y + xCaM2 = 1 - k - n - o + xNaM2 = n + xKM2 = k + xSiT = 1 - 1/2*y + xAlT = 1/2*y + + proportions + di = 1 - k - n - o - y + cfs = Q + x + (-k)*Q + (-n)*Q + Q*t + (-k)*x + (-n)*x + t*x + (-Q)*y + (-x)*y + cats = -cr - f + y - 2t + crdi = cr + cess = f + cbuf = 2t + jd = n + cen = o + Q + (-k)*Q + (-n)*Q + Q*t + (-o)*x + (-Q)*y + cfm = -x - 2Q + 2k*Q + 2n*Q + (-2Q)*t + k*x + n*x + o*x + (-t)*x + 2Q*y + x*y + kjd = k + + ideal mixing activities + di = xMgM1*xCaM2*xSiT**(1/2) + cfs = xFeM1*xFeM2*xSiT**(1/2) + cats = 1.4142*xAlM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) + crdi = 1.4142*xCrM1*xCaM2*xSiT**(1/4)*xAlT**(1/4) + cess = 1.4142*xFe3M1*xCaM2*xSiT**(1/4)*xAlT**(1/4) + cbuf = 2.8284*xMgM1**(1/2)*xTiM1**(1/2)*xCaM2*xSiT**(1/4)*xAlT**(1/4) + jd = xAlM1*xNaM2*xSiT**(1/2) + cen = xMgM1*xMgM2*xSiT**(1/2) + cfm = xMgM1*xFeM2*xSiT**(1/2) + kjd = xAlM1*xKM2*xSiT**(1/2) + + non-ideality by van laar + W(di,cfs) = 25.8 + W(di,cats) = 13 - 0.06*P + W(di,crdi) = 8 + W(di,cess) = 8 + W(di,cbuf) = 8 + W(di,jd) = 26 + W(di,cen) = 29.8 + W(di,cfm) = 20.6 + W(di,kjd) = 26 + W(cfs,cats) = 25 - 0.1*P + W(cfs,crdi) = 38.3 + W(cfs,cess) = 43.3 + W(cfs,cbuf) = 24 + W(cfs,jd) = 24 + W(cfs,cen) = 2.3 + W(cfs,cfm) = 3.5 + W(cfs,kjd) = 24 + W(cats,crdi) = 2 + W(cats,cess) = 2 + W(cats,cbuf) = 6 + W(cats,jd) = 6 + W(cats,cen) = 45.2 - 0.35*P + W(cats,cfm) = 27 - 0.1*P + W(cats,kjd) = 6 + W(crdi,cess) = 2 + W(crdi,cbuf) = 6 + W(crdi,jd) = 3 + W(crdi,cen) = 52.3 + W(crdi,cfm) = 40.3 + W(crdi,kjd) = 3 + W(cess,cbuf) = 6 + W(cess,jd) = 3 + W(cess,cen) = 57.3 + W(cess,cfm) = 45.3 + W(cess,kjd) = 3 + W(cbuf,jd) = 16 + W(cbuf,cen) = 24 + W(cbuf,cfm) = 22 + W(cbuf,kjd) = 16 + W(jd,cen) = 40 + W(jd,cfm) = 40 + W(jd,kjd) = 28 + W(cen,cfm) = 4 + W(cen,kjd) = 40 + W(cfm,kjd) = 40 + + v(di) = 1.2 + v(cfs) = 1 + v(cats) = 1.9 + v(crdi) = 1.9 + v(cess) = 1.9 + v(cbuf) = 1.9 + v(jd) = 1.2 + v(cen) = 1 + v(cfm) = 1 + v(kjd) = 1.2 + + "make" end-members + cfs = fs + 2.1 - 0.002*T + 0.045*P (tran) + crdi = d-cats + kos - jd - 4.9 (make) + cess = d-cats + acm - jd - 3.45 (make) + cbuf = d-cats + 1/2 per + 1/2 ru - 1/2 cor - 16.2 - 0.0012*T - 0.005*P (make) + cen = en + 3.5 - 0.002*T + 0.048*P (tran) + cfm = 1/2 en + 1/2 fs - 1.6 - 0.002*T + 0.0465*P (od) + kjd = jd - abh + e-san + 11.7 + 0.6*P (make) + +# + ================================================================= + Spinel: FMATOCr + + Holland, TJB, Green, ECR & Powell, R (2018). Melting of peridotites + through to granites: a simple thermodynamic model in the system + KNCFMASHTOCr. Journal of Petrology, 59, 881-900. + + coded by axe attack on 04 December 2015 + + E-m Formula Mixing sites + T M + Mg Fe Al Fe3 Mg Fe Al Fe3 Cr Ti + nsp MgAl2O4 1 0 0 0 0 0 2 0 0 0 - ordered spinel + isp MgAl2O4 0 0 1 0 1 0 1 0 0 0 - inverse spinel + nhc FeAl2O4 0 1 0 0 0 0 2 0 0 0 - ordered hercynite + ihc FeAl2O4 0 0 1 0 0 1 1 0 0 0 - inverse hercynite + nmt Fe3O4 0 1 0 0 0 0 0 2 0 0 - ordered magnetite + imt Fe3O4 0 0 0 1 0 1 0 1 0 0 - inverse magnetite + pcr MgCr2O4 1 0 0 0 0 0 0 0 2 0 - ordered picrochromite + qndm Mg2TiO4 1 0 0 0 1 0 0 0 0 1 - qandilite + + x -> (2 xFeM + xFeT)/(2 xFeM + xFeT + 2 xMgM + xMgT) + y -> (2 xFe3M + xFe3T)/(2 xAlM + xAlT + 2 xFe3M + xFe3T) + c -> xCrM + t -> 2 xTiM + Q1 -> -xMgM + xMgT - order variable + Q2 -> -xFeM + xFeT - order variable + Q3 -> -xFe3M + xFe3T - order variable + -------------------------------------------------- +# + + starting guesses + x(spn) = 0.10000 + y(spn) = 0.050000 + c(spn) = 0.050000 + t(spn) = 0.050000 + Q1(spn) = 0.20000 order variable + Q2(spn) = 0.20000 order variable + Q3(spn) = 0.20000 order variable + + site fractions + xMgT = 1/3 + 1/3*t - 1/3*x + 2/3*Q1 + (-1/3*t)*x + xFeT = 1/3*x + 2/3*Q2 + 1/3*t*x + xAlT = 2/3 - 1/3*t - 2/3*Q1 - 2/3*Q2 - 2/3*Q3 - 2/3*y + 2/3*c*y + 2/3*t*y + xFe3T = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y + xMgM = 1/3 - 1/3*Q1 + 1/3*t - 1/3*x + (-1/3*t)*x + xFeM = -1/3*Q2 + 1/3*x + 1/3*t*x + xAlM = 2/3 + 1/3*Q1 + 1/3*Q2 + 1/3*Q3 - c - 2/3*y - 5/6*t + 2/3*c*y + 2/3*t*y + xFe3M = -1/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y + xCrM = c + xTiM = 1/2*t + + proportions + nsp = 1/3 - 1/3*x - c + 2/3*Q1 - 2/3*t + (-1/3*t)*x + isp = 2/3 - 1/3*t - 2/3*Q1 - 2/3*x + (-2/3*t)*x + nhc = 1/3*x - 1/3*y + 2/3*Q2 + 2/3*Q3 + 1/3*t*x + 1/3*c*y + 1/3*t*y + ihc = -2/3*Q2 - 2/3*Q3 + 2/3*x - 2/3*y + 2/3*t*x + 2/3*c*y + 2/3*t*y + nmt = 1/3*y - 2/3*Q3 + (-1/3*c)*y + (-1/3*t)*y + imt = 2/3*Q3 + 2/3*y + (-2/3*c)*y + (-2/3*t)*y + pcr = c + qndm = t + + ideal mixing activities + nsp = xMgT*xAlM + isp = 2*xAlT*xMgM**(1/2)*xAlM**(1/2) + nhc = xFeT*xAlM + ihc = 2*xAlT*xFeM**(1/2)*xAlM**(1/2) + nmt = xFeT*xFe3M + imt = 2*xFe3T*xFeM**(1/2)*xFe3M**(1/2) + pcr = xMgT*xCrM + qndm = 2*xMgT*xMgM**(1/2)*xTiM**(1/2) + + non-ideality by symmetric formalism + W(nsp,isp) = -8.2 + W(nsp,nhc) = 3.5 + W(nsp,ihc) = -13 + W(nsp,nmt) = 43.2 + W(nsp,imt) = 49.1 + W(nsp,pcr) = -5 + W(nsp,qndm) = 22.5 + W(isp,nhc) = 4.4 + W(isp,ihc) = -6 + W(isp,nmt) = 36.8 + W(isp,imt) = 20 + W(isp,pcr) = 14 + W(isp,qndm) = 21.5 + W(nhc,ihc) = -8.2 + W(nhc,nmt) = 18.1 + W(nhc,imt) = 49 + W(nhc,pcr) = -19 + W(nhc,qndm) = 35.1 + W(ihc,nmt) = -4 + W(ihc,imt) = 7.6 + W(ihc,pcr) = -11 + W(ihc,qndm) = 9 + W(nmt,imt) = 18.1 + W(nmt,pcr) = 11.9 + W(nmt,qndm) = 62.2 + W(imt,pcr) = -6.4 + W(imt,qndm) = 24.3 + W(pcr,qndm) = 60 + + "make" end-members + nsp = o-sp + isp = o-sp + 23.6 - 0.005763*T (od) + nhc = o-herc + ihc = o-herc + 23.6 - 0.005763*T (od) + nmt = e-mt + 0 + 0.005763*T (od) + imt = e-mt + 0.3 (od) + pcr = picr + qndm = qnd - 30 (mod) + +# + ================================================================= + clinoamphibole: NCKFMASHTO + + Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & + Palin, RM (2016). Activity-composition relations for the calculation + of partial melting equilibria in metabasic rocks. + Journal of Metamorphic Geology, 34, 845-869. + + E-m Formula Mixing sites + A M13 M2 M4 T1* V + v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O + tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite + tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite + prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite + glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane + cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite + grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite + a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered + b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered + mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite + kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite + tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite + *use 1/4 entropy of mixing from T-site + + There is little information with which to estimate delH^formation for + any of these end-members in the Holland & Powell dataset. The dataset + value for the end-member tr is assumed to be correct, while the values + for the other end-members are calibrated relative to this during a-x + calibration. + + x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) + y -> xAlM2 + z -> xNaM4 + a -> xKA + xNaA + k -> xKA/(xKA + xNaA) + c -> xCaM4 + f -> xFe3M2 + t -> xTiM2 + Q1 -> x - xFeM13/(xFeM13 + xMgM13) - order variable + Q2 -> x - xFeM2/(xFeM2 + xMgM2) - order variable + -------------------------------------------------- +# + + starting guesses + x(hb) = 0.57500 + y(hb) = 0.65000 + z(hb) = 0.35000 + a(hb) = 0.40000 + k(hb) = 0.10000 + c(hb) = 0.65000 + f(hb) = 0.10000 + t(hb) = 0.10000 + Q1(hb) = 0.027600 range -1 <> 1 order variable + Q2(hb) = 0.27500 range -1 <> 1 order variable + + site fractions + xvA = 1 - a + xNaA = a + (-a)*k + xKA = a*k + xMgM13 = 1 + Q1 - x + xFeM13 = -Q1 + x + xMgM2 = 1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y + xFeM2 = -Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y + xAlM2 = y + xFe3M2 = f + xTiM2 = t + xCaM4 = c + xMgM4 = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z + xFeM4 = Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z + xNaM4 = z + xSiT1 = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a + xAlT1 = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a + xOHV = 1 - t + xOV = t + + proportions + tr = -1/2*a + c - f - t - y + z + tsm = -1/2*a + f + y - z + prgm = a + (-a)*k + glm = -f + z + cumm = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z + grnm = x - 2Q2 - 5/2*Q1 + 2f*Q2 + 2Q2*t + c*x + (-f)*x + (-t)*x + 2Q2*y + (-x)*y + x*z + a = Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z + b = 2Q2 + 3/2*Q1 + (-2f)*Q2 + (-2Q2)*t + (-c)*x + f*x + t*x + (-2Q2)*y + x*y + (-x)*z + mrb = f + kprg = a*k + tts = t + + ideal mixing activities + tr = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2 + tsm = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 + prgm = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 + glm = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2 + cumm = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2 + grnm = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 + a = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 + b = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2 + mrb = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2 + kprg = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 + tts = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2 + + non-ideality by van laar + W(tr,tsm) = 20 + W(tr,prgm) = 25 + W(tr,glm) = 65 + W(tr,cumm) = 45 + W(tr,grnm) = 75 + W(tr,a) = 57 + W(tr,b) = 63 + W(tr,mrb) = 52 + W(tr,kprg) = 30 + W(tr,tts) = 85 + W(tsm,prgm) = -40 + W(tsm,glm) = 25 + W(tsm,cumm) = 70 + W(tsm,grnm) = 80 + W(tsm,a) = 70 + W(tsm,b) = 72.5 + W(tsm,mrb) = 20 + W(tsm,kprg) = -40 + W(tsm,tts) = 35 + W(prgm,glm) = 50 + W(prgm,cumm) = 90 + W(prgm,grnm) = 106.7 + W(prgm,a) = 94.8 + W(prgm,b) = 94.8 + W(prgm,mrb) = 40 + W(prgm,kprg) = 8 + W(prgm,tts) = 15 + W(glm,cumm) = 100 + W(glm,grnm) = 113.5 + W(glm,a) = 100 + W(glm,b) = 111.2 + W(glm,mrb) = 0 + W(glm,kprg) = 54 + W(glm,tts) = 75 + W(cumm,grnm) = 33 + W(cumm,a) = 18 + W(cumm,b) = 23 + W(cumm,mrb) = 80 + W(cumm,kprg) = 87 + W(cumm,tts) = 100 + W(grnm,a) = 12 + W(grnm,b) = 8 + W(grnm,mrb) = 91 + W(grnm,kprg) = 96 + W(grnm,tts) = 65 + W(a,b) = 20 + W(a,mrb) = 80 + W(a,kprg) = 94 + W(a,tts) = 95 + W(b,mrb) = 90 + W(b,kprg) = 94 + W(b,tts) = 95 + W(mrb,kprg) = 50 + W(mrb,tts) = 50 + W(kprg,tts) = 35 + + v(tr) = 1 + v(tsm) = 1.5 + v(prgm) = 1.7 + v(glm) = 0.8 + v(cumm) = 1 + v(grnm) = 1 + v(a) = 1 + v(b) = 1 + v(mrb) = 0.8 + v(kprg) = 1.7 + v(tts) = 1.5 + + "make" end-members + tsm = ts + 10 (mod) + prgm = parg - 10 (mod) + glm = gl - 3 (mod) + grnm = grun - 3 (mod) + a = 3/7 cumm + 4/7 grun - 11.2 (od) + b = 2/7 cumm + 5/7 grun - 13.8 (od) + mrb = gl - gr + andr + kprg = mu - pa + parg - 7.06 + 0.02*T (make) + tts = - 2 dsp + 2 ru + ts + 95 (make) + +# + ================================================================= + ilmenite + Full disorder new model TJBH 2019 + + A B + Fe Ti Fe3 Mg Fe Ti Fe3 Mg + oilm 1 0 0 0 0 1 0 0 + dilm 1/2 1/2 0 0 1/2 1/2 0 0 + hem 0 0 1 0 0 0 1 0 + ogk 0 0 0 1 0 1 0 0 + dgk 0 1/2 0 1/2 0 1/2 0 1/2 + + i -> 1 - xFe3A + + xMgA + xMgB + m -> ------------------------- + xFeA + xFeB + xMgA + xMgB + + Q -> xFeA - xFeB + + Qt -> -xTiA + xTiB + ------------------------------------------------- +# + + starting guesses + i(ilm) = 0.99000 + m(ilm) = 0.20000 + Q(ilm) = 0.40000 order variable + Qt(ilm) = 0.40000 order variable + + site fractions + xFeA = 1/2*i + 1/2*Q + (-1/2*i)*m + xTiA = 1/2*i - 1/2*Qt + xFe3A = 1 - i + xMgA = -1/2*Q + 1/2*Qt + 1/2*i*m + xFeB = 1/2*i - 1/2*Q + (-1/2*i)*m + xTiB = 1/2*i + 1/2*Qt + xFe3B = 1 - i + xMgB = 1/2*Q - 1/2*Qt + 1/2*i*m + + proportions + oilm = Q + dilm = i - Q + (-i)*m + hm = 1 - i + ogk = -Q + Qt + dgk = Q - Qt + i*m + + ideal mixing activities + oilm = xFeA**(1/2)*xTiB**(1/2) + dilm = 2*xFeA**(1/4)*xTiA**(1/4)*xFeB**(1/4)*xTiB**(1/4) + hm = xFe3A**(1/2)*xFe3B**(1/2) + ogk = xMgA**(1/2)*xTiB**(1/2) + dgk = 2*xTiA**(1/4)*xMgA**(1/4)*xTiB**(1/4)*xMgB**(1/4) + + non-ideality by symmetric formalism + W(oilm,dilm) = 7.05 + W(oilm,hm) = 14.3 + W(oilm,ogk) = -7.6 + W(oilm,dgk) = 0.6 + W(dilm,hm) = 7.25 + W(dilm,ogk) = -5.5 + W(dilm,dgk) = -2.2 + W(hm,ogk) = 12.5 + W(hm,dgk) = 2.7 + W(ogk,dgk) = 8.3 + + "make" end-members + oilm = o-ilm + dilm = d-ilm + hm = e-hem + ogk = o-geik + dgk = d-geik + diff --git a/ref_database/TC_ref_database/metabasite_set_full_descriptions_NewForm.txt b/ref_database/TC_ref_database/metabasite_set_full_descriptions_NewForm.txt new file mode 100755 index 00000000..ef5a449f --- /dev/null +++ b/ref_database/TC_ref_database/metabasite_set_full_descriptions_NewForm.txt @@ -0,0 +1,1486 @@ +# + ==================================================================== + The 'metabasite set' of a-x relations in NCKFMASHTO. + + checked and uploaded 30-01-2022 by ecrg + (see 0_version_notes.txt) + + Use with: + - tc-ds62.txt + - tc350 and above + + File originally assembled by E.C.R. Green 27 May 2016 + as tc-6axNCKFMASHTOm45.txt + + Reformatted by E.C.R. Green 21 October 2019, 1 Dec 2019. + - corrects error in san end-member in I-bar1 plagioclase (pli) + - delG(tran) for mat end-member in muscovite was routinely + changed to 5.0 kJ from 6.5 kJ from around 2015; this change + is formalised here. + - uses Mn-free versions of metapelite set xeos + - removes P-dependence of Ws in garnet for consistency + with metapelite models + - renamed pl as plc for consistency +- Updates 01-22: +- added pl4tr, k4tr, abc +- corrected header sp + + Coding for L (tonalitic 'metabasite' melt), + hb (+ act, gl via samecoding script), + aug, dio (+ o, jd via samecoding), + opx, g, ol, pl4tr, abc, k4tr, ksp, plc, pli, sp (+ mt), + ilm (+ hem), ilmm (+ hemm), ep, bi, mu, chl + + N.B. please read the README file in this distribution + before using these a-x relations. + + ================================================================= +# +# + ================================================================= + Tonalitic 'metabasite' melt: NCKFMASH + + Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & + Palin, RM (2016). Activity-composition relations for the calculation + of partial melting equilibria in metabasic rocks. + Journal of Metamorphic Geology, 34, 845-869. + + E-m Formula Mixing sites + M* V molecular mixing + Mg4 Fe4 v2 H2 Si4O8 NaAlSi3O8 KAlSi3O8 CaSiO3 Al2SiO5 Si2O8 CaAl2Si2O8 + q4L Si4O8 1 0 1 0 0 0 0 0 0 + abL NaAlSi3O8 1 0 0 1 0 0 0 0 0 + kspL KAlSi3O8 1 0 0 0 1 0 0 0 0 + wo1L CaSiO3 1 0 0 0 0 1 0 0 0 + sl1L Al2SiO5 1 0 0 0 0 0 1 0 0 + fa2L Fe4Si2O8 0 1 1 0 0 0 0 0 0 1 0 + fo2L Mg4Si2O8 1 0 1 0 0 0 0 0 0 1 0 + h2o1L H2O 0 1 + anoL CaAl2Si2O8 1 0 0 0 0 0 0 0 1 - modifies speciation + *use 5-fold entropy of mixing from M site + N.B. formation of anoL causes change in total moles liquid -> normalisation needed + + q -> Si4O8 / denom + fsp -> (NaAlSi3O8 + KAlSi3O8) / denom + na -> NaAlSi3O8 / (NaAlSi3O8 + KAlSi3O8) + wo -> CaSiO3 / denom + sil -> Al2SiO5 / denom + ol -> Si2O8 / denom + x -> xFe/(xFe + xMg) + yanL -> CaAl2SiO8 / (denom + CaAl2SiO8) - speciation variable + + where denom = Si4O8 + NaAlSi3O8 + KAlSi3O8 + CaSiO3 + Al2SiO5 + Si2O8 + H2O + (defined on dataset end-members) + -------------------------------------------------- +# + + starting guesses + q(L) = 0.20000 range 0 <> 1 + fsp(L) = 0.10000 range 0 <> 1 + na(L) = 0.20000 range 0 <> 1 + wo(L) = 0.050000 range 0 <> 1 + sil(L) = 0.010000 range 0 <> 1 + ol(L) = 0.010000 range 0 <> 1 + x(L) = 0.010000 range 0 <> 1 + yan(L) = 0.010000 range 0 <> 1 + + labels (assign first label for which condition is true) + liquid : liq : true + + site fractions + fac = (q + fsp + wo + sil + ol)*(1 + yan) + (-yan) + pq = q*(1 + yan) + xab = fsp*na*(1 + yan) + xksp = fsp*(1 - na)*(1 + yan) + pwo = wo*(1 + yan) + (-yan) + psil = sil*(1 + yan) + (-yan) + ph2o = (-q - fsp - wo - sil - ol)*(1 + yan) + 1 + yan + pan = yan + pol = ol*(1 + yan) + xFe = x + xMg = 1 - x + + proportions + q4L = q*(1 + yan) + abL = fsp*na*(1 + yan) + kspL = fsp*(1 - na)*(1 + yan) + wo1L = wo*(1 + yan) + (-yan) + sl1L = sil*(1 + yan) + (-yan) + fa2L = ol*x*(1 + yan) + fo2L = ol*(1 - x)*(1 + yan) + h2oL = (-q - fsp - wo - sil - ol)*(1 + yan) + 1 + yan + anoL = yan + + ideal mixing activities + q4L = fac*pq + abL = fac*xab + kspL = fac*xksp + wo1L = fac*pwo + sl1L = fac*psil + fa2L = fac*pol*xFe**5 + fo2L = fac*pol*xMg**5 + h2oL = ph2o**2 + anoL = fac*pan + + non-ideality by symmetric formalism + W(q4L,abL) = 12 - 0.4*P + W(q4L,kspL) = -2 - 0.5*P + W(q4L,wo1L) = -5 + W(q4L,sl1L) = 0 + W(q4L,fa2L) = 0 + W(q4L,fo2L) = 42 + 1*P + W(q4L,h2oL) = 18.1 - 0.68*P + W(q4L,anoL) = -29.5 - 0.1*P + W(abL,kspL) = -6 + 3*P + W(abL,wo1L) = -12 + W(abL,sl1L) = 10 + W(abL,fa2L) = -30 + 0.8*P + W(abL,fo2L) = -47.3 + 0.3*P + W(abL,h2oL) = -4.4 - 0.17*P + W(abL,anoL) = 8.6 + 0.4*P + W(kspL,wo1L) = -13 + W(kspL,sl1L) = 0 + W(kspL,fa2L) = -11.3 + W(kspL,fo2L) = 6.8 + W(kspL,h2oL) = 10.4 - 0.39*P + W(kspL,anoL) = -16 - 0.25*P + W(wo1L,sl1L) = -1.6 + W(wo1L,fa2L) = 6.5 + W(wo1L,fo2L) = 4 + W(wo1L,h2oL) = 21 + W(wo1L,anoL) = 3.5 + W(sl1L,fa2L) = 12 + W(sl1L,fo2L) = 12 + W(sl1L,h2oL) = 11 - 0.5*P + W(sl1L,anoL) = 6.4 + W(fa2L,fo2L) = 18 + W(fa2L,h2oL) = 29 + W(fa2L,anoL) = -43.5 - 0.95*P + W(fo2L,h2oL) = 29 - 0.5*P + W(fo2L,anoL) = -26 - 0.6*P + W(h2oL,anoL) = 9.75 - 0.5*P + + "make" end-members + q4L = 4 *qL + wo1L = woL + 1.3 (mod) + sl1L = silL - 7.8 (mod) + fa2L = 2* faL - 8.2 - 1.4*P (mod) + fo2L = 2 *foL - 4 (mod) + anoL = woL + silL - 46.5 - 0.25*P + +# + ================================================================= + clinoamphibole: NCKFMASHTO + + Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & + Palin, RM (2016). Activity-composition relations for the calculation + of partial melting equilibria in metabasic rocks. + Journal of Metamorphic Geology, 34, 845-869. + + E-m Formula Mixing sites + A M13 M2 M4 T1* V + v Na K Mg Fe Mg Fe Al Fe3 Ti Ca Mg Fe Na Si Al OH O + tr Ca2Mg5Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 2 0 0 0 4 0 2 0 tremolite + tsm Ca2Mg3Al4Si6O22(OH)2 1 0 0 3 0 0 0 2 0 0 2 0 0 0 2 2 2 0 tschermakite + prgm NaCa2Mg4Al3Si6O22(OH)2 0 1 0 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 pargasite + glm Na2Mg3Al2Si8O22(OH)2 1 0 0 3 0 0 0 2 0 0 0 0 0 2 4 0 2 0 glaucophane + cumm Mg7Si8O22(OH)2 1 0 0 3 0 2 0 0 0 0 0 2 0 0 4 0 2 0 cummingtonite + grnm Fe7Si8O22(OH)2 1 0 0 0 3 0 2 0 0 0 0 0 2 0 4 0 2 0 grunerite + a Mg3Fe4Si8O22(OH)2 1 0 0 3 0 0 2 0 0 0 0 0 2 0 4 0 2 0 - ordered + b Mg2Fe5Si8O22(OH)2 1 0 0 0 3 2 0 0 0 0 0 0 2 0 4 0 2 0 - ordered + mrb Na2Mg3Fe2Si8O22(OH)2 1 0 0 3 0 0 0 0 2 0 0 0 0 2 4 0 2 0 magnesio-riebekite + kprg KCa2Mg4Al3Si6O22(OH)2 0 0 1 3 0 1 0 1 0 0 2 0 0 0 2 2 2 0 K-pargasite + tts Ca2Mg3Al2Ti2Si6O24 1 0 0 3 0 0 0 0 0 2 2 0 0 0 2 2 0 2 Ti-tschermakite + *use 1/4 entropy of mixing from T-site + + There is little information with which to estimate delH^formation for + any of these end-members in the Holland & Powell dataset. The dataset + value for the end-member tr is assumed to be correct, while the values + for the other end-members are calibrated relative to this during a-x + calibration. + + x -> (3 xFeM13 + 2 xFeM2 + 2 xFeM4)/(3 xFeM13 + 2 xFeM2 + 2 xFeM4 + 3 xMgM13 + 2 xMgM2 + 2 xMgM4) range 0 <> 1 + y -> xAlM2 range 0 <> 1 + z -> xNaM4 range 0 <> 1 + a -> xKA + xNaA range 0 <> 1 + k -> xKA/(xKA + xNaA) range 0 <> 1 + c -> xCaM4 range 0 <> 1 + f -> xFe3M2 range 0 <> 1 + t -> xTiM2 range 0 <> 1 + Q1 -> x - xFeM13/(xFeM13 + xMgM13) range 0 <> 1 + Q2 -> x - xFeM2/(xFeM2 + xMgM2) range 0 <> 1 + -------------------------------------------------- +# + + starting guesses + x(hb) = 0.57500 range 0 <> 1 + y(hb) = 0.65000 range 0 <> 1 + z(hb) = 0.35000 range 0 <> 1 + a(hb) = 0.40000 range 0 <> 1 + k(hb) = 0.10000 range 0 <> 1 + c(hb) = 0.65000 range 0 <> 1 + f(hb) = 0.10000 range 0 <> 1 + t(hb) = 0.10000 range 0 <> 1 + Q1(hb) = 0.027600 range -1 <> 1 order variable + Q2(hb) = 0.27500 range -1 <> 1 order variable + + labels (assign first label for which condition is true) + amphibole : hb : true + + site fractions + xvA = 1 - a + xNaA = a + (-a)*k + xKA = a*k + xMgM13 = 1 + Q1 - x + xFeM13 = -Q1 + x + xMgM2 = 1 - f + Q2 - t - x - y + (-f)*Q2 + (-Q2)*t + f*x + t*x + (-Q2)*y + x*y + xFeM2 = -Q2 + x + f*Q2 + Q2*t + (-f)*x + (-t)*x + Q2*y + (-x)*y + xAlM2 = y + xFe3M2 = f + xTiM2 = t + xCaM4 = c + xMgM4 = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z + xFeM4 = Q2 + x + 3/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z + xNaM4 = z + xSiT1 = 1 - 1/2*f - 1/2*t - 1/2*y + 1/2*z - 1/4*a + xAlT1 = 1/2*f + 1/2*t + 1/2*y - 1/2*z + 1/4*a + xOHV = 1 - t + xOV = t + + proportions + tr = -1/2*a + c - f - t - y + z + tsm = -1/2*a + f + y - z + prgm = a + (-a)*k + glm = -f + z + cumm = 1 - c - Q2 - x - z - 3/2*Q1 + f*Q2 + Q2*t + c*x + Q2*y + x*z + grnm = x - 2Q2 - 5/2*Q1 + 2f*Q2 + 2Q2*t + c*x + (-f)*x + (-t)*x + 2Q2*y + (-x)*y + x*z + a = Q2 + 5/2*Q1 + (-f)*Q2 + (-Q2)*t + (-c)*x + (-Q2)*y + (-x)*z + b = 2Q2 + 3/2*Q1 + (-2f)*Q2 + (-2Q2)*t + (-c)*x + f*x + t*x + (-2Q2)*y + x*y + (-x)*z + mrb = f + kprg = a*k + tts = t + + ideal mixing activities + tr = xvA*xMgM13**3*xMgM2**2*xCaM4**2*xSiT1*xOHV**2 + tsm = 2*xvA*xMgM13**3*xAlM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 + prgm = 8*xNaA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 + glm = xvA*xMgM13**3*xAlM2**2*xNaM4**2*xSiT1*xOHV**2 + cumm = xvA*xMgM13**3*xMgM2**2*xMgM4**2*xSiT1*xOHV**2 + grnm = xvA*xFeM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 + a = xvA*xMgM13**3*xFeM2**2*xFeM4**2*xSiT1*xOHV**2 + b = xvA*xFeM13**3*xMgM2**2*xFeM4**2*xSiT1*xOHV**2 + mrb = xvA*xMgM13**3*xFe3M2**2*xNaM4**2*xSiT1*xOHV**2 + kprg = 8*xKA*xMgM13**3*xMgM2*xAlM2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOHV**2 + tts = 2*xvA*xMgM13**3*xTiM2**2*xCaM4**2*xSiT1**(1/2)*xAlT1**(1/2)*xOV**2 + + non-ideality by van laar + W(tr,tsm) = 20 + W(tr,prgm) = 25 + W(tr,glm) = 65 + W(tr,cumm) = 45 + W(tr,grnm) = 75 + W(tr,a) = 57 + W(tr,b) = 63 + W(tr,mrb) = 52 + W(tr,kprg) = 30 + W(tr,tts) = 85 + W(tsm,prgm) = -40 + W(tsm,glm) = 25 + W(tsm,cumm) = 70 + W(tsm,grnm) = 80 + W(tsm,a) = 70 + W(tsm,b) = 72.5 + W(tsm,mrb) = 20 + W(tsm,kprg) = -40 + W(tsm,tts) = 35 + W(prgm,glm) = 50 + W(prgm,cumm) = 90 + W(prgm,grnm) = 106.7 + W(prgm,a) = 94.8 + W(prgm,b) = 94.8 + W(prgm,mrb) = 40 + W(prgm,kprg) = 8 + W(prgm,tts) = 15 + W(glm,cumm) = 100 + W(glm,grnm) = 113.5 + W(glm,a) = 100 + W(glm,b) = 111.2 + W(glm,mrb) = 0 + W(glm,kprg) = 54 + W(glm,tts) = 75 + W(cumm,grnm) = 33 + W(cumm,a) = 18 + W(cumm,b) = 23 + W(cumm,mrb) = 80 + W(cumm,kprg) = 87 + W(cumm,tts) = 100 + W(grnm,a) = 12 + W(grnm,b) = 8 + W(grnm,mrb) = 91 + W(grnm,kprg) = 96 + W(grnm,tts) = 65 + W(a,b) = 20 + W(a,mrb) = 80 + W(a,kprg) = 94 + W(a,tts) = 95 + W(b,mrb) = 90 + W(b,kprg) = 94 + W(b,tts) = 95 + W(mrb,kprg) = 50 + W(mrb,tts) = 50 + W(kprg,tts) = 35 + + v(tr) = 1 + v(tsm) = 1.5 + v(prgm) = 1.7 + v(glm) = 0.8 + v(cumm) = 1 + v(grnm) = 1 + v(a) = 1 + v(b) = 1 + v(mrb) = 0.8 + v(kprg) = 1.7 + v(tts) = 1.5 + + "make" end-members + tsm = ts + 10 (mod) + prgm = parg - 10 (mod) + glm = gl - 3 (mod) + grnm = grun - 3 (mod) + a = 3/7 cumm + 4/7 grun - 11.2 (od) + b = 2/7 cumm + 5/7 grun - 13.8 (od) + mrb = gl - gr + andr + kprg = mu - pa + parg - 7.06 + 0.02*T (make) + tts = - 2 dsp + 2 ru + ts + 95 (make) + +# + ==================================================================== + clinopyroxene: NCFMASO + + Augitic (calcic) cpx. + + WARNING: Order-disorder on tet site only. + DO NOT use for ompfmchacite, sodic cpx + DO NOT use for coexisting sodic-calcic cpx + + Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & + Palin, RM (2016). Activity-composition relations for the calculation + of partial melting equilibria in metabasic rocks. + Journal of Metamorphic Geology, 34, 845-869. + + E-m Formula Mixing sites + M1 M2 T1* T2* + Mg Fe Al Fe3 Mg Fe Ca Na Si Al Si Al + di CaMgSi2O6 1 0 0 0 0 0 1 0 1 0 1 0 + cenh Mg2Si2O6 1 0 0 0 1 0 0 0 1 0 1 0 + cfs Fe2Si2O6 0 1 0 0 0 1 0 0 1 0 1 0 + jdm NaAlSi2O6 0 0 1 0 0 0 0 1 1 0 1 0 + acmm NaFeSi2O6 0 0 0 1 0 0 0 1 1 0 1 0 + ocats CaAl2SiO6 0 0 1 0 0 0 1 0 1 0 0 1 } allow internal o-d in + dcats CaAl2SiO6 0 0 1 0 0 0 1 0 1/2 1/2 1/2 1/2 } cats end-member + fmc MgFeSi2O6 1 0 0 0 0 1 0 0 1 0 1 0 - ordered intermediate + *use 1/4 entropy of mixing from T-site + + x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) + y -> xAlT1 + xAlT2 + f -> xFe3M1 + z -> xCaM2 + j -> xNaM2 + Qfm -> 2 xFeM2/(xFeM2 + xMgM2) - 2 x - order variable: Fe-Mg mixing + Qal -> -xAlT1 + xAlT2 - order variable: Al-Si in cats + ------------------------------------------------- +# + + starting guesses + x(aug) = 0.20000 range 0 <> 1 + y(aug) = 0.12000 range 0 <> 1 + c(aug) = 0.030000 range 0 <> 1 + z(aug) = 0.85000 range 0 <> 1 + j(aug) = 0.080000 range 0 <> 1 + Qfm(aug) = 0.20000 range 0 <> 1 + Qal(aug) = 0.050000 range 0 <> 1 + + labels (assign first label for which condition is true) + clinopyroxene : aug : true + + site fractions + xMgM1 = 1 + 1/2*Qfm - j - x - y + (-1/2*j)*Qfm + j*x + x*y + (-1/2*Qfm)*z + xFeM1 = -1/2*Qfm + x + 1/2*j*Qfm + (-j)*x + (-x)*y + 1/2*Qfm*z + xAlM1 = -c + j + y + xFe3M1 = c + xMgM2 = 1 - 1/2*Qfm - j - x - z + 1/2*j*Qfm + j*x + 1/2*Qfm*z + x*z + xFeM2 = 1/2*Qfm + x + (-1/2*j)*Qfm + (-j)*x + (-1/2*Qfm)*z + (-x)*z + xCaM2 = z + xNaM2 = j + xSiT1 = 1 + 1/2*Qal - 1/2*y + xAlT1 = -1/2*Qal + 1/2*y + xSiT2 = 1 - 1/2*Qal - 1/2*y + xAlT2 = 1/2*Qal + 1/2*y + + proportions + di = -y + z + cenh = 1 - 1/2*Qfm - j - x - z + 1/2*j*Qfm + j*x + 1/2*Qfm*z + x*z + cfs = -1/2*Qfm + x + 1/2*j*Qfm + (-j)*x + (-x)*y + 1/2*Qfm*z + jdm = -c + j + acmm = c + ocats = Qal + dcats = -Qal + y + fmc = Qfm + (-j)*Qfm + x*y + (-Qfm)*z + (-x)*z + + ideal mixing activities + di = xMgM1*xCaM2*xSiT1**(1/4)*xSiT2**(1/4) + cenh = xMgM1*xMgM2*xSiT1**(1/4)*xSiT2**(1/4) + cfs = xFeM1*xFeM2*xSiT1**(1/4)*xSiT2**(1/4) + jdm = xAlM1*xNaM2*xSiT1**(1/4)*xSiT2**(1/4) + acmm = xFe3M1*xNaM2*xSiT1**(1/4)*xSiT2**(1/4) + ocats = xAlM1*xCaM2*xSiT1**(1/4)*xAlT2**(1/4) + dcats = 1.4142*xAlM1*xCaM2*xSiT1**(1/8)*xAlT1**(1/8)*xSiT2**(1/8)*xAlT2**(1/8) + fmc = xMgM1*xFeM2*xSiT1**(1/4)*xSiT2**(1/4) + + non-ideality by van laar + W(di,cenh) = 29.8 - 0.03*P + W(di,cfs) = 25.8 - 0.03*P + W(di,jdm) = 26 + W(di,acmm) = 21 + W(di,ocats) = 12.3 - 0.01*P + W(di,dcats) = 12.3 - 0.01*P + W(di,fmc) = 20.6 - 0.03*P + W(cenh,cfs) = 2.3 + W(cenh,jdm) = 50 + W(cenh,acmm) = 62 + W(cenh,ocats) = 45.7 - 0.29*P + W(cenh,dcats) = 45.7 - 0.29*P + W(cenh,fmc) = 4 + W(cfs,jdm) = 60 + W(cfs,acmm) = 58 + W(cfs,ocats) = 48 + W(cfs,dcats) = 48 + W(cfs,fmc) = 3.5 + W(jdm,acmm) = 5 + W(jdm,ocats) = 40 + W(jdm,dcats) = 40 + W(jdm,fmc) = 40 + W(acmm,ocats) = 35 + W(acmm,dcats) = 35 + W(acmm,fmc) = 60 + W(ocats,dcats) = 3.8 + 0.01*P + W(ocats,fmc) = 50 + W(dcats,fmc) = 50 + + v(di) = 1.2 + v(cenh) = 1 + v(cfs) = 1 + v(jdm) = 1.2 + v(acmm) = 1.2 + v(ocats) = 1.9 + v(dcats) = 1.9 + v(fmc) = 1 + + "make" end-members + cenh = en + 3.5 - 0.002*T + 0.048*P (tran) + cfs = fs + 2.1 - 0.002*T + 0.045*P (tran) + jdm = jd + 2 (mod) + acmm = acm - 5 (mod) + ocats = o-cats + dcats = o-cats + 3.8 - 0.002882*T + 0.01*P (od) + fmc = 1/2 fs + 1/2 en - 1.6 - 0.002*T + 0.0465*P (od) + +# + ===================================================================== + clinopyroxene: NCFMASO + + Sodic-calcic cpx with order-disorder on M1, M2. + Use this model for coexisting sodic-calcic, omphacitic cpx! + + WARNING: No tet-site Al, unsuitable for high temperatures. + + Green, ECR, White, RW, Diener, JFA, Powell, R, Holland, TJB & + Palin, RM (2016). Activity-composition relations for the calculation + of partial melting equilibria in metabasic rocks. + Journal of Metamorphic Geology, 34, 845-869. + + E-m Formula Mixing sites + M1m M1a M2c M2n + Mg Fe Fe3 Al Mg Fe Fe3 Al Na Ca Na Ca + jd NaAlSi2O6 0 0 0 1/2 0 0 0 1/2 1/2 0 1/2 0 + di CaMgSi2O6 1/2 0 0 0 1/2 0 0 0 0 1/2 0 1/2 + hed CaFeSi2O6 0 1/2 0 0 0 1/2 0 0 0 1/2 0 1/2 + acmm NaFeSi2O6 0 0 1/2 0 0 0 1/2 0 1/2 0 1/2 0 + om Na.5Ca.5Mg.5Al.5SiO6 1/2 0 0 0 0 0 0 1/2 0 1/2 1/2 0 - ordered intermediate + cfm CaMg.5Fe.5SiO6 0 1/2 0 0 1/2 0 0 0 0 1/2 0 1/2 - ordered intermediate + jac NaAl.5Fe.5SiO6 0 0 0 1/2 0 0 1/2 0 1/2 0 1/2 0 - ordered intermediate + + f -> (xFe3M1a + xFe3M1m)/(xAlM1a + xAlM1m + xFe3M1a + xFe3M1m) + x -> (xFeM1a + xFeM1m)/(xFeM1a + xFeM1m + xMgM1a + xMgM1m) + j -> (xNaM2c + xNaM2n)/2 + Q -> (xNaM2n - xNaM2c)/2 - order variable + Qaf -> (xFe3M1a - xFe3M1m)/2 - order variable + Qfm -> xFeM1a/(xFeM1a + xMgM1a) - x - order variable + ------------------------------------------------- +# + + starting guesses + x(dio) = 0.34810 range 0 <> 1 + j(dio) = 0.020000 range 0 <> 1 + t(dio) = 0.10000 range 0 <> 1 + c(dio) = 0.00021260 range -0.5 <> 0.5 order variable + Qaf(dio) = 0.0092860 range -0.5 <> 0.5 order variable + Qfm(dio) = -0.11350 range -0.5 <> 0.5 order variable + + labels (assign first label for which condition is true) + clinipyroxene :cpx : true + + site fractions + xMgM1m = 1 - j + c + Qfm - x + (-j)*Qfm + (-c)*Qfm + j*x + (-c)*x + xFeM1m = -Qfm + x + j*Qfm + c*Qfm + (-j)*x + c*x + xFe3M1m = -Qaf + t*j + xAlM1m = j - c + Qaf + (-t)*j + xMgM1a = 1 - j - c - Qfm - x + j*Qfm + c*Qfm + j*x + c*x + xFeM1a = Qfm + x + (-j)*Qfm + (-c)*Qfm + (-j)*x + (-c)*x + xFe3M1a = Qaf + t*j + xAlM1a = j + c - Qaf + (-t)*j + xNaM2c = j - c + xCaM2c = 1 - j + c + xNaM2n = j + c + xCaM2n = 1 - j - c + + proportions + jd = j - c - Qaf + (-t)*j + di = 1 - j - c + Qfm - x + (-j)*Qfm + (-c)*Qfm + j*x + (-c)*x + hed = Qfm + x + (-j)*Qfm + (-c)*Qfm + (-j)*x + (-c)*x + acmm = -Qaf + t*j + om = 2c + cfm = -2Qfm + 2j*Qfm + 2c*Qfm + 2c*x + jac = 2Qaf + + ideal mixing activities + jd = xAlM1m**(1/2)*xAlM1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2) + di = xMgM1m**(1/2)*xMgM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2) + hed = xFeM1m**(1/2)*xFeM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2) + acmm = xFe3M1m**(1/2)*xFe3M1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2) + om = xMgM1m**(1/2)*xAlM1a**(1/2)*xCaM2c**(1/2)*xNaM2n**(1/2) + cfm = xFeM1m**(1/2)*xMgM1a**(1/2)*xCaM2c**(1/2)*xCaM2n**(1/2) + jac = xAlM1m**(1/2)*xFe3M1a**(1/2)*xNaM2c**(1/2)*xNaM2n**(1/2) + + non-ideality by symmetric formalism + W(jd,di) = 26 + W(jd,hed) = 24 + W(jd,acmm) = 5 + W(jd,om) = 15.5 + W(jd,cfm) = 25.2 + W(jd,jac) = 3 + W(di,hed) = 4 + W(di,acmm) = 21 + W(di,om) = 15.75 + W(di,cfm) = 2 + W(di,jac) = 24.65 + W(hed,acmm) = 20.8 + W(hed,om) = 17.2 + W(hed,cfm) = 2 + W(hed,jac) = 24.6 + W(acmm,om) = 16.4 + W(acmm,cfm) = 22.2 + W(acmm,jac) = 3 + W(om,cfm) = 18.45 + W(om,jac) = 19.5 + W(cfm,jac) = 24.55 + + "make" end-members + acmm = acm - 7 (mod) + om = 1/2 jd + 1/2 di - 2.9 (od) + cfm = 1/2 di + 1/2 hed - 1.5 (od) + jac = 1/2 jd + 1/2 acm - 4.5 (od) + +# + ================================================================= + orthopyroxene: CFMASO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + coded by axe attack on 14 August 2013 + + E-m Formula Mixing sites + M1 M2 T* + Mg Fe Fe3 Al Mg Fe Ca Si Al + en Mg2Si2O6 1 0 0 0 1 0 0 2 0 + fs Fe2Si2O6 0 1 0 0 0 1 0 2 0 + fm MgFeSi2O6 1 0 0 0 0 1 0 2 0 - ordered intermediate + mgts MgAl2SiO6 0 0 0 1 1 0 0 1 1 + fopx MgFe2SiO6 0 0 1 0 1 0 0 1 1 + odi CaMgSi2O6 1 0 0 0 0 0 1 2 0 + *use 1/4 entropy of mixing from T-site + + x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) + y -> xAlM1 + f -> xFe3M1 + c -> xCaM2 + Q -> 2 xFeM2/(xFeM2 + xMgM2) - 2 x - order variable + ------------------------------------------------- +# + + starting guesses + x(opx) = 0.30000 range 0 <> 1 + y(opx) = 0.10000 range 0 <> 1 + f(opx) = 0.030000 range 0 <> 1 + c(opx) = 0.050000 range 0 <> 1 + Q(opx) = 0.40000 range 0 <> 1 + + labels (assign first label for which condition is true) + orthopyroxene : opx : true + + site fractions + xMgM1 = 1 + 1/2*Q - f - x - y + (-1/2*c)*Q + f*x + x*y + xFeM1 = -1/2*Q + x + 1/2*c*Q + (-f)*x + (-x)*y + xFe3M1 = f + xAlM1 = y + xMgM2 = 1 - 1/2*Q - c - x + 1/2*c*Q + c*x + xFeM2 = 1/2*Q + x + (-1/2*c)*Q + (-c)*x + xCaM2 = c + xAlT = 1/2*f + 1/2*y + xSiT = 1 - 1/2*f - 1/2*y + + proportions + en = 1 - 1/2*Q - c - f - x - y + 1/2*c*Q + c*x + fs = -1/2*Q + x + 1/2*c*Q + (-f)*x + (-x)*y + fm = Q + (-c)*Q + (-c)*x + f*x + x*y + mgts = y + fopx = f + odi = c + + ideal mixing activities + en = xMgM1*xMgM2*xSiT**(1/2) + fs = xFeM1*xFeM2*xSiT**(1/2) + fm = xMgM1*xFeM2*xSiT**(1/2) + mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) + fopx = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) + odi = xMgM1*xCaM2*xSiT**(1/2) + + non-ideality by van laar + W(en,fs) = 7 + W(en,fm) = 4 + W(en,mgts) = 13 - 0.15*P + W(en,fopx) = 11 - 0.15*P + W(en,odi) = 32.2 + 0.12*P + W(fs,fm) = 4 + W(fs,mgts) = 13 - 0.15*P + W(fs,fopx) = 11.6 - 0.15*P + W(fs,odi) = 25.54 + 0.084*P + W(fm,mgts) = 17 - 0.15*P + W(fm,fopx) = 15 - 0.15*P + W(fm,odi) = 22.54 + 0.084*P + W(mgts,fopx) = 1 + W(mgts,odi) = 75.4 - 0.94*P + W(fopx,odi) = 73.4 - 0.94*P + + v(en) = 1 + v(fs) = 1 + v(fm) = 1 + v(mgts) = 1 + v(fopx) = 1 + v(odi) = 1.2 + + "make" end-members + fm = 1/2 en + 1/2 fs - 6.6 (od) + fopx = mgts - 1/2 gr + 1/2 andr + 2 (make) + odi = di - 0.1 + 0.000211*T + 0.005*P (tran) + +# + ================================================================= + garnet: CFMASO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + coded by axe attack on 24 March 2011 + manually inserted P dependence on 5-5-14 + + E-m Formula Mixing sites + X Y + Mg Fe Ca Al Fe3 + py Mg3Al2Si3O12 3 0 0 2 0 + alm Fe3Al2Si3O12 0 3 0 2 0 + gr Ca3Al2Si3O12 0 0 3 2 0 + kho Mg3Fe2Si3O12 3 0 0 0 2 + + x -> xFeX/(xFeX + xMgX) + z -> xCaX + f -> xFe3Y + ------------------------------------------------- +# + + starting guesses + x(g) = 0.90000 range 0 <> 1 + z(g) = 0.10000 range 0 <> 1 + f(g) = 0.010000 range 0 <> 1 + + labels (assign first label for which condition is true) + garnet : gt : true + + site fractions + xMgX = 1 - x - z + x*z + xFeX = x + (-x)*z + xCaX = z + xAlY = 1 - f + xFe3Y = f + + proportions + py = 1 - f - x - z + x*z + alm = x + (-x)*z + gr = z + kho = f + + ideal mixing activities + py = xMgX**3*xAlY**2 + alm = xFeX**3*xAlY**2 + gr = xCaX**3*xAlY**2 + kho = xMgX**3*xFe3Y**2 + + non-ideality by van laar + W(py,alm) = 2.5 + W(py,gr) = 31 + W(py,kho) = 5.4 + W(alm,gr) = 5 + W(alm,kho) = 22.6 + W(gr,kho) = -15.3 + + v(py) = 1 + v(alm) = 1 + v(gr) = 2.7 + v(kho) = 1 + + "make" end-members + kho = py - gr + andr + 27 (make) + +# + ================================================================= + olivine: FMS + + Holland, TJB & Powell, R (2011). An improved and + extended internally consistent thermodynamic dataset + for phases of petrological interest, involving a + new equation of state for solids. + Journal of Metamorphic Geology, 29, 333-383. + + E-m Formula Mixing sites + M + Mg Fe + fa Fe2SiO4 0 2 + fo Mg2SiO4 2 0 + + x -> xFeM + -------------------------------------------------- +# + + starting guesses + x(ol) = 0.15000 range 0 <> 1 + + labels (assign first label for which condition is true) + olivine : ol : true + + site fractions + xMgM = 1 - x + xFeM = x + + proportions + fo = 1 - x + fa = x + + ideal mixing activities + fo = xMgM**2 + fa = xFeM**2 + + non-ideality by symmetric formalism + W(fo,fa) = 9 + +# + ================================================================= + ternary feldspar, 4TR model, with plagioclase-friendly + parameterisation. + + Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model + for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral + equilibrium calculations. Journal of Metamorphic Geology, 1-14. + Published online as DOI 10.1111/jmg.12639 + + E-m Formula Mixing sites + A TB* + Na Ca K Al Si + ab NaAlSi3O8 1 0 0 1 3 + san KAlSi3O8 0 0 1 1 3 + an CaAl2Si2O8 0 1 0 2 2 + *use 1/4 entropy of mixing from TB-sites + + ca -> xCaA + k -> xKA + ------------------------------------------------- +# + + starting guesses + ca(pl4tr) = 0.80000 range 0 <> 1 + k(pl4tr) = 0.030000 range 0 <> 1 + + labels (assign first label for which condition is true) + feldspar : fdp : true + + site fractions + xNaA = 1 - ca - k + xCaA = ca + xKA = k + xAlTB = 1/4 + 1/4*ca + xSiTB = 3/4 - 1/4*ca + + proportions + ab = 1 - k - ca + an = ca + san = k + + ideal mixing activities + ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) + an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) + san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) + + non-ideality by van laar + W(ab,an) = 14.6 - 0.00935*T - 0.04*P + W(ab,san) = 24.1 - 0.00957*T + 0.338*P + W(an,san) = 48.5 - 0.13*P + + v(ab) = 0.674 + v(an) = 0.55 + v(san) = 1 + +# + ================================================================= + Low-albite solid solution, for modelling the peristerite gap in + metabasites + + Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model + for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral + equilibrium calculations. Journal of Metamorphic Geology, 1-14. + Published online as DOI 10.1111/jmg.12639 + + E-m Formula Mixing sites + + A + NaSi CaAl + ab NaAlSi3O8 1 0 + an CaAl2Si2O8 0 1 + + ca -> xCaA + + ------------------------------------------------- +# + + starting guesses + ca(abc) = 0.0010000 range 0 <> 1 + + labels (assign first label for which condition is true) + low-albite : lalb : true + + site fractions + xNaA = 1 - ca + xCaA = ca + + proportions + abm = 1 - ca + anm = ca + + ideal mixing activities + abm = xNaA + anm = xCaA + + non-ideality by van laar + W(abm,anm) = 3.4 + + v(abm) = 0.64 + v(anm) = 1 + + "make" end-members + abm = e-ab - 1.746 + 0.002*T (mod) + anm = e-an + 10 (mod) + +# + ================================================================= + ternary feldspar, 4TR model, with K-feldspar-friendly + parameterisation. + + Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model + for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral + equilibrium calculations. Journal of Metamorphic Geology, 1-14. + Published online as DOI 10.1111/jmg.12639 + + E-m Formula Mixing sites + A TB* + Na Ca K Al Si + ab NaAlSi3O8 1 0 0 1 3 + san KAlSi3O8 0 0 1 1 3 + an CaAl2Si2O8 0 1 0 2 2 + *use 1/4 entropy of mixing from TB-sites + + na -> xNaA + ca -> xCaA + ------------------------------------------------- +# + + starting guesses + na(k4tr) = 0.030000 range 0 <> 1 + ca(k4tr) = 0.80000 range 0 <> 1 + + labels (assign first label for which condition is true) + feldspar : fdp : true + + site fractions + xNaA = na + xCaA = ca + xKA = 1 - na - ca + xAlTB = 1/4 + 1/4*ca + xSiTB = 3/4 - 1/4*ca + + proportions + ab = na + an = ca + san = 1 - na - ca + + ideal mixing activities + ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) + an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) + san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) + + non-ideality by van laar + W(ab,an) = 14.6 - 0.00935*T - 0.04*P + W(ab,san) = 24.1 - 0.00957*T + 0.338*P + W(an,san) = 48.5 - 0.13*P + + v(ab) = 0.674 + v(an) = 0.55 + v(san) = 1 + +# + ==================================================================== + Spinel: FMATO + + White, RW, Powell, R & Clarke, GL (2002) The interpretation of reaction textures + in Fe-rich metapelitic granulites of the Musgrave Block, central Australia: + constraints from mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3- + SiO2-H2O-TiO2-Fe2O3. Journal of Metamorphic Geology, 20, 41-55. + + E-m Formula "Mixing sites" (not true sites) + M1 M2 + Mg Fe Al Fe3 Ti + herc FeAl2O4 0 1 2 0 0 + sp MgAl2O4 1 0 2 0 0 + mt Fe3O4 0 1 0 2 0 + usp Fe2TiO4 0 1 0 0 1 + + x -> xFe2M/(xMgM1 + xFe2M1) + y -> xAlM/(xAlM2 + xFe3M2 + 2 xTiM2) + z -> 2 xTiM/(xAlM2 + xFe3M2 + 2 xTiM2) + -------------------------------------------------- +# + + starting guesses + x(sp) = 0.90000 range 0 <> 1 + y(sp) = 0.95000 range 0 <> 1 + z(sp) = 0.010000 range 0 <> 1 + + labels (assign first label for which condition is true) + spinel : spn : true + + site fractions + x(Al) = y + x(Fe3) = 1 - y - z + x(Ti) = z + x(Mg) = 1 - x + x(Fe2) = x + + proportions + herc = y + (-1 + x)*(1 + z) + sp = (1 - x)*(1 + z) + mt = 1 - y - z + usp = z + + ideal mixing activities + herc = x(Al)*x(Fe2) + sp = x(Al)*x(Mg) + mt = x(Fe3)*x(Fe2) + usp = x(Ti)*x(Fe2) + + non-ideality by symmetric formalism + W(herc,sp) = 0 + W(herc,mt) = 18.5 + W(herc,usp) = 27 + W(sp,mt) = 40 + W(sp,usp) = 30 + W(mt,usp) = 0 + +# + ================================================================= + Ilmenite: FTO + + White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and + Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: + mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. + Journal of Metamorphic Geology, 18, 497-511. + + E-m Formula Mixing sites + A B +Fe2 Ti Fe3 Fe2 Ti Fe3 + oilm FeTiO3 1 0 0 0 1 0 - ordered ilm + dilm FeTiO3 1/2 1/2 0 1/2 1/2 0 - disordered ilm + dhem Fe2O3 0 0 1 0 0 1 - disordered hem + + x(ilm) = 1 - xFe3A + Q(ilm) = x(Fe2,A) - x(Fe2,B) - order variable + NOTE: Q(ilm) must have a range of -x to +x + -------------------------------------------------- +# + + starting guesses + x(ilm) = 0.80000 range 0 <> 1 + Q(ilm) = 0.55000 range -0.99 <> 0.99 order variable + + labels (assign first label for which condition is true) + magnetite : mt : true + + site fractions + xFe2A = 1/2*x + 1/2*Q + xTiA = 1/2*x - 1/2*Q + xFe3A = 1 - x + xFe2B = 1/2*x - 1/2*Q + xTiB = 1/2*x + 1/2*Q + xFe3B = 1 - x + + proportions + oilm = Q + dilm = x - Q + dhem = 1 - x + + ideal mixing activities + oilm = xFe2A*xTiB + dilm = 4*xFe2A**(1/2)*xTiA**(1/2)*xFe2B**(1/2)*xTiB**(1/2) + dhem = xFe3A*xFe3B + + non-ideality by symmetric formalism + W(oilm,dilm) = 15.6 + W(oilm,dhem) = 26.6 + W(dilm,dhem) = 11 + + "make" end-members + oilm = d-ilm - 13.6075 + 0.009426*T (od) + dilm = d-ilm + 1.9928 - 0.0021*T (od) + dhem = d-hem + +# + ================================================================= + ilmenite: FMTO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + This model may give implausibly high Mg contents, in which + case the older, Mg-free model ilm would be preferable. + + coded by axe attack on 14 August 2013 + + E-m Formula Mixing sites + A B + Fe Ti Mg Fe3 Fe Ti Fe3 + oilm FeTiO3 1 0 0 0 0 1 0 - ordered ilm + dilm FeTiO3 1/2 1/2 0 0 1/2 1/2 0 - disordered ilm + dhem Fe2O3 0 0 0 1 0 0 1 - disordered hem + geik MgTiO3 0 0 1 0 0 1 0 + + i -> 1 - xFe3A + g -> xMgA + Q -> xFeA - xFeB - order variable + ------------------------------------------------- +# + + starting guesses + c(ilmm) = 0.90000 range 0 <> 1 + t(ilmm) = 0.020000 range 0 <> 1 + Q(ilmm) = 0.85000 range 0 <> 1 + + labels (assign first label for which condition is true) + ilmenite : ilm : true + + site fractions + xFeA = -1/2*t + 1/2*c + 1/2*Q + xTiA = -1/2*t + 1/2*c - 1/2*Q + xMgA = t + xFe3A = 1 - c + xFeB = -1/2*t + 1/2*c - 1/2*Q + xTiB = 1/2*t + 1/2*c + 1/2*Q + xFe3B = 1 - c + + proportions + oilm = Q + dilm = -t + c - Q + dhem = 1 - c + geik = t + + ideal mixing activities + oilm = xFeA*xTiB + dilm = 4*xFeA**(1/2)*xTiA**(1/2)*xFeB**(1/2)*xTiB**(1/2) + dhem = xFe3A*xFe3B + geik = xMgA*xTiB + + non-ideality by symmetric formalism + W(oilm,dilm) = 15.6 + W(oilm,dhem) = 26.6 + W(oilm,geik) = 4 + W(dilm,dhem) = 11 + W(dilm,geik) = 4 + W(dhem,geik) = 36 + + "make" end-members + oilm = d-ilm - 13.6075 + 0.009426*T (od) + dilm = d-ilm + 1.9928 - 0.0021*T (od) + dhem = d-hem + +# + ================================================================= + epidote: CFASHO + + Holland, TJB & Powell, R (2011). An improved and + extended internally consistent thermodynamic dataset + for phases of petrological interest, involving a + new equation of state for solids. + Journal of Metamorphic Geology, 29, 333-383. + + E-m Formula Mixing sites + M1 M3 + Al Fe3 Al Fe3 + cz Ca2Al3Si3O12(OH) 1 0 1 0 + ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member + fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 + + f -> (xFe3M1+xFe3M3)/2 + Q -> f - xFe3M1 - order variable + -------------------------------------------------- +# + + starting guesses + f(ep) = 0.10000 range 0 <> 1 + Q(ep) = 0.20000 range 0 <> 0.5 order variable + + labels (assign first label for which condition is true) + epidote : ep : true + + site fractions + xFeM1 = f - Q + xAlM1 = 1 - f + Q + xFeM3 = f + Q + xAlM3 = 1 - f - Q + + proportions + cz = 1 - f - Q + ep = 2Q + fep = f - Q + + ideal mixing activities + cz = xAlM1*xAlM3 + ep = xAlM1*xFeM3 + fep = xFeM1*xFeM3 + + non-ideality by symmetric formalism + W(cz,ep) = 1 + W(cz,fep) = 3 + W(ep,fep) = 1 + +# + ================================================================= + biotite: KFMASHTO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + coded by axe attack on 14 August 2013 + + E-m Formula Mixing sites + M3 M12 T V + Mg Fe Fe3 Ti Al Mg Fe Si Al OH O + phl KMg3AlSi3O10(OH)2 1 0 0 0 0 2 0 1 1 2 0 + annm KFe3AlSi3O10(OH)2 0 1 0 0 0 0 2 1 1 2 0 + obi KMg2Fe1AlSi3O10(OH)2 0 1 0 0 0 2 0 1 1 2 0 - ordered intermediate + east KMg2Al3Si2O10(OH)2 0 0 0 0 1 2 0 0 2 2 0 + tbi KMg2AlSi3TiO12 0 0 0 1 0 2 0 1 1 0 2 + fbi KMg2Al2FeSi2O10(OH)2 0 0 1 0 0 2 0 0 2 2 0 + + x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) + y -> xAlM3 + f -> xFe3M3 + t -> xTiM3 + Q -> 3 (x - xFeM12) - order variable + ------------------------------------------------- +# + + starting guesses + x(bi) = 0.35000 range 0 <> 1 + y(bi) = 0.25000 range 0 <> 1 + f(bi) = 0.040000 range 0 <> 1 + t(bi) = 0.17000 range 0 <> 1 + Q(bi) = 0.25000 range 0 <> 1 + + labels (assign first label for which condition is true) + biotite : bi : true + + site fractions + xMgM3 = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y + xFeM3 = x + 2/3*Q + (-f)*x + (-t)*x + (-x)*y + xFe3M3 = f + xTiM3 = t + xAlM3 = y + xMgM12 = 1 + 1/3*Q - x + xFeM12 = -1/3*Q + x + xSiT = 1/2 - 1/2*f - 1/2*y + xAlT = 1/2 + 1/2*f + 1/2*y + xOHV = 1 - t + xOV = t + + proportions + phl = 1 - f - t - x - y - 2/3*Q + f*x + t*x + x*y + annm = -1/3*Q + x + obi = Q + (-f)*x + (-t)*x + (-x)*y + east = y + tbi = t + fbi = f + + ideal mixing activities + phl = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2 + annm = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2 + obi = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2 + east = xAlM3*xMgM12**2*xAlT**2*xOHV**2 + tbi = 4*xTiM3*xMgM12**2*xSiT*xAlT*xOV**2 + fbi = xFe3M3*xMgM12**2*xAlT**2*xOHV**2 + + non-ideality by symmetric formalism + W(phl,annm) = 12 + W(phl,obi) = 4 + W(phl,east) = 10 + W(phl,tbi) = 30 + W(phl,fbi) = 8 + W(annm,obi) = 8 + W(annm,east) = 15 + W(annm,tbi) = 32 + W(annm,fbi) = 13.6 + W(obi,east) = 7 + W(obi,tbi) = 24 + W(obi,fbi) = 5.6 + W(east,tbi) = 40 + W(east,fbi) = 1 + W(tbi,fbi) = 40 + + "make" end-members + annm = ann - 3 (mod) + obi = 1/3 ann + 2/3 phl - 3 (od) + tbi = phl - br + ru + 55 (make) + fbi = east - 1/2 gr + 1/2 andr - 3 (make) + +# + ================================================================= + muscovite: NCKFMASHO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + !!!! delG(tran) for mat end-member changed from 6.5 to 5.0 since publication !!!! + + coded by axe attack on 14 August 2013 + + + E-m Formula Mixing sites + A M2A M2B T1 + K Na Ca Mg Fe Al Al Fe3 Si Al + mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 + cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 + fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 + pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 + mam CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 + fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 + + x -> xFeM2A/(xFeM2A + xMgM2A) + y -> xAlM2A + f -> xFe3M2B + n -> xNaA + c -> xCaA + -------------------------------------------------- +# + + starting guesses + x(mu) = 0.25000 range 0 <> 1 + y(mu) = 0.60000 range 0 <> 1 + f(mu) = 0.17000 range 0 <> 1 + n(mu) = 0.060000 range 0 <> 1 + c(mu) = 0.0040000 range 0 <> 1 + + labels (assign first label for which condition is true) + muscovite : ms : true + + site fractions + xKA = 1 - c - n + xNaA = n + xCaA = c + xMgM2A = 1 - x - y + x*y + xFeM2A = x + (-x)*y + xAlM2A = y + xAlM2B = 1 - f + xFe3M2B = f + xSiT1 = 1 - 1/2*c - 1/2*y + xAlT1 = 1/2*c + 1/2*y + + proportions + mu = -c - f - n + y + cel = 1 - x - y + x*y + fcel = x + (-x)*y + pa = n + mam = c + fmu = f + + ideal mixing activities + mu = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1 + cel = xKA*xMgM2A*xAlM2B*xSiT1**2 + fcel = xKA*xFeM2A*xAlM2B*xSiT1**2 + pa = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1 + mam = xCaA*xAlM2A*xAlM2B*xAlT1**2 + fmu = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1 + + non-ideality by van laar + W(mu,cel) = 0 + 0.2*P + W(mu,fcel) = 0 + 0.2*P + W(mu,pa) = 10.12 + 0.0034*T + 0.353*P + W(mu,mam) = 35 + W(mu,fmu) = 0 + W(cel,fcel) = 0 + W(cel,pa) = 45 + 0.25*P + W(cel,mam) = 50 + W(cel,fmu) = 0 + W(fcel,pa) = 45 + 0.25*P + W(fcel,mam) = 50 + W(fcel,fmu) = 0 + W(pa,mam) = 15 + W(pa,fmu) = 30 + W(mam,fmu) = 35 + + v(mu) = 0.63 + v(cel) = 0.63 + v(fcel) = 0.63 + v(pa) = 0.37 + v(mam) = 0.63 + v(fmu) = 0.63 + + "make" end-members + mam = ma + 5 (mod) + fmu = 1/2 andr - 1/2 gr + mu + 25 (make) + +# + ================================================================= + chlorite: FMASHO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + coded by axe attack on 14 August 2013 + + E-m Formula Mixing sites + M1 M23 M4 T2 + Mg Fe Al Mg Fe Mg Fe Fe3 Al Si Al + clin Mg5Al2Si3O10(OH)8 1 0 0 4 0 0 0 0 1 1 1 + afchl Mg6Si4O10(OH)8 1 0 0 4 0 1 0 0 0 2 0 + ames Mg4Al4Si2O10(OH)8 0 0 1 4 0 0 0 0 1 0 2 + daph Fe5Al2Si3O10(OH)8 0 1 0 0 4 0 0 0 1 1 1 + ochl1 Fe5MgSi4O10(OH)8 1 0 0 0 4 0 1 0 0 2 0 - ordered intermediate + ochl4 FeMg5Si4O10(OH)8 0 1 0 4 0 1 0 0 0 2 0 - ordered intermediate + f3clin Mg5AlFeSi3O10(OH)8 1 0 0 4 0 0 0 1 0 1 1 + + x -> (xFeM1 + 4 xFeM23 + xFeM4)/(xFeM1 + 4 xFeM23 + xFeM4 + xMgM1 + 4 xMgM23 + xMgM4) + y -> (xAlM1 + xAlM4)/2 + f -> xFe3M4 + QAl -> (xAlM4 - xAlM1)/2 - order variable + Q1 -> x - xFeM1/(xFeM1 + xMgM1) - order variable + Q4 -> x - xFeM4/(xFeM4 + xMgM4) - order variable + ------------------------------------------------- +# + + starting guesses + x(chl) = 0.30000 range 0 <> 1 + y(chl) = 0.55000 range 0 <> 1 + f(chl) = 0.050000 range 0 <> 1 + QAl(chl) = 0.42000 range -1 <> 1 order variable + Q1(chl) = -0.18000 range -1 <> 1 order variable + Q4(chl) = -0.26000 range -1 <> 1 order variable + + labels (assign first label for which condition is true) + chlorite : chl : true + + site fractions + xMgM1 = 1 + Q1 + QAl - x - y + Q1*QAl + (-QAl)*x + (-Q1)*y + x*y + xFeM1 = -Q1 + x + (-Q1)*QAl + QAl*x + Q1*y + (-x)*y + xAlM1 = -QAl + y + xMgM23 = 1 - 1/4*Q1 - 1/4*Q4 - x + 1/4*f*Q4 + (-1/4*Q1)*QAl + 1/4*Q4*QAl + 1/4*Q1*y + 1/4*Q4*y + xFeM23 = 1/4*Q1 + 1/4*Q4 + x + (-1/4*f)*Q4 + 1/4*Q1*QAl + (-1/4*Q4)*QAl + (-1/4*Q1)*y + (-1/4*Q4)*y + xMgM4 = 1 - f + Q4 - QAl - x - y + (-f)*Q4 + (-Q4)*QAl + f*x + QAl*x + (-Q4)*y + x*y + xFeM4 = -Q4 + x + f*Q4 + Q4*QAl + (-f)*x + (-QAl)*x + Q4*y + (-x)*y + xFe3M4 = f + xAlM4 = QAl + y + xSiT2 = 1 - 1/2*f - y + xAlT2 = 1/2*f + y + + proportions + clin = -1/4*Q1 + 2QAl - 5/4*Q4 + 5/4*f*Q4 + (-1/4*Q1)*QAl + 5/4*Q4*QAl + (-f)*x + (-QAl)*x + 1/4*Q1*y + 5/4*Q4*y + (-x)*y + afchl = 1 - f - QAl - y - 2x + 5/4*Q1 + 9/4*Q4 + (-9/4*f)*Q4 + 5/4*Q1*QAl + (-9/4*Q4)*QAl + 2f*x + QAl*x + (-5/4*Q1)*y + (-9/4*Q4)*y + 3x*y + ames = -QAl + y + daph = 1/4*Q1 + 5/4*Q4 + (-5/4*f)*Q4 + 1/4*Q1*QAl + (-5/4*Q4)*QAl + f*x + QAl*x + (-1/4*Q1)*y + (-5/4*Q4)*y + x*y + ochl1 = -Q4 + x + f*Q4 + Q4*QAl + (-f)*x + (-QAl)*x + Q4*y + (-x)*y + ochl4 = x - 5/4*Q1 - 5/4*Q4 + 5/4*f*Q4 + (-5/4*Q1)*QAl + 5/4*Q4*QAl + (-f)*x + 5/4*Q1*y + 5/4*Q4*y + (-2x)*y + f3clin = f + + ideal mixing activities + clin = 4*xMgM1*xMgM23**4*xAlM4*xSiT2*xAlT2 + afchl = xMgM1*xMgM23**4*xMgM4*xSiT2**2 + ames = xAlM1*xMgM23**4*xAlM4*xAlT2**2 + daph = 4*xFeM1*xFeM23**4*xAlM4*xSiT2*xAlT2 + ochl1 = xMgM1*xFeM23**4*xFeM4*xSiT2**2 + ochl4 = xFeM1*xMgM23**4*xMgM4*xSiT2**2 + f3clin = 4*xMgM1*xMgM23**4*xFe3M4*xSiT2*xAlT2 + + non-ideality by symmetric formalism + W(clin,afchl) = 17 + W(clin,ames) = 17 + W(clin,daph) = 20 + W(clin,ochl1) = 30 + W(clin,ochl4) = 21 + W(clin,f3clin) = 2 + W(afchl,ames) = 16 + W(afchl,daph) = 37 + W(afchl,ochl1) = 20 + W(afchl,ochl4) = 4 + W(afchl,f3clin) = 15 + W(ames,daph) = 30 + W(ames,ochl1) = 29 + W(ames,ochl4) = 13 + W(ames,f3clin) = 19 + W(daph,ochl1) = 18 + W(daph,ochl4) = 33 + W(daph,f3clin) = 22 + W(ochl1,ochl4) = 24 + W(ochl1,f3clin) = 28.6 + W(ochl4,f3clin) = 19 + + "make" end-members + ochl1 = afchl - clin + daph + 3 (od) + ochl4 = afchl - 1/5 clin + 1/5 daph + 2.4 (od) + f3clin = clin - 1/2 gr + 1/2 andr + 2 (make) + diff --git a/ref_database/TC_ref_database/metapelite_set_full_descriptions_NewForm.txt b/ref_database/TC_ref_database/metapelite_set_full_descriptions_NewForm.txt new file mode 100755 index 00000000..78d29974 --- /dev/null +++ b/ref_database/TC_ref_database/metapelite_set_full_descriptions_NewForm.txt @@ -0,0 +1,1609 @@ +# + ==================================================================== +The 'metapelite set' of x-eos in MnNCKFMASHTO + +checked and uploaded 23-01-2022 by ecrg + +Use with: +- tc-ds62.txt +- tc350 and above + +File history: +- First provided as tc-6axmn (Mainz website download, 2014). +- delG(tran) for mat end-member in muscovite was routinely +changed to 5.0 kJ from 6.5 kJ from around 2015; this change +is formalised here. +- Re-formatted for tc350 by ecrg 10-12-19: +- renamed ilm (FMMnTO) as ilmm for consistency +with metabasite models +- added ilm (FTO) +- hem and mt are now made by samecoding +- Cbar1 plag now called plc for consistency; rename via +samecoding for convenience +- Updates 01-22: +- added pl4tr, k4tr +- corrected headers to mt1 and sp + + +Please read the README file in this distribution before using +these a-x relations. + + +Solution phases: g liq pl4tr k4tr plc ksp ep ma mu bi opx sa cd st +chl ctd sp ilmm ilm mt1 + ================================================================= +# +# + ================================================================= + Garnet: CFMMnASO + + Mn-free core model: + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + Addition of Mn: + White, RW, Powell, R & Johnson, TE (2014). The effect of Mn + on mineral stability in metapelites revisited: new a-x + relations for manganese-bearing minerals. + Journal of Metamorphic Geology, 32, 809-828. + + coded by axe attack on 24 March 2011 + + E-m Formula Mixing sites + X Y + Mg Fe Mn Ca Al Fe3 + py Mg3Al2Si3O12 3 0 0 0 2 0 + alm Fe3Al2Si3O12 0 3 0 0 2 0 + spss Mn3Al2Si3O12 0 0 3 0 2 0 + gr Ca3Al2Si3O12 0 0 0 3 2 0 + kho Mg3Fe2Si3O12 3 0 0 0 0 2 + + x -> xFeX/(xFeX + xMgX) + z -> xCaX + m -> xMnX + f -> xFe3Y + -------------------------------------------------------------------- +# + + starting guesses + x(g) = 0.90000 range 0 <> 1 + z(g) = 0.10000 range 0 <> 1 + m(g) = 0.060000 range 0 <> 1 + f(g) = 0.010000 range 0 <> 1 + + labels (assign first label for which condition is true) + garnet : g : true + + site fractions + xMgX = 1 - m - x - z + m*x + x*z + xFeX = x + (-m)*x + (-x)*z + xMnX = m + xCaX = z + xAlY = 1 - f + xFe3Y = f + + proportions + py = 1 - f - m - x - z + m*x + x*z + alm = x + (-m)*x + (-x)*z + spss = m + gr = z + kho = f + + ideal mixing activities + py = xMgX**3*xAlY**2 + alm = xFeX**3*xAlY**2 + spss = xMnX**3*xAlY**2 + gr = xCaX**3*xAlY**2 + kho = xMgX**3*xFe3Y**2 + + non-ideality by van laar + W(py,alm) = 2.5 + W(py,spss) = 2 + W(py,gr) = 31 + W(py,kho) = 5.4 + W(alm,spss) = 2 + W(alm,gr) = 5 + W(alm,kho) = 22.6 + W(spss,gr) = 0 + W(spss,kho) = 29.4 + W(gr,kho) = -15.3 + + v(py) = 1 + v(alm) = 1 + v(spss) = 1 + v(gr) = 2.7 + v(kho) = 1 + + "make" end-members + kho = py - gr + andr + 27 (make) + +# + ==================================================================== + Granitic 'metapelite' melt: NCKFMASH + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + E-m Formula Mixing sites + M* V molecular mixing + Mg4 Fe4 v2 H2 Si4O8 NaAlSi3O8 KAlSi3O8 CaAl2Si2O8 8/5*(Al2SiO5) Si2O8 + q4L Si4O8 1 0 1 0 0 0 0 0 + abL NaAlSi3O8 1 0 0 1 0 0 0 0 + kspL KAlSi3O8 1 0 0 0 1 0 0 0 + anL CaAl2Si2O8 1 0 0 0 0 1 0 0 + slL 8/5*(Al2SiO5) 1 0 0 0 0 0 1 0 + fo2L Mg4Si2O8 1 0 1 0 0 0 0 0 0 1 + fa2L Fe4Si2O8 0 1 1 0 0 0 0 0 0 1 + h2oL H2O 0 1 + *use 5-fold entropy of mixing from M site + + q -> Si4O8 / denom + fsp -> (NaAlSi3O8 + KAlSi3O8) / denom + na -> NaAlSi3O8 / (NaAlSi3O8 + KAlSi3O8) + an -> CaSiO3 / denom + ol -> Si2O8 / denom + x -> Fe/(Fe + Mg) + h2o -> H2O / denom + + where denom = Si4O8 + NaAlSi3O8 + KAlSi3O8 + CaAl2Si2O8 + 8/5*(Al2SiO5) + Si2O8 + H2O + + -------------------------------------------------------------------- +# + + starting guesses + q(L) = 0.18140 range 0 <> 1 + fsp(L) = 0.34900 range 0 <> 1 + na(L) = 0.58400 range 0 <> 1 + an(L) = 0.011040 range 0 <> 1 + ol(L) = 0.013730 range 0 <> 1 + x(L) = 0.73330 range 0 <> 1 + h2o(L) = 0.42760 range 0 <> 1 + + labels (assign first label for which condition is true) + silicate melt : liq : true + + site fractions + fac = 1 - h2o + pq = q + xab = fsp*na + xksp = fsp*(1 - na) + pan = an + psil = 1 - q - fsp - an - ol - h2o + pol = ol + xFe = x + xMg = 1 - x + ph2o = h2o + + proportions + q4L = q + abL = fsp*na + kspL = fsp*(1 - na) + anL = an + slL = 1 - q - fsp - an - ol - h2o + fo2L = ol*(1 - x) + fa2L = ol*x + h2oL = h2o + + ideal mixing activities + q4L = fac*pq + abL = fac*xab + kspL = fac*xksp + anL = fac*pan + slL = fac*psil + fo2L = fac*pol*xMg**5 + fa2L = fac*pol*xFe**5 + h2oL = ph2o**2 + + non-ideality by symmetric formalism + W(q4L,abL) = 12 - 0.4*P + W(q4L,kspL) = -2 - 0.5*P + W(q4L,anL) = 5 + W(q4L,slL) = 12 + W(q4L,fo2L) = 12 - 0.4*P + W(q4L,fa2L) = 14 + W(q4L,h2oL) = 17 - 0.5*P + W(abL,kspL) = -6 + 3*P + W(abL,anL) = 0 + W(abL,slL) = 12 + W(abL,fo2L) = 10 + W(abL,fa2L) = 2 + W(abL,h2oL) = -1.5 - 0.3*P + W(kspL,anL) = 0 - 1*P + W(kspL,slL) = 12 + W(kspL,fo2L) = 12 + W(kspL,fa2L) = 12 + W(kspL,h2oL) = 9.5 - 0.3*P + W(anL,slL) = 0 + W(anL,fo2L) = 0 + W(anL,fa2L) = 0 + W(anL,h2oL) = 7.5 - 0.5*P + W(slL,fo2L) = 12 + W(slL,fa2L) = 12 + W(slL,h2oL) = 11 + W(fo2L,fa2L) = 18 + W(fo2L,h2oL) = 11 - 0.5*P + W(fa2L,h2oL) = 12 + + "make" end-members + q4L = 4 qL + slL = 8/5 silL - 23 (mod) + fo2L = 2 foL - 10 (mod) + fa2L = 2 faL - 9 - 1.3*P (mod) + +# + ================================================================= + ternary feldspar, 4TR model, with plagioclase-friendly + parameterisation. + + Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model + for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral + equilibrium calculations. Journal of Metamorphic Geology, 1-14. + Published online as DOI 10.1111/jmg.12639 + + E-m Formula Mixing sites + A TB* + Na Ca K Al Si + ab NaAlSi3O8 1 0 0 1 3 + san KAlSi3O8 0 0 1 1 3 + an CaAl2Si2O8 0 1 0 2 2 + *use 1/4 entropy of mixing from TB-sites + + ca -> xCaA + k -> xKA + ------------------------------------------------- +# + + starting guesses + ca(pl4tr) = 0.80000 range 0 <> 1 + k(pl4tr) = 0.030000 range 0 <> 1 + + labels (assign first label for which condition is true) + feldspar : fsp : true + + site fractions + xNaA = 1 - ca - k + xCaA = ca + xKA = k + xAlTB = 1/4 + 1/4*ca + xSiTB = 3/4 - 1/4*ca + + proportions + ab = 1 - k - ca + an = ca + san = k + + ideal mixing activities + ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) + an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) + san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) + + non-ideality by van laar + W(ab,an) = 14.6 - 0.00935*T - 0.04*P + W(ab,san) = 24.1 - 0.00957*T + 0.338*P + W(an,san) = 48.5 - 0.13*P + + v(ab) = 0.674 + v(an) = 0.55 + v(san) = 1 + +# + ================================================================= + ternary feldspar, 4TR model, with K-feldspar-friendly + parameterisation. + + Holland, TJB, Green, ECR & Powell, R (2021). A thermodynamic model + for feldspars in KAlSi3O8-NaAlSi3O8-CaAl2Si2O8 for mineral + equilibrium calculations. Journal of Metamorphic Geology, 1-14. + Published online as DOI 10.1111/jmg.12639 + + E-m Formula Mixing sites + A TB* + Na Ca K Al Si + ab NaAlSi3O8 1 0 0 1 3 + san KAlSi3O8 0 0 1 1 3 + an CaAl2Si2O8 0 1 0 2 2 + *use 1/4 entropy of mixing from TB-sites + + na -> xNaA + ca -> xCaA + ------------------------------------------------- +# + + starting guesses + na(k4tr) = 0.030000 range 0 <> 1 + ca(k4tr) = 0.80000 range 0 <> 1 + + labels (assign first label for which condition is true) + feldspar : fsp : true + + site fractions + xNaA = na + xCaA = ca + xKA = 1 - na - ca + xAlTB = 1/4 + 1/4*ca + xSiTB = 3/4 - 1/4*ca + + proportions + ab = na + an = ca + san = 1 - na - ca + + ideal mixing activities + ab = 1.7548*xNaA*xAlTB**(1/4)*xSiTB**(3/4) + an = 2*xCaA*xAlTB**(1/2)*xSiTB**(1/2) + san = 1.7548*xKA*xAlTB**(1/4)*xSiTB**(3/4) + + non-ideality by van laar + W(ab,an) = 14.6 - 0.00935*T - 0.04*P + W(ab,san) = 24.1 - 0.00957*T + 0.338*P + W(an,san) = 48.5 - 0.13*P + + v(ab) = 0.674 + v(an) = 0.55 + v(san) = 1 + +# + ================================================================= + ternary plagioclase (Cbar1 ASF): NCKAS + + REPLACED BY PL4TR + + Holland, TJB & Powell, R (2003) Activity-composition relations for phases in + petrological calculations: an asymmetric multicomponent formulation. Contributions + to Mineralogy and Petrology, 145, 492-501. + + E-m Formula Mixing site + K Na Ca + san KAlSi3O8 1 0 0 + abh NaAlSi3O8 0 1 0 + anC CaAl2Si2O8 0 0 1 + + ca -> xCa + k -> xK + -------------------------------------------------- +# + + starting guesses + ca(plc) = 0.20000 range 0 <> 1 + k(plc) = 0.030000 range 0 <> 1 + + labels (assign first label for which condition is true) + plagioclase : pl : true + + site fractions + x(K) = k + x(Na) = 1 - k - ca + x(Ca) = ca + + proportions + abh = 1 - k - ca + anC = ca + san = k + + ideal mixing activities + abh = x(Na) + anC = x(Ca) + san = x(K) + + non-ideality by van laar + W(abh,anC) = 3.1 + W(abh,san) = 25.1 - 0.0108*T + 0.338*P + W(anC,san) = 40 + + v(abh) = 0.643 + v(anC) = 1 + v(san) = 1 + + "make" end-members + anC = e-an + 7.03 - 0.00466*T (tran) + +# + ================================================================= + ternary ksp (Cbar1 ASF): NCKAS + + REPLACED BY K4TR + + Holland, TJB & Powell, R (2003) Activity-composition relations for phases in + petrological calculations: an asymmetric multicomponent formulation. Contributions + to Mineralogy and Petrology, 145, 492-501. + + coded by axe attack on 14 August 2013 + + E-m Formula Mixing site + K Na Ca + san KAlSi3O8 1 0 0 + abh NaAlSi3O8 0 1 0 + anC CaAl2Si2O8 0 0 1 + + na -> xNa + ca -> xCa + -------------------------------------------------- +# + + starting guesses + na(ksp) = 0.10000 range 0 <> 1 + ca(ksp) = 0.0040000 range 0 <> 1 + + labels (assign first label for which condition is true) + k-feldspar : ksp : true + + site fractions + xK = 1 - ca - na + xNa = na + xCa = ca + + proportions + san = 1 - ca - na + abh = na + anC = ca + + ideal mixing activities + san = xK + abh = xNa + anC = xCa + + non-ideality by van laar + W(san,abh) = 25.1 - 0.0108*T + 0.338*P + W(san,anC) = 40 + W(abh,anC) = 3.1 + + v(san) = 1 + v(abh) = 0.643 + v(anC) = 1 + + "make" end-members + anC = e-an + 7.03 - 0.00466*T (tran) + +# + =================================================================== + epidote: CFASHO + + Holland, TJB & Powell, R (2011). An improved and + extended internally consistent thermodynamic dataset + for phases of petrological interest, involving a + new equation of state for solids. + Journal of Metamorphic Geology, 29, 333-383. + + E-m Formula Mixing sites + M1 M3 + Al Fe3 Al Fe3 + cz Ca2Al3Si3O12(OH) 1 0 1 0 + ep Ca2FeAl2Si3O12(OH) 1 0 0 1 - ordered end-member + fep Ca2Fe2AlSi3O12(OH) 0 1 0 1 + + f -> (xFe3M1+xFe3M3)/2 + Q -> f - xFe3M1 - order variable + -------------------------------------------------- +# + + starting guesses + f(ep) = 0.10000 range 0 <> 1 + Q(ep) = 0.20000 range 0 <> 0.5 order variable + + labels (assign first label for which condition is true) + epidote : ep : true + + site fractions + xFeM1 = f - Q + xAlM1 = 1 - f + Q + xFeM3 = f + Q + xAlM3 = 1 - f - Q + + proportions + cz = 1 - f - Q + ep = 2Q + fep = f - Q + + ideal mixing activities + cz = xAlM1*xAlM3 + ep = xAlM1*xFeM3 + fep = xFeM1*xFeM3 + + non-ideality by symmetric formalism + W(cz,ep) = 1 + W(cz,fep) = 3 + W(ep,fep) = 1 + +# + ================================================================= + margarite: CNKFMASHO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + E-m Formula Mixing sites + A M2A M2B T1 + K Na Ca Mg Fe Al Al Fe3 Si Al + mut KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 + celt KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 + fcelt KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 + pat NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 + ma CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 + fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 + + x -> xFeM2A/(xFeM2A + xMgM2A) + y -> xAlM2A + f -> xFe3M2B + n -> xNaA + c -> xCaA + -------------------------------------------------- +# + + starting guesses + x(ma) = 0.60000 range 0 <> 1 + y(ma) = 0.96000 range 0 <> 1 + f(ma) = 0.0010000 range 0 <> 1 + n(ma) = 0.050000 range 0 <> 1 + c(ma) = 0.94000 range 0 <> 1 + + labels (assign first label for which condition is true) + margarite : ma : true + + site fractions + xKA = 1 - c - n + xNaA = n + xCaA = c + xMgM2A = 1 - x - y + x*y + xFeM2A = x + (-x)*y + xAlM2A = y + xAlM2B = 1 - f + xFe3M2B = f + xSiT1 = 1 - 1/2*c - 1/2*y + xAlT1 = 1/2*c + 1/2*y + + proportions + mut = -c - f - n + y + celt = 1 - x - y + x*y + fcelt = x + (-x)*y + pat = n + ma = c + fmu = f + + ideal mixing activities + mut = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1 + celt = xKA*xMgM2A*xAlM2B*xSiT1**2 + fcelt = xKA*xFeM2A*xAlM2B*xSiT1**2 + pat = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1 + ma = xCaA*xAlM2A*xAlM2B*xAlT1**2 + fmu = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1 + + non-ideality by van laar + W(mut,celt) = 0 + 0.2*P + W(mut,fcelt) = 0 + 0.2*P + W(mut,pat) = 10.12 + 0.0034*T + 0.353*P + W(mut,ma) = 34 + W(mut,fmu) = 0 + W(celt,fcelt) = 0 + W(celt,pat) = 45 + 0.25*P + W(celt,ma) = 50 + W(celt,fmu) = 0 + W(fcelt,pat) = 45 + 0.25*P + W(fcelt,ma) = 50 + W(fcelt,fmu) = 0 + W(pat,ma) = 18 + W(pat,fmu) = 30 + W(ma,fmu) = 35 + + v(mut) = 0.63 + v(celt) = 0.63 + v(fcelt) = 0.63 + v(pat) = 0.37 + v(ma) = 0.63 + v(fmu) = 0.63 + + "make" end-members + mut = mu + 1 (tran) + celt = cel + 5 (tran) + fcelt = fcel + 5 (tran) + pat = pa + 4 (tran) + fmu = mu - 1/2 gr + 1/2 andr + 25 (make) + +# + ================================================================= + muscovite: NCKFMASHO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + !!!! delG(tran) for mat end-member changed from 6.5 to 5.0 since publication !!!! + + + coded by axe attack on 14 August 2013 + + E-m Formula Mixing sites + A M2A M2B T1 + K Na Ca Mg Fe Al Al Fe3 Si Al + mu KAl3Si3O12(OH)2 1 0 0 0 0 1 1 0 1 1 + cel KMgAlSi4O10(OH)2 1 0 0 1 0 0 1 0 2 0 + fcel KFeAlSi4O10(OH)2 1 0 0 0 1 0 1 0 2 0 + pa NaAl3Si3O10(OH)2 0 1 0 0 0 1 1 0 1 1 + mat CaAl4Si2O10(OH)2 0 0 1 0 0 1 1 0 0 2 + fmu KAl2FeSi3O12(OH)2 1 0 0 0 0 1 0 1 1 1 + + x -> xFeM2A/(xFeM2A + xMgM2A) + y -> xAlM2A + f -> xFe3M2B + n -> xNaA + c -> xCaA + -------------------------------------------------- +# + + starting guesses + x(mu) = 0.25000 range 0 <> 1 + y(mu) = 0.60000 range 0 <> 1 + f(mu) = 0.17000 range 0 <> 1 + n(mu) = 0.060000 range 0 <> 1 + c(mu) = 0.0040000 range 0 <> 1 + + labels (assign first label for which condition is true) + muscovite : mu : true + + site fractions + xKA = 1 - c - n + xNaA = n + xCaA = c + xMgM2A = 1 - x - y + x*y + xFeM2A = x + (-x)*y + xAlM2A = y + xAlM2B = 1 - f + xFe3M2B = f + xSiT1 = 1 - 1/2*c - 1/2*y + xAlT1 = 1/2*c + 1/2*y + + proportions + mu = -c - f - n + y + cel = 1 - x - y + x*y + fcel = x + (-x)*y + pa = n + mat = c + fmu = f + + ideal mixing activities + mu = 4*xKA*xAlM2A*xAlM2B*xSiT1*xAlT1 + cel = xKA*xMgM2A*xAlM2B*xSiT1**2 + fcel = xKA*xFeM2A*xAlM2B*xSiT1**2 + pa = 4*xNaA*xAlM2A*xAlM2B*xSiT1*xAlT1 + mat = xCaA*xAlM2A*xAlM2B*xAlT1**2 + fmu = 4*xKA*xAlM2A*xFe3M2B*xSiT1*xAlT1 + + non-ideality by van laar + W(mu,cel) = 0 + 0.2*P + W(mu,fcel) = 0 + 0.2*P + W(mu,pa) = 10.12 + 0.0034*T + 0.353*P + W(mu,mat) = 35 + W(mu,fmu) = 0 + W(cel,fcel) = 0 + W(cel,pa) = 45 + 0.25*P + W(cel,mat) = 50 + W(cel,fmu) = 0 + W(fcel,pa) = 45 + 0.25*P + W(fcel,mat) = 50 + W(fcel,fmu) = 0 + W(pa,mat) = 15 + W(pa,fmu) = 30 + W(mat,fmu) = 35 + + v(mu) = 0.63 + v(cel) = 0.63 + v(fcel) = 0.63 + v(pa) = 0.37 + v(mat) = 0.63 + v(fmu) = 0.63 + + "make" end-members + mat = ma + 5 (tran) + fmu = 1/2 andr - 1/2 gr + mu + 25 (make) + +# + ==================================================================== + biotite: KFMMnASHTO + + Mn-free core model: + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + Addition of Mn: + White, RW, Powell, R & Johnson, TE (2014). The effect of Mn + on mineral stability in metapelites revisited: new a-x + relations for manganese-bearing minerals. + Journal of Metamorphic Geology, 32, 809-828. + + coded by axe attack on 05 March 2011 + + E-m Formula Mixing sites + M3 M12 T V + Mg Mn Fe Fe3 Ti Al Mg Mn Fe Si Al OH O + phl KMg3AlSi3O10(OH)2 1 0 0 0 0 0 2 0 0 1 1 2 0 + annm KFe3AlSi3O10(OH)2 0 0 1 0 0 0 0 0 2 1 1 2 0 + obi KMg2Fe1AlSi3O10(OH)2 0 0 1 0 0 0 2 0 0 1 1 2 0 - ordered intermediate + east KMg2Al3Si2O10(OH)2 0 0 0 0 0 1 2 0 0 0 2 2 0 + tbi KMg2AlSi3TiO12 0 0 0 0 1 0 2 0 0 1 1 0 2 + fbi KMg2Al2FeSi2O10(OH)2 0 0 0 1 0 0 2 0 0 0 2 2 0 + mmbi KMn3AlSi3O10(OH)2 0 1 0 0 0 0 0 2 0 1 1 2 0 + + x -> (2 xFeM12 + xFeM3)/(2 xFeM12 + xFeM3 + 2 xMgM12 + xMgM3) + m -> xMnM3 = xMnM12 (equidistribution) + y -> xAlM3 + f -> xFe3M3 + t -> xTiM3 + Q -> 3 (x - xFeM12) - order variable + ------------------------------------------------- +# + + starting guesses + x(bi) = 0.35000 range 0 <> 1 + m(bi) = 0.030000 range 0 <> 1 + y(bi) = 0.25000 range 0 <> 1 + f(bi) = 0.040000 range 0 <> 1 + t(bi) = 0.17000 range 0 <> 1 + Q(bi) = 0.25000 range 0 <> 1 + + labels (assign first label for which condition is true) + biotite : bi : true + + site fractions + xMgM3 = 1 - f - m - t - x - y - 2/3*Q + f*x + 3m*x + t*x + x*y + xMnM3 = m + xFeM3 = x + 2/3*Q + (-f)*x + (-3m)*x + (-t)*x + (-x)*y + xFe3M3 = f + xTiM3 = t + xAlM3 = y + xMgM12 = 1 + 1/3*Q - m - x + xMnM12 = m + xFeM12 = -1/3*Q + x + xSiT = 1/2 - 1/2*f - 1/2*y + xAlT = 1/2 + 1/2*f + 1/2*y + xOHV = 1 - t + + proportions + phl = 1 - f - m - t - x - y - 2/3*Q + f*x + 3m*x + t*x + x*y + annm = -1/3*Q + x + obi = Q + (-f)*x + (-3m)*x + (-t)*x + (-x)*y + east = y + tbi = t + fbi = f + mmbi = m + + ideal mixing activities + phl = 4*xMgM3*xMgM12**2*xSiT*xAlT*xOHV**2 + annm = 4*xFeM3*xFeM12**2*xSiT*xAlT*xOHV**2 + obi = 4*xFeM3*xMgM12**2*xSiT*xAlT*xOHV**2 + east = xAlM3*xMgM12**2*xAlT**2*xOHV**2 + tbi = 4*xTiM3*xMgM12**2*xSiT*xAlT*xTiM3**2 + fbi = xFe3M3*xMgM12**2*xAlT**2*xOHV**2 + mmbi = 4*xMnM3*xMnM12**2*xSiT*xAlT*xOHV**2 + + non-ideality by symmetric formalism + W(phl,annm) = 12 + W(phl,obi) = 4 + W(phl,east) = 10 + W(phl,tbi) = 30 + W(phl,fbi) = 8 + W(phl,mmbi) = 9 + W(annm,obi) = 8 + W(annm,east) = 15 + W(annm,tbi) = 32 + W(annm,fbi) = 13.6 + W(annm,mmbi) = 6.3 + W(obi,east) = 7 + W(obi,tbi) = 24 + W(obi,fbi) = 5.6 + W(obi,mmbi) = 8.1 + W(east,tbi) = 40 + W(east,fbi) = 1 + W(east,mmbi) = 13 + W(tbi,fbi) = 40 + W(tbi,mmbi) = 30 + W(fbi,mmbi) = 11.6 + + "make" end-members + annm = ann - 3 (mod) + obi = 1/3 ann + 2/3 phl - 3 (od) + tbi = phl - br + ru + 55 (make) + fbi = east - 1/2 gr + 1/2 andr - 3 (make) + mmbi = mnbi - 7.89 (rcal) + +# + ================================================================= + orthopyroxene: CFMMnASO + + Mn-free core model: + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + Addition of Mn: + White, RW, Powell, R & Johnson, TE (2014). The effect of Mn + on mineral stability in metapelites revisited: new a-x + relations for manganese-bearing minerals. + Journal of Metamorphic Geology, 32, 809-828. + + coded by axe attack on 07 March 2011 (W from 15-4-11) + + E-m Formula Mixing sites + M1 M2 T* + Mg Fe Mn Fe3 Al Mg Fe Mn Ca Si Al + en Mg2Si2O6 1 0 0 0 0 1 0 0 0 2 0 + fs Fe2Si2O6 0 1 0 0 0 0 1 0 0 2 0 + fm MgFeSi2O6 1 0 0 0 0 0 1 0 0 2 0 - ordered intermediate + mgts MgAl2SiO6 0 0 0 0 1 1 0 0 0 1 1 + fopx MgFe2SiO6 0 0 0 1 0 1 0 0 0 1 1 + mnopx Mn2Si2O6 0 0 1 0 0 0 0 1 0 2 0 + odi CaMgSi2O6 1 0 0 0 0 0 0 0 1 2 0 + *use 1/4 entropy of mixing from T-site + + x -> (xFeM1 + xFeM2)/(xFeM1 + xFeM2 + xMgM1 + xMgM2) + m -> xMnM1 + y -> xAlM1 + f -> xFe3M1 + c -> xCaM2 + Q -> 2 xFeM2/(xFeM2 + xMgM2) - 2 x - order variable + ------------------------------------------------- +# + + starting guesses + x(opx) = 0.30000 range 0 <> 1 + m(opx) = 0.020000 range 0 <> 1 + y(opx) = 0.10000 range 0 <> 1 + f(opx) = 0.030000 range 0 <> 1 + c(opx) = 0.050000 range 0 <> 1 + Q(opx) = 0.40000 range 0 <> 1 + + labels (assign first label for which condition is true) + orthopyroxene : opx : true + + site fractions + xMgM1 = 1 + 1/2*Q - f - m - x - y + (-1/2*c)*Q + (-1/2*m)*Q + f*x + m*x + x*y + xFeM1 = -1/2*Q + x + 1/2*c*Q + 1/2*m*Q + (-f)*x + (-m)*x + (-x)*y + xMnM1 = m + xFe3M1 = f + xAlM1 = y + xMgM2 = 1 - 1/2*Q - c - m - x + 1/2*c*Q + 1/2*m*Q + c*x + m*x + xFeM2 = 1/2*Q + x + (-1/2*c)*Q + (-1/2*m)*Q + (-c)*x + (-m)*x + xCaM2 = c + xSiT = 1 - 1/2*f - 1/2*y + xAlT = 1/2*f + 1/2*y + + proportions + en = 1 - 1/2*Q - c - f - m - x - y + 1/2*c*Q + 1/2*m*Q + c*x + m*x + fs = -1/2*Q + x + 1/2*c*Q + 1/2*m*Q + (-f)*x + (-m)*x + (-x)*y + fm = Q + (-c)*Q + (-m)*Q + (-c)*x + f*x + x*y + mgts = y + fopx = f + mnopx = m + odi = c + + ideal mixing activities + en = xMgM1*xMgM2*xSiT**(1/2) + fs = xFeM1*xFeM2*xSiT**(1/2) + fm = xMgM1*xFeM2*xSiT**(1/2) + mgts = 1.4142*xAlM1*xMgM2*xSiT**(1/4)*xAlT**(1/4) + fopx = 1.4142*xFe3M1*xMgM2*xSiT**(1/4)*xAlT**(1/4) + mnopx = xMnM1*xMnM1*xSiT**(1/2) + odi = xMgM1*xCaM2*xSiT**(1/2) + + non-ideality by van laar + W(en,fs) = 7 + W(en,fm) = 4 + W(en,mgts) = 13 - 0.15*P + W(en,fopx) = 11 - 0.15*P + W(en,mnopx) = 5 + W(en,odi) = 32.2 + 0.12*P + W(fs,fm) = 4 + W(fs,mgts) = 13 - 0.15*P + W(fs,fopx) = 11.6 - 0.15*P + W(fs,mnopx) = 4.2 + W(fs,odi) = 25.54 + 0.084*P + W(fm,mgts) = 17 - 0.15*P + W(fm,fopx) = 15 - 0.15*P + W(fm,mnopx) = 5.1 + W(fm,odi) = 22.54 + 0.084*P + W(mgts,fopx) = 1 + W(mgts,mnopx) = 12 - 0.15*P + W(mgts,odi) = 75.4 - 0.94*P + W(fopx,mnopx) = 10.6 - 0.15*P + W(fopx,odi) = 73.4 - 0.94*P + W(mnopx,odi) = 24.54 + 0.084*P + + v(en) = 1 + v(fs) = 1 + v(fm) = 1 + v(mgts) = 1 + v(fopx) = 1 + v(mnopx) = 1 + v(odi) = 1.2 + + "make" end-members + fm = 1/2 en + 1/2 fs - 6.6 (od) + fopx = mgts - 1/2 gr + 1/2 andr + 2 (make) + mnopx = 2 pxmn + 6.68 (rcal) + odi = di - 0.1 + 0.000211*T + 0.005*P (tran) + +# + ================================================================= + sapphirine: FMASO + + Wheller, CJ & Powell, R (2014). A new thermodynamic model for + sapphirine: calculated phase equilibria in K2O-FeO-MgO-Al2O3- + SiO2-H2O-TiO2-Fe2O3. Journal of Metamorphic Geology, 32, 287-299. + + coded by axe attack on 14 August 2013 + + E-m Formula Mixing sites + M3 M456 T + Mg Fe Fe3 Al Mg Fe Si Al + spr4 Mg4Al8Si2O20 1 0 0 0 3 0 1 0 + spr5 Mg3Al10SiO20 0 0 0 1 3 0 0 1 + fspm Fe4Al8Si2O20 0 1 0 0 0 3 1 0 + spro Fe3MgAl8Si2O20 1 0 0 0 0 3 1 0 - ordered intermediate + ospr Mg3FeAl9SiO20 0 0 1 0 3 0 0 1 + + x -> (xFeM3 + 3 xFeM456)/(xFeM3 + 3 xFeM456 + xMgM3 + 3 xMgM456) + y -> xAlM3 + f -> xFe3M3 + Q -> 4 (-x + xFeM456) - order variable + ------------------------------------------------- +# + + starting guesses + x(sa) = 0.10000 range 0 <> 1 + y(sa) = 0.30000 range 0 <> 1 + f(sa) = 0.050000 range 0 <> 1 + Q(sa) = 0.050000 range -1 <> 1 + + labels (assign first label for which condition is true) + sapphirine : sa : true + + site fractions + xMgM3 = 1 - f - x - y + 3/4*Q + f*x + x*y + xFeM3 = x - 3/4*Q + (-f)*x + (-x)*y + xFe3M3 = f + xAlM3 = y + xMgM456 = 1 - 1/4*Q - x + xFeM456 = 1/4*Q + x + xSiT = 1 - f - y + xAlT = f + y + + proportions + spr4 = 1 - 1/4*Q - f - x - y + spr5 = y + fspm = x - 3/4*Q + (-f)*x + (-x)*y + spro = Q + f*x + x*y + ospr = f + + ideal mixing activities + spr4 = xMgM3*xMgM456**3*xSiT + spr5 = xAlM3*xMgM456**3*xAlT + fspm = xFeM3*xFeM456**3*xSiT + spro = xMgM3*xFeM456**3*xSiT + ospr = xFe3M3*xMgM456**3*xAlT + + non-ideality by symmetric formalism + W(spr4,spr5) = 10 - 0.02*P + W(spr4,fspm) = 16 + W(spr4,spro) = 12 + W(spr4,ospr) = 8 - 0.02*P + W(spr5,fspm) = 19 - 0.02*P + W(spr5,spro) = 22 - 0.02*P + W(spr5,ospr) = 1 + W(fspm,spro) = 4 + W(fspm,ospr) = 17.6 - 0.02*P + W(spro,ospr) = 20 - 0.02*P + + "make" end-members + fspm = fspr - 2 (mod) + spro = 3/4 fspr + 1/4 spr4 - 3.5 (od) + ospr = 1/2 andr - 1/2 gr + spr5 - 16 (make) + +# + ================================================================= + Cordierite: MnFMASH + + Mn-free core model: + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + Addition of Mn: + White, RW, Powell, R & Johnson, TE (2014). The effect of Mn + on mineral stability in metapelites revisited: new a-x + relations for manganese-bearing minerals. + Journal of Metamorphic Geology, 32, 809-828. + + coded by axe attack on 11 October 2011 + + E-m Formula Mixing sites + X H + Fe Mg Mn H2O v + crd Mg2Al4Si5O18 0 2 0 0 1 + fcrd Fe2Al4Si5O18 2 0 0 0 1 + hcrd Mg2Al4Si5O17(OH)2 0 2 0 1 0 + mncd Mg2Al4Si5O18 0 0 2 0 1 + + x -> xFeX/(xFeX + xMgX) + m -> xMnX + h -> xH2OH + ------------------------------------------------- +# + + starting guesses + x(cd) = 0.30000 range 0 <> 1 + m(cd) = 0.020000 range 0 <> 1 + h(cd) = 0.70000 range 0 <> 1 + + labels (assign first label for which condition is true) + cordierite : cd : true + + site fractions + xFeX = x + (-m)*x + xMgX = 1 - m - x + m*x + xMnX = m + xH2OH = h + xvH = 1 - h + + proportions + crd = 1 - h - m - x + m*x + fcrd = x + (-m)*x + hcrd = h + mncd = m + + ideal mixing activities + crd = xMgX**2*xvH + fcrd = xFeX**2*xvH + hcrd = xMgX**2*xH2OH + mncd = xMnX**2*xvH + + non-ideality by symmetric formalism + W(crd,fcrd) = 8 + W(crd,hcrd) = 0 + W(crd,mncd) = 6 + W(fcrd,hcrd) = 9 + W(fcrd,mncd) = 4 + W(hcrd,mncd) = 6 + + "make" end-members + mncd = e-mncrd - 4.21 (rcal) + +# + ================================================================= + staurolite: FMMnASHTO + + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + coded by axe attack on 13 July 2011 + + + E-m Formula Mixing sites + X Y + Mg Fe Mn Al Fe3 Ti v + mstm Mg4Al18Si7.5O44(OH)4 4 0 0 2 0 0 0 + fst Fe4Al18Si7.5O44(OH)4 0 4 0 2 0 0 0 + mnstm Mn4Al18Si7.5O44(OH)4 0 0 4 2 0 0 0 + msto Mg4Fe2Al16Si7.5O44(OH)4 4 0 0 0 2 0 0 + mstt Mg4Ti1.5Al16Si7.5O44(OH)4 4 0 0 0 0 3/2 1/2 + + x -> xFeX/(xFeX + xMgX) + m -> xMnX + f -> xFe3Y + t -> xTiY + ------------------------------------------------- +# + + starting guesses + x(st) = 0.88000 range 0 <> 1 + m(st) = 0.020000 range 0 <> 1 + f(st) = 0.050000 range 0 <> 1 + t(st) = 0.040000 range 0 <> 1 + + labels (assign first label for which condition is true) + staurolite : st : true + + site fractions + xMgX = 1 - m - x + m*x + xFeX = x + (-m)*x + xMnX = m + xAlY = 1 - f - 4/3*t + xFe3Y = f + xTiY = t + xvY = 1/3*t + + proportions + mstm = 1 - f - m - x - 4/3*t + m*x + fst = x + (-m)*x + mnstm = m + msto = f + mstt = 4/3*t + + ideal mixing activities + mstm = xMgX**4*xAlY**2 + fst = xFeX**4*xAlY**2 + mnstm = xMnX**4*xAlY**2 + msto = xMgX**4*xFe3Y**2 + mstt = 3.0792*xMgX**4*xTiY**(3/2)*xvY**(1/2) + + non-ideality by symmetric formalism + W(mstm,fst) = 16 + W(mstm,mnstm) = 12 + W(mstm,msto) = 2 + W(mstm,mstt) = 20 + W(fst,mnstm) = 8 + W(fst,msto) = 18 + W(fst,mstt) = 36 + W(mnstm,msto) = 14 + W(mnstm,mstt) = 32 + W(msto,mstt) = 30 + + "make" end-members + mstm = mst - 8 (tran) + mnstm = mnst - 0.19 (rcal) + msto = mst - gr + andr + 9 (make) + mstt = mst - cor + 3/2 ru + 13 (make) + +# + ================================================================= + chlorite: FMMnASHO + + Mn-free core model: + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + Addition of Mn: + White, RW, Powell, R & Johnson, TE (2014). The effect of Mn + on mineral stability in metapelites revisited: new a-x + relations for manganese-bearing minerals. + Journal of Metamorphic Geology, 32, 809-828. + + + coded by axe attack on 08 March 2011 + + E-m Formula Mixing sites + M1 M23 M4 T2 + Mg Mn Fe Al Mg Mn Fe Mg Fe Fe3 Al Si Al + clin Mg5Al2Si3O10(OH)8 1 0 0 0 4 0 0 0 0 0 1 1 1 + afchl Mg6Si4O10(OH)8 1 0 0 0 4 0 0 1 0 0 0 2 0 + ames Mg4Al4Si2O10(OH)8 0 0 0 1 4 0 0 0 0 0 1 0 2 + daph Fe5Al2Si3O10(OH)8 0 0 1 0 0 0 4 0 0 0 1 1 1 + ochl1 Fe5MgSi4O10(OH)8 1 0 0 0 0 0 4 0 1 0 0 2 0 - ordered intermediate + ochl4 FeMg5Si4O10(OH)8 0 0 1 0 4 0 0 1 0 0 0 2 0 - ordered intermediate + f3clin Mg5AlFeSi3O10(OH)8 1 0 0 0 4 0 0 0 0 1 0 1 1 + mmchl Mn5Al2Si3O10(OH)8 0 1 0 0 0 4 0 0 0 0 1 1 1 + + x -> (xFeM1 + 4 xFeM23 + xFeM4)/(xFeM1 + 4 xFeM23 + xFeM4 + xMgM1 + 4 xMgM23 + xMgM4) + y -> (xAlM1 + xAlM4)/2 + f -> xFe3M4 + m -> xMnM23 + QAl -> (xAlM4 - xAlM1)/2 - order variable + Q1 -> x - xFeM1/(xFeM1 + xMgM1) - order variable + Q4 -> x - xFeM4/(xFeM4 + xMgM4) - order variable + ------------------------------------------------- +# + + starting guesses + x(chl) = 0.30000 range 0 <> 1 + y(chl) = 0.55000 range 0 <> 1 + f(chl) = 0.050000 range 0 <> 1 + m(chl) = 0.030000 range 0 <> 1 + QAl(chl) = 0.42000 range -1 <> 1 + Q1(chl) = -0.18000 range -1 <> 1 + Q4(chl) = -0.26000 range -1 <> 1 + + labels (assign first label for which condition is true) + chlorite : chl : true + + site fractions + xMgM1 = 1 - m + Q1 + QAl - x - y + (-m)*Q1 + Q1*QAl + m*x + (-QAl)*x + (-Q1)*y + x*y + xMnM1 = m + xFeM1 = -Q1 + x + m*Q1 + (-Q1)*QAl + (-m)*x + QAl*x + Q1*y + (-x)*y + xAlM1 = -QAl + y + xMgM23 = 1 - 1/4*Q1 - 1/4*Q4 - m - x + 1/4*m*Q1 + 1/4*f*Q4 + (-1/4*Q1)*QAl + 1/4*Q4*QAl + m*x + 1/4*Q1*y + 1/4*Q4*y + xFeM23 = 1/4*Q1 + 1/4*Q4 + x + (-1/4*m)*Q1 + (-1/4*f)*Q4 + 1/4*Q1*QAl + (-1/4*Q4)*QAl + (-m)*x + (-1/4*Q1)*y + (-1/4*Q4)*y + xMgM4 = 1 - f + Q4 - QAl - x - y + (-f)*Q4 + (-Q4)*QAl + f*x + QAl*x + (-Q4)*y + x*y + xFeM4 = -Q4 + x + f*Q4 + Q4*QAl + (-f)*x + (-QAl)*x + Q4*y + (-x)*y + xFe3M4 = f + xAlM4 = QAl + y + xSiT2 = 1 - 1/2*f - y + xAlT2 = 1/2*f + y + + proportions + clin = -1/4*Q1 - m + 2QAl - 5/4*Q4 + 1/4*m*Q1 + 5/4*f*Q4 + (-1/4*Q1)*QAl + 5/4*Q4*QAl + (-f)*x + m*x + (-QAl)*x + 1/4*Q1*y + 5/4*Q4*y + (-x)*y + afchl = 1 - f - QAl - y - 2x + 5/4*Q1 + 9/4*Q4 + (-5/4*m)*Q1 + (-9/4*f)*Q4 + 5/4*Q1*QAl + (-9/4*Q4)*QAl + 2f*x + QAl*x + (-5/4*Q1)*y + (-9/4*Q4)*y + 3x*y + ames = -QAl + y + daph = 1/4*Q1 + 5/4*Q4 + (-1/4*m)*Q1 + (-5/4*f)*Q4 + 1/4*Q1*QAl + (-5/4*Q4)*QAl + f*x + (-m)*x + QAl*x + (-1/4*Q1)*y + (-5/4*Q4)*y + x*y + ochl1 = -Q4 + x + f*Q4 + Q4*QAl + (-f)*x + (-QAl)*x + Q4*y + (-x)*y + ochl4 = x - 5/4*Q1 - 5/4*Q4 + 5/4*m*Q1 + 5/4*f*Q4 + (-5/4*Q1)*QAl + 5/4*Q4*QAl + (-f)*x + 5/4*Q1*y + 5/4*Q4*y + (-2x)*y + f3clin = f + mmchl = m + + ideal mixing activities + clin = 4*xMgM1*xMgM23**4*xAlM4*xSiT2*xAlT2 + afchl = xMgM1*xMgM23**4*xMgM4*xSiT2**2 + ames = xAlM1*xMgM23**4*xAlM4*xAlT2**2 + daph = 4*xFeM1*xFeM23**4*xAlM4*xSiT2*xAlT2 + ochl1 = xMgM1*xFeM23**4*xFeM4*xSiT2**2 + ochl4 = xFeM1*xMgM23**4*xMgM4*xSiT2**2 + f3clin = 4*xMgM1*xMgM23**4*xFe3M4*xSiT2*xAlT2 + mmchl = 4*xMnM1*xMnM1**4*xAlM4*xSiT2*xAlT2 + + non-ideality by symmetric formalism + W(clin,afchl) = 17 + W(clin,ames) = 17 + W(clin,daph) = 20 + W(clin,ochl1) = 30 + W(clin,ochl4) = 21 + W(clin,f3clin) = 2 + W(clin,mmchl) = 6 + W(afchl,ames) = 16 + W(afchl,daph) = 37 + W(afchl,ochl1) = 20 + W(afchl,ochl4) = 4 + W(afchl,f3clin) = 15 + W(afchl,mmchl) = 23 + W(ames,daph) = 30 + W(ames,ochl1) = 29 + W(ames,ochl4) = 13 + W(ames,f3clin) = 19 + W(ames,mmchl) = 17 + W(daph,ochl1) = 18 + W(daph,ochl4) = 33 + W(daph,f3clin) = 22 + W(daph,mmchl) = 4 + W(ochl1,ochl4) = 24 + W(ochl1,f3clin) = 28.6 + W(ochl1,mmchl) = 19 + W(ochl4,f3clin) = 19 + W(ochl4,mmchl) = 22 + W(f3clin,mmchl) = 8 + + "make" end-members + ochl1 = afchl - clin + daph + 3 (od) + ochl4 = afchl - 1/5 clin + 1/5 daph + 2.4 (od) + f3clin = clin - 1/2 gr + 1/2 andr + 2 (make) + mmchl = mnchl - 5.67 (rcal) + +# + ================================================================= + Chloritoid: FMMnASHO + + Mn-free core model: + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + Addition of Mn: + White, RW, Powell, R & Johnson, TE (2014). The effect of Mn + on mineral stability in metapelites revisited: new a-x + relations for manganese-bearing minerals. + Journal of Metamorphic Geology, 32, 809-828. + + + coded by axe attack on 09 July 2011 + + E-m Formula Mixing sites + M1A M1B + Al Fe3 Fe Mg Mn + mctd MgAl2SiO5(OH)2 1/2 0 0 1 0 + fctd FeAl2SiO5(OH)2 1/2 0 1 0 0 + mnct MnAl2SiO5(OH)2 1/2 0 0 0 1 + ctdo MgFe0.5Al1.5SiO5(OH)2 0 1/2 0 1 0 + + x -> xFeM1B/(xFeM1B + xMgM1B) + m -> xMnM1B + f -> xFe3M1A + ------------------------------------------------- +# + + starting guesses + x(ctd) = 0.88000 range 0 <> 1 + m(ctd) = 0.010000 range 0 <> 1 + f(ctd) = 0.020000 range 0 <> 1 + + labels (assign first label for which condition is true) + chloritoid : ctd : true + + site fractions + xAlM1A = 1 - f + xFe3M1A = f + xFeM1B = x + (-m)*x + xMgM1B = 1 - m - x + m*x + xMnM1B = m + + proportions + mctd = 1 - f - m - x + m*x + fctd = x + (-m)*x + mnct = m + ctdo = f + + ideal mixing activities + mctd = xAlM1A**(1/2)*xMgM1B + fctd = xAlM1A**(1/2)*xFeM1B + mnct = xAlM1A**(1/2)*xMnM1B + ctdo = xFe3M1A**(1/2)*xMgM1B + + non-ideality by symmetric formalism + W(mctd,fctd) = 4 + W(mctd,mnct) = 3 + W(mctd,ctdo) = 1 + W(fctd,mnct) = 3 + W(fctd,ctdo) = 5 + W(mnct,ctdo) = 4 + + "make" end-members + mnct = mnctd + 0.66 (rcal) + ctdo = mctd + 1/4 andr - 1/4 gr + 13.5 (make) + +# + ==================================================================== + Spinel: FMATO + + White, RW, Powell, R & Clarke, GL (2002) The interpretation of reaction textures + in Fe-rich metapelitic granulites of the Musgrave Block, central Australia: + constraints from mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3- + SiO2-H2O-TiO2-Fe2O3. Journal of Metamorphic Geology, 20, 41-55. + + E-m Formula "Mixing sites" (not true sites) + M1 M2 + Mg Fe Al Fe3 Ti + herc FeAl2O4 0 1 2 0 0 + sp MgAl2O4 1 0 2 0 0 + mt Fe3O4 0 1 0 2 0 + usp Fe2TiO4 0 1 0 0 1 + + x -> xFe2M1/(xMgM1 + xFe2M1) + y -> xAlM2/(xAlM2 + xFe3M2 + 2 xTiM2) + z -> 2 xTiM2/(xAlM2 + xFe3M2 + 2 xTiM2) + -------------------------------------------------- +# + + starting guesses + x(sp) = 0.90000 range 0 <> 1 + y(sp) = 0.95000 range 0 <> 1 + z(sp) = 0.010000 range 0 <> 1 + + labels (assign first label for which condition is true) + spinel : sp : true + + site fractions + x(Al) = y + x(Fe3) = 1 - y - z + x(Ti) = z + x(Mg) = 1 - x + x(Fe2) = x + + proportions + herc = y + (-1 + x)*(1 + z) + sp = (1 - x)*(1 + z) + mt = 1 - y - z + usp = z + + ideal mixing activities + herc = x(Al)*x(Fe2) + sp = x(Al)*x(Mg) + mt = x(Fe3)*x(Fe2) + usp = x(Ti)*x(Fe2) + + non-ideality by symmetric formalism + W(herc,sp) = 0 + W(herc,mt) = 18.5 + W(herc,usp) = 27 + W(sp,mt) = 40 + W(sp,usp) = 30 + W(mt,usp) = 0 + +# + ================================================================= + Ilmenite: FMMnTO + + Mn-free core model: + White, RW, Powell, R, Holland, TJB, Johnson, TE & + Green, ECR (2014). New mineral activity-composition relations + for thermodynamic calculations in metapelitic systems. + Journal of Metamorphic Geology, 32, 261-286. + + Addition of Mn: + White, RW, Powell, R & Johnson, TE (2014). The effect of Mn + on mineral stability in metapelites revisited: new a-x + relations for manganese-bearing minerals. + Journal of Metamorphic Geology, 32, 809-828. + + + This model may give implausibly high Mg contents, in which + case the older, Mg,Mn-free model ilm would be preferable. + + coded by axe attack on 08 March 2011 + + E-m Formula Mixing sites + A B + Fe Ti Mg Mn Fe3 Fe Ti Fe3 + oilm FeTiO3 1 0 0 0 0 0 1 0 - ordered ilm + dilm FeTiO3 1/2 1/2 0 0 0 1/2 1/2 0 - disordered ilm + dhem Fe2O3 0 0 0 0 1 0 0 1 - disordered hem + geik MgTiO3 0 0 1 0 0 0 1 0 + pnt MnTiO3 0 0 0 1 0 0 1 0 + + i -> 1 - xFe3A + g -> xMgA + m -> xMnA + Q -> xFeA - xFeB - order variable + ------------------------------------------------- +# + + starting guesses + i(ilmm) = 0.90000 range 0 <> 1 + g(ilmm) = 0.020000 range 0 <> 1 + m(ilmm) = 0.020000 range 0 <> 1 + Q(ilmm) = 0.85000 range -1 <> 1 + + labels (assign first label for which condition is true) + ilmenite : ilm : true + + site fractions + xFeA = -1/2*g + 1/2*i - 1/2*m + 1/2*Q + xTiA = -1/2*g + 1/2*i - 1/2*m - 1/2*Q + xMgA = g + xMnA = m + xFe3A = 1 - i + xFeB = -1/2*g + 1/2*i - 1/2*m - 1/2*Q + xTiB = 1/2*g + 1/2*i + 1/2*m + 1/2*Q + + proportions + oilm = Q + dilm = -g + i - m - Q + dhem = 1 - i + geik = g + pnt = m + + ideal mixing activities + oilm = xFeA*xTiB + dilm = 4*xFeA**(1/2)*xTiA**(1/2)*xFeB**(1/2)*xTiB**(1/2) + dhem = xFe3A*xFe3A + geik = xMgA*xTiB + pnt = xMnA*xTiB + + non-ideality by symmetric formalism + W(oilm,dilm) = 15.6 + W(oilm,dhem) = 26.6 + W(oilm,geik) = 4 + W(oilm,pnt) = 2 + W(dilm,dhem) = 11 + W(dilm,geik) = 4 + W(dilm,pnt) = 2 + W(dhem,geik) = 36 + W(dhem,pnt) = 25 + W(geik,pnt) = 4 + + "make" end-members + oilm = d-ilm - 13.6075 + 0.009426*T (od) + dilm = d-ilm + 1.9928 - 0.0021*T (od) + dhem = d-hem + +# + ================================================================= + Ilmenite: FTO + + White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and + Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: + mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. + Journal of Metamorphic Geology, 18, 497-511. + + E-m Formula Mixing sites + A B +Fe2 Ti Fe3 Fe2 Ti Fe3 + oilm FeTiO3 1 0 0 0 1 0 - ordered ilm + dilm FeTiO3 1/2 1/2 0 1/2 1/2 0 - disordered ilm + dhem Fe2O3 0 0 1 0 0 1 - disordered hem + + x(ilm) = 1 - xFe3A + Q(ilm) = x(Fe2,A) - x(Fe2,B) - order variable + NOTE: Q(ilm) must have a range of -x to +x + -------------------------------------------------- +# + + starting guesses + x(ilm) = 0.80000 range 0 <> 1 + Q(ilm) = 0.55000 range -0.99 <> 0.99 + + labels (assign first label for which condition is true) + ilmenite : ilm : true + + site fractions + xFe2A = 1/2*x + 1/2*Q + xTiA = 1/2*x - 1/2*Q + xFe3A = 1 - x + xFe2B = 1/2*x - 1/2*Q + xTiB = 1/2*x + 1/2*Q + xFe3B = 1 - x + + proportions + oilm = Q + dilm = x - Q + dhem = 1 - x + + ideal mixing activities + oilm = xFe2A*xTiB + dilm = 4*xFe2A**(1/2)*xTiA**(1/2)*xFe2B**(1/2)*xTiB**(1/2) + dhem = xFe3A*xFe3B + + non-ideality by symmetric formalism + W(oilm,dilm) = 15.6 + W(oilm,dhem) = 26.6 + W(dilm,dhem) = 11 + + "make" end-members + oilm = d-ilm - 13.6075 + 0.009426*T (od) + dilm = d-ilm + 1.9928 - 0.0021*T (od) + dhem = d-hem + +# + ============================================================= + Magnetite: FTO + + Alternative magnetite: use for SUBSOLIDUS equilibria only! + (greenschist->amphibolite grade) + + White, RW, Powell, R, Holland, TJB & Worley, BA (2000) The effect of TiO2 and + Fe2O3 on metapelitic assemblages at greenschist and amphibolite facies conditions: + mineral equilibria calculations in the system K2O-FeO-MgO-Al2O3-SiO2-H2O-TiO2-Fe2O3. + Journal of Metamorphic Geology, 18, 497-511. + + E-m Formula Mixing sites + T M + Fe Fe3 Fe Fe3 Ti + imt Fe3O4 0 1 1 1 0 + dmt Fe3O4 1/3 2/3 2/3 4/3 0 + usp Fe2TiO4 1 0 1 0 1 + + x -> 1 - 2 xTiM + Q -> xFe3T ONeils inversion parameter + ============================================================= +# + + starting guesses + x(mt1) = 0.97040 range 0 <> 1 + Q(mt1) = 0.74720 range 0 <> 1 + + labels (assign first label for which condition is true) + magnetite : mt : true + + site fractions + xTiM = 1/2 - 1/2*x + xFe3M = x - 1/2*Q + xFeM = 1/2 - 1/2*x + 1/2*Q + xFe3T = Q + xFeT = 1 - Q + + proportions + imt = -2x + 3Q + dmt = 3x - 3Q + usp = 1 - x + + ideal mixing activities + imt = 4*xFe3M*xFeM*xFe3T + dmt = 27/4*xFe3M**(4/3)*xFeM**(2/3)*xFe3T**(2/3)*xFeT**(1/3) + usp = 4*xTiM*xFeM*xFeT + + non-ideality by symmetric formalism + W(imt,dmt) = 2.4 + W(imt,usp) = 1 + W(dmt,usp) = -5 + + "make" end-members + imt = d-mt - 1.8595 + 0.003166*T (od) + dmt = d-mt + 1.3305 - 0.001184*T (od) \ No newline at end of file diff --git a/ref_database/TC_ref_database/tc-ds62.txt b/ref_database/TC_ref_database/tc-ds62.txt new file mode 100755 index 00000000..592a0a68 --- /dev/null +++ b/ref_database/TC_ref_database/tc-ds62.txt @@ -0,0 +1,1024 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0.0000 0.000090300 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.0540 + KCl 1 9 1.0000 13 1.0000 0 + -400.03 0.18481 4.4090 + 0.0000 0.000054300 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 -0.0380 + NaCl 1 8 1.0000 13 1.0000 0 + -399.88 0.12609 2.2260 + 0.0000 0.000191300 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 -0.0020 + CaCl2 1 7 1.0000 13 2.0000 0 + -877.06 0.04600 3.2600 + 0.0000 0.000136900 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.0343 + CaCl+ 1 7 1.0000 13 1.0000 14 -1.0000 0 + -701.28 0.02736 0.5740 + 0.0000 -0.000069000 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.0400 + MgCl2 1 5 1.0000 13 2.0000 0 + -796.08 -0.02243 2.9200 + 0.0000 0.000239900 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.0186 + MgCl+ 1 5 1.0000 13 1.0000 14 -1.0000 0 + -632.48 -0.08137 0.1260 + 0.0000 -0.000046200 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.1126 + FeCl2 1 4 1.0000 13 2.0000 0 + -375.34 0.10988 2.7000 + 0.0000 0.000450300 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.0124 + aqSi 1 1 1.0000 10 2.0000 0 + -887.76 0.04635 1.8320 + 0.0000 0.000177500 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.0283 + HS- 1 11 1.0000 17 1.0000 14 1.0000 0 + -16.11 0.06820 2.0650 + 0.0000 0.000000000 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 -0.0920 + HSO3- 1 11 1.0000 17 1.0000 10 3.0000 14 1.0000 0 + -626.22 0.13975 3.3300 + 0.0000 0.000000000 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 -0.0058 + SO42- 1 17 1.0000 10 4.0000 14 2.0000 0 + -909.60 0.01883 1.3880 + 0.0000 0.000000000 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.2680 + HSO4- 1 11 1.0000 17 1.0000 10 4.0000 14 1.0000 0 + -889.10 0.12552 3.5200 + 0.0000 0.000000000 0.0 0.0000 + 0.0000000 0.00 0.00 0.00000 -1 0.0220 From 1f40777a68129de7b0d7d51ed08a052122f9455b Mon Sep 17 00:00:00 2001 From: Seph Date: Mon, 25 Sep 2023 22:49:07 +0200 Subject: [PATCH 5/6] updated documentation and added fper solution phase for MgO rich cases --- doc_raw/ckbk.rst | 8 + doc_raw/ckbk/predef.rst | 9 + doc_raw/figs/predefined_bulks.csv | 30 + doc_raw/julia/Run.rst | 197 +- ...b5ca00acd3a38a5c091c0d12594b114be96d0c.svg | 12 +- ...05d17338c05591f2bdf069f5a1d002d25faee7.svg | 22 +- ...30c6a98f2c50c865135fa75dce37887542ab49.svg | 18 +- docs/_modules/MAGEMin.c.html | 35 +- docs/_modules/NLopt_opt_function.c.html | 7463 ++++------------- docs/_modules/PGE_function.c.html | 16 +- docs/_modules/dump_function.c.html | 15 +- docs/_modules/gem_function.c.html | 15 +- docs/_modules/gss_function.c.html | 5803 ++----------- docs/_modules/gss_init_function.c.html | 677 +- docs/_modules/io_function.c.html | 15 +- docs/_modules/objective_functions.c.html | 6085 ++------------ docs/_modules/phase_update_function.c.html | 15 +- docs/_modules/pp_min_function.c.html | 17 +- docs/_modules/simplex_levelling.c.html | 165 +- docs/_modules/ss_min_function.c.html | 53 +- docs/_modules/toolkit.c.html | 35 +- docs/_sources/ckbk.rst.txt | 8 + docs/_sources/ckbk/predef.rst.txt | 9 + docs/_sources/index.rst.txt | 2 +- docs/_sources/julia/Run.rst.txt | 197 +- docs/ckbk.html | 23 +- docs/ckbk/Commands.html | 15 +- docs/ckbk/gui.html | 19 +- docs/ckbk/out_struct.html | 15 +- docs/ckbk/predef.html | 487 ++ docs/dev.html | 15 +- docs/dev/Dev.html | 15 +- docs/faq.html | 15 +- docs/genindex.html | 43 +- docs/index.html | 32 +- docs/issues.html | 19 +- docs/julia.html | 30 +- docs/julia/Installation.html | 19 +- docs/julia/Run.html | 226 +- docs/man.html | 15 +- docs/man/Examples.html | 15 +- docs/man/Thermo.html | 15 +- docs/objects.inv | Bin 10221 -> 10387 bytes docs/search.html | 15 +- docs/searchindex.js | 2 +- docs/src.html | 15 +- docs/src/MAGEMin.html | 15 +- docs/src/NLopt_opt_function.html | 21 +- docs/src/PGE_function.html | 15 +- docs/src/dump_function.html | 15 +- docs/src/gem_function.html | 15 +- docs/src/gss_function.html | 21 +- docs/src/gss_init_function.html | 30 +- docs/src/io_function.html | 15 +- docs/src/objective_functions.html | 48 +- docs/src/phase_update_function.html | 15 +- docs/src/pp_min_function.html | 15 +- docs/src/simplex_levelling.html | 15 +- docs/src/ss_min_function.html | 15 +- docs/src/toolkit.html | 15 +- docs/stp.html | 19 +- docs/stp/Dev.html | 15 +- docs/stp/Linux.html | 15 +- docs/stp/macOS.html | 15 +- julia/MAGEMin_wrappers.jl | 105 +- test/runtests.jl | 188 +- test/test_diagram_test1.jl | 1 - test/test_diagram_test6.jl | 2 - 68 files changed, 5119 insertions(+), 17482 deletions(-) create mode 100644 doc_raw/ckbk/predef.rst create mode 100644 doc_raw/figs/predefined_bulks.csv create mode 100644 docs/_sources/ckbk/predef.rst.txt create mode 100644 docs/ckbk/predef.html diff --git a/doc_raw/ckbk.rst b/doc_raw/ckbk.rst index c340f9d2..3da684ae 100755 --- a/doc_raw/ckbk.rst +++ b/doc_raw/ckbk.rst @@ -37,3 +37,11 @@ Pseudosection generator :maxdepth: 2 ckbk/gui + +Predefined bulk-rocks +===================== + +.. toctree:: + :maxdepth: 2 + + ckbk/predef diff --git a/doc_raw/ckbk/predef.rst b/doc_raw/ckbk/predef.rst new file mode 100644 index 00000000..4359c7e2 --- /dev/null +++ b/doc_raw/ckbk/predef.rst @@ -0,0 +1,9 @@ +.. MAGEMin documentation + +List of pre-defined bulk-rock composition +========================================= + +.. csv-table:: Table Title + :file: /figs/predefined_bulks.csv + :widths: 10, 50, 10, 20, 20, 20 + :header-rows: 1 \ No newline at end of file diff --git a/doc_raw/figs/predefined_bulks.csv b/doc_raw/figs/predefined_bulks.csv new file mode 100644 index 00000000..6f3f61fa --- /dev/null +++ b/doc_raw/figs/predefined_bulks.csv @@ -0,0 +1,30 @@ +title,comments,test,oxide,frac,db +"FPWorldMedian pelite + Water oversaturated","Forshaw, J. B., & Pattison, D. R. (2023)",0,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O","70.999, 12.805, 0.771, 3.978, 6.342, 2.7895, 1.481, 0.758, 0.72933, 0.075, 30.0",mp +"FPWorldMedian pelite + Water undersaturated","Forshaw, J. B., & Pattison, D. R. (2023)",1,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O","70.999, 12.805, 0.771, 3.978, 6.342, 2.7895, 1.481, 0.758, 0.72933, 0.075, 5.0",mp +"Pelite + Water oversaturated","White et al., 2014, Fig 8",2,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O","64.578, 13.651, 1.586, 5.529, 8.025, 2.943, 2.0, 0.907, 0.65, 0.175, 40.0",mp +"Pelite + Water + undersaturated","White et al., 2014, Fig 8",3,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O","64.578, 13.651, 1.586, 5.529, 8.025, 2.943, 2.0, 0.907, 0.65, 0.175, 6.244",mp +"Garnet-migmatite + AV0832a","Riel et al., 2013",4,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O","73.988, 8.6143, 2.0146, 2.7401, 3.8451, 1.7686, 2.482, 0.6393, 0.11, 0.063, 10.0",mp +"SM89 + MORB composition","Sun & McDonough, 1989",0,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, H2O","52.47, 9.1, 12.21, 12.71, 8.15, 0.23, 2.61, 1.05, 1.47, 20.0",mb +"Natural amphibolite + LT Granulite",unpublished,1,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, H2O","51.08, 9.68, 13.26, 11.21, 11.66, 0.16, 0.79, 1.37, 0.8, 20.0",mb +"SQA + Synthetic amphibolite","Patino Douce & Beard, 1995",2,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, H2O","60.05, 6.62, 8.31, 9.93, 6.57, 0.44, 1.83, 1.27, 0.33, 4.64",mb +BL478: Sample 478,"Beard & Lofgren, 1991",3,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, H2O","53.96, 9.26, 10.15, 8.11, 10.14, 0.11, 2.54, 1.35, 0.98, 3.42",mb +"KLB1 Peridotite + Anhydrous","Holland et al., 2018",0,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O","38.494, 1.776, 2.824, 50.566, 5.886, 0.01, 0.25, 0.1, 0.096, 0.109, 0.0",ig +"RE46 + Icelandic basalt","Yang et al., 1996",1,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O","50.72, 9.16, 15.21, 16.25, 7.06, 0.01, 1.47, 0.39, 0.35, 0.01, 0.0",ig +N_MORB - Basalt,"Gale et al., 2013",2,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O","53.21, 9.41, 12.21, 12.21, 8.65, 0.09, 2.9, 1.21, 0.69, 0.02, 0.0",ig +MIX1-G - Pyroxenite,"Hirschmann et al., 2003",3,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O","45.25, 8.89, 12.22, 24.68, 6.45, 0.03, 1.39, 0.67, 0.11, 0.02, 0.0",ig +High-Al basalt,"Baker, 1983",4,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O","54.4, 12.96, 11.31, 7.68, 8.63, 0.54, 3.93, 0.79, 0.41, 0.01, 0.0",ig +Tonalite 101,"Piwinskii, 1968",5,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O","66.01, 11.98, 7.06, 4.16, 5.3, 1.57, 4.12, 0.66, 0.97, 0.01, 50.0",ig +Wet Basalt,unpublished,6,"SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O","50.081, 8.6901, 11.6698, 12.1438, 7.7832, 0.215, 2.4978, 1.0059, 0.467, 0.01, 5.4364",ig +Serpentine oxidized,"Evans & Forst, 2021",0,"SiO2, Al2O3, MgO, FeOt, O, H2O, S","20.044, 0.6256, 29.24, 3.149, 0.7324, 46.755, 0.3",um +Serpentine reduced,"Evans & Forst, 2021",1,"SiO2, Al2O3, MgO, FeOt, O, H2O, S","20.044, 0.6256, 29.24, 3.149, 0.1324, 46.755, 0.3",um diff --git a/doc_raw/julia/Run.rst b/doc_raw/julia/Run.rst index e0ce3751..2de4b236 100755 --- a/doc_raw/julia/Run.rst +++ b/doc_raw/julia/Run.rst @@ -1,7 +1,7 @@ .. MAGEMin documentation -Single point calculation Tutorial +Serial point calculation Tutorial ================================= First open a terminal and execute Julia, then type :literal:`using MAGEMin_C` to load the package. @@ -12,22 +12,22 @@ Initialize database ******************* .. code-block:: shell - db = "ig" # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b) - gv, z_b, DB, splx_data = init_MAGEMin(db); + # Initialize database - new way + db = "ig" # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b); um, ultramafic (Evans & Frost 2021) + data = Initialize_MAGEMin(db, verbose=true); This initiatizes the global variables and the Database. +| + Set P-T-(pressure temperature) ********************************************************** .. code-block:: shell - P = 8. - T = 800. - sys_in = "mol" # wt or mol, default is mol - test = 0; - gv = use_predefined_bulk_rock(gv, test, db) + P = 8.0 + T = 800.0 -:literal:`get_bulk_rock` retrieves the saved bulk-rock composition 0, which corresponds to KLB-1 peridotite. +:literal:`use_predefined_bulk_rock` retrieves the saved bulk-rock composition 0 from database ig, which corresponds to KLB-1 peridotite. | @@ -41,15 +41,36 @@ Use a pre-defined bulk-rock "test" composition test = 0; gv = use_predefined_bulk_rock(gv, test, db) +or a custom bulk-rock composition: + +.. code-block:: shell + + Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"]; + X = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]; + sys_in = "wt" + +Note that the system unit :literal:`[mol,wt]` has to be provided here. + +where :literal:`Xoxides` is a :literal:`Vector(String)` containing the oxide names and :literal:`X` is a :literal:`Vector(Float)` of the :literal:`[mol,wt]` fraction of the bulk-rock composition. +The function converts + + :literal:`SiO2`, ..., :literal:`FeO` and :literal:`Fe2O3` in system unit :literal:`[mol,wt]` + +to: + + :literal:`SiO2`, ..., :literal:`FeOt` and :literal:`O` in system unit :literal:`[mol]`. + +Note that if the provided bulk-rock composition includes more oxides than supported, they will be ignored and the composition will be renormalized accordingly. Moreover, if both :literal:`Fe2O3` and :literal:`O` are provided, :literal:`O` will be recalculated as function of :literal:`Fe2O3`. Thus, if you want to prescribe a different :literal:`O` content, do not define :literal:`Fe2O3`! + | -Set the level of verbose :literal:`[-1,0,1]` -******************************************** +Set the level of verbose :literal:`[false,true,1]` +************************************************** .. code-block:: shell - gv.verbose = -1 # switch off any verbose + gv.verbose = false # switch off any verbose -:literal:`-1`, none; :literal:`0`, stable phase assemblage; :literal:`1`, full verbose. By default :literal:`gv.verbose` = 0. +:literal:`false`, none; :literal:`true`, stable phase assemblage; :literal:`1`, full verbose. By default :literal:`gv.verbose` = true. | @@ -57,8 +78,15 @@ Call optimization routine for given P-T-X ***************************************** .. code-block:: shell - gv.verbose = -1 # switch off any verbose - out = point_wise_minimization(P,T, gv, z_b, DB, splx_data, sys_in) + out = single_point_minimization(P, T, data, test=0); + +if a predefined test is used (see :doc:`/ckbk/predef`) or: + +.. code-block:: shell + + out = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in) + +if a custom bulk-rock composition is provided. | @@ -104,48 +132,45 @@ The full description of what contains the output structure is given in the CookB | -Provide custom bulk rock composition -==================================== - +Examples of serial point calculation +************************************ -To define and use your own bulk rock composition we provide a routine that converts bulk-rock composition into the right MAGEMin format. - -* For the igneous database: .. code-block:: shell - bulk_in_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"] - bulk_in = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0] - sys_in = "wt" - db = "ig" # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b) - - gv = define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in, db); - -* For the metapelite database + #load MAGEMin + using MAGEMin_C -.. code-block:: shell + data = Initialize_MAGEMin("ig", verbose=false); - bulk_in_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "MnO"; "H2O"] - bulk_in = [69.64; 13.76; 1.77; 1.73; 4.32; 0.4; 2.61; 2.41; 0.80; 0.07; 10.0] - sys_in = "wt" - db = "mp" # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b) + # One bulk rock for all points + P,T = 10.0, 1100.0 + Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"]; + X = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]; + sys_in = "wt" + out = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in) + Finalize_MAGEMin(data) - gv = define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in, db); +for the metapelite database: +.. code-block:: shell -where :literal:`bulk_in_ox` is a :literal:`Vector(String)` containing the oxide names and :literal:`bulk_in` is a :literal:`Vector(Float)` of the :literal:`[mol,wt]` fraction of the bulk-rock composition. -The function converts + #load MAGEMin + using MAGEMin_C - :literal:`SiO2`, ..., :literal:`FeO` and :literal:`Fe2O3` in system unit :literal:`[mol,wt]` - -to: - - :literal:`SiO2`, ..., :literal:`FeOt` and :literal:`O` in system unit :literal:`[mol]`. + #initialize + data = Initialize_MAGEMin("mp", verbose=false); -Note that if the provided bulk-rock composition includes more oxides than supported, they will be ignored and the composition will be renormalized accordingly. Moreover, if both :literal:`Fe2O3` and :literal:`O` are provided, :literal:`O` will be recalculated as function of :literal:`Fe2O3`. Thus, if you want to prescribe a different :literal:`O` content, do not define :literal:`Fe2O3`! + # provide bulk-rock composition + P,T = 2.0, 650.0 + Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "MnO"; "H2O"] + X = [69.64; 13.76; 1.77; 1.73; 4.32; 0.4; 2.61; 2.41; 0.80; 0.07; 10.0] + sys_in = "wt" + out = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in) + Finalize_MAGEMin(data) -A full Julia script demonstrating how to use this function is provided below: +for the ultramafic database: .. code-block:: shell @@ -153,33 +178,38 @@ A full Julia script demonstrating how to use this function is provided below: using MAGEMin_C #initialize - db = "ig" # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b) - gv, z_b, DB, splx_data = init_MAGEMin(db); + data = Initialize_MAGEMin("um", verbose=false); # provide bulk-rock composition - bulk_in_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"]; - bulk_in = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]; - sys_in = "wt" + P,T = 2.0, 650.0 + out = single_point_minimization(P, T, data, test=0) + Finalize_MAGEMin(data) - # convert bulk rock - gv = define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in, db); - # provide pressure and temperature conditions - P,T = 10.0, 1100.0; - # switch off any verbose - gv.verbose = -1 +Parallel point calculation Tutorial +=================================== - # perform minimization - out = point_wise_minimization(P,T, gv, z_b, DB, splx_data, sys_in) +To compute a list of single point calculation in parallel your can use the native Julia multi-threading. To activate multi-threading simply launch the Julia terminal as: - # print output - print_info(out) +.. code-block:: shell - # free memory - finalize_MAGEMin(gv,DB) + julia -t 4 -of for the metapelite database: +or + +.. code-block:: shell + + julia --threads 4 + +where the number of threads depends on your system, generally twice the number of cores. + +| + +Examples of serial point calculation +************************************ + +To run :literal:`n` points, using database :literal:`ig` and :literal:`test 0` (see :doc:`/ckbk/predef`): .. code-block:: shell @@ -187,28 +217,35 @@ of for the metapelite database: using MAGEMin_C #initialize - db = "mp" # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b) - gv, z_b, DB, splx_data = init_MAGEMin(db); + data = Initialize_MAGEMin("ig", verbose=false); + n = 100; + P = fill(8.0,n) + T = fill(800.0,n) + out = multi_point_minimization(P, T, data, test=1); + Finalize_MAGEMin(data) - # provide bulk-rock composition - bulk_in_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "MnO"; "H2O"] - bulk_in = [69.64; 13.76; 1.77; 1.73; 4.32; 0.4; 2.61; 2.41; 0.80; 0.07; 10.0] - sys_in = "wt" +Here the results are stored in :literal:`out` as :literal:`out[1:end]`. Various bulk-rock compositions can be prescribed as: - # convert bulk rock - gv = define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in, db); +.. code-block:: shell - # provide pressure and temperature conditions - P,T = 4.0, 800.0; + #load MAGEMin + using MAGEMin_C - # switch off any verbose - gv.verbose = -1 + #initialize + data = Initialize_MAGEMin("ig", verbose=false); - # perform minimization - out = point_wise_minimization(P,T, gv, z_b, DB, splx_data, sys_in) + #set P-T-X conditions + P = [10.0, 10.0]; + T = [1100.0, 1100.0]; + Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"]; + X1 = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]; + X2 = [49.43; 14.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]; + X = [X1,X2]; + sys_in = "wt" + out = multi_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in) - # print output - print_info(out) - # free memory - finalize_MAGEMin(gv,DB) +Other examples +============== + +Several additional tests are provided in :literal:`./test/runtests.jl`. diff --git a/docs/_images/math/05b5ca00acd3a38a5c091c0d12594b114be96d0c.svg b/docs/_images/math/05b5ca00acd3a38a5c091c0d12594b114be96d0c.svg index 7d1a2143..940c23fe 100644 --- a/docs/_images/math/05b5ca00acd3a38a5c091c0d12594b114be96d0c.svg +++ b/docs/_images/math/05b5ca00acd3a38a5c091c0d12594b114be96d0c.svg @@ -3,17 +3,17 @@ - - - - - - + + + + + + diff --git a/docs/_images/math/1c05d17338c05591f2bdf069f5a1d002d25faee7.svg b/docs/_images/math/1c05d17338c05591f2bdf069f5a1d002d25faee7.svg index 9027093b..5b2676e5 100644 --- a/docs/_images/math/1c05d17338c05591f2bdf069f5a1d002d25faee7.svg +++ b/docs/_images/math/1c05d17338c05591f2bdf069f5a1d002d25faee7.svg @@ -3,27 +3,27 @@ + + + + + + + + + + + - - - - - - - - - - - diff --git a/docs/_images/math/8f30c6a98f2c50c865135fa75dce37887542ab49.svg b/docs/_images/math/8f30c6a98f2c50c865135fa75dce37887542ab49.svg index c93cc508..7314c5ed 100644 --- a/docs/_images/math/8f30c6a98f2c50c865135fa75dce37887542ab49.svg +++ b/docs/_images/math/8f30c6a98f2c50c865135fa75dce37887542ab49.svg @@ -3,26 +3,26 @@ + + + + - - - - + + + + + - - - - - diff --git a/docs/_modules/MAGEMin.c.html b/docs/_modules/MAGEMin.c.html index b92bb10b..c16b478b 100644 --- a/docs/_modules/MAGEMin.c.html +++ b/docs/_modules/MAGEMin.c.html @@ -128,6 +128,10 @@

  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -420,12 +429,6 @@

    Source code for MAGEMin.c

     	else if (gv.EM_database == 2){
     		gv = get_bulk_igneous( gv );
     	}
    -	else if (gv.EM_database == 3){
    -		gv = get_bulk_igneous( gv );
    -	}
    -	else if (gv.EM_database == 6){
    -		gv = get_bulk_igneous_alk( gv );
    -	}
     	else if (gv.EM_database == 4){
     		gv = get_bulk_ultramafic( gv );
     	}
    @@ -930,14 +933,6 @@ 

    Source code for MAGEMin.c

     		SS_ig_objective_init_function(			SS_objective,
     												gv							);
     	}
    -	else if (EM_database == 3){			// igneousd database //
    -		SS_igd_objective_init_function(			SS_objective,
    -												gv							);
    -	}
    -	else if (EM_database == 6){			// igneous alk database //
    -		SS_alk_objective_init_function(			SS_objective,
    -												gv							);
    -	}
     	else if (EM_database == 4){			// ultramafic database //
     		SS_um_objective_init_function(			SS_objective,
     												gv							);
    @@ -1257,12 +1252,6 @@ 

    Source code for MAGEMin.c

     	else if (strcmp(gv.db, "ig") == 0){
     		gv.EM_database = 2;
     	}
    -	else if (strcmp(gv.db, "igd") == 0){
    -		gv.EM_database = 3;
    -	}
    -	else if (strcmp(gv.db, "alk") == 0){
    -		gv.EM_database = 6;
    -	}
     	else if (strcmp(gv.db, "um") == 0){
     		gv.EM_database = 4;
     	}
    diff --git a/docs/_modules/NLopt_opt_function.c.html b/docs/_modules/NLopt_opt_function.c.html
    index 129845e8..54684030 100644
    --- a/docs/_modules/NLopt_opt_function.c.html
    +++ b/docs/_modules/NLopt_opt_function.c.html
    @@ -128,6 +128,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -269,1851 +278,1221 @@

    Source code for NLopt_opt_function.c

     
     
    #define eps_sf -1e-10 // eps to shift site fraction from zero
    -/**************************************************************************************/ -/**************************************************************************************/ -/********************IGNEOUS ALKALINE DATABASE (Weller et al., 2023)*******************/ -/**************************************************************************************/ -/**************************************************************************************/ -
    [docs]/** - Inequality constraints for liq +
    [docs]/** + Inequality constraints for liq_mp */ -void liq_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - x[10]*(-x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0) - 1.0/6.0*x[11]*(-7.0*x[0] - 7.0*x[1] - 7.0*x[2] - 7.0*x[3] - 7.0*x[4] - 7.0*x[5] - 7.0*x[6] - 7.0*x[7] - 7.0*x[8] - 7.0*x[9] + 3.0) - 1.0/6.0*x[12]*(x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 3.0) - 1.0/6.0*x[13]*(-7.0*x[0] - 7.0*x[1] - 7.0*x[2] - 7.0*x[3] - 7.0*x[4] - 7.0*x[5] - 7.0*x[6] - 7.0*x[7] - 7.0*x[8] - 7.0*x[9] + 3.0) + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 1.0); - result[1] = ( eps_sf + -x[10]*x[1] + x[10] - 7.0/6.0*x[11]*x[1] + 0.5*x[11] + 1.0/6.0*x[12]*x[1] - 7.0/6.0*x[13]*x[1] + 0.5*x[13] - x[1]); - result[2] = ( eps_sf + -x[0]*x[10] - 7.0/6.0*x[0]*x[11] + 1.0/6.0*x[0]*x[12] - 7.0/6.0*x[0]*x[13] - x[0] + x[10]); - result[3] = ( eps_sf + -x[10]*x[4] - 7.0/6.0*x[11]*x[4] + x[11] + 1.0/6.0*x[12]*x[4] - 7.0/6.0*x[13]*x[4] - x[4]); - result[4] = ( eps_sf + -x[10]*x[5] - 7.0/6.0*x[11]*x[5] + 1.0/6.0*x[12]*x[5] - 7.0/6.0*x[13]*x[5] - x[5]); - result[5] = ( eps_sf + -x[10]*x[6] - 7.0/6.0*x[11]*x[6] + 1.0/6.0*x[12]*x[6] - 7.0/6.0*x[13]*x[6] - x[6]); - result[6] = ( eps_sf + -x[10]*x[7] - 7.0/6.0*x[11]*x[7] + 1.0/6.0*x[12]*x[7] - 7.0/6.0*x[13]*x[7] - x[7]); - result[7] = ( eps_sf + -x[10]*x[8] - 7.0/6.0*x[11]*x[8] + 1.0/6.0*x[12]*x[8] - 7.0/6.0*x[13]*x[8] + x[13] - x[8]); - result[8] = ( eps_sf + -x[11]); - result[9] = ( eps_sf + -x[10]); - result[10] = ( eps_sf + -x[12]); - result[11] = ( eps_sf + -x[13]); - result[12] = ( eps_sf + -x[10]*(x[2] + x[3]) - 7.0/6.0*x[11]*(x[2] + x[3]) + 1.0/6.0*x[12]*(x[2] + x[3]) + 0.5*x[12] - 7.0/6.0*x[13]*(x[2] + x[3]) - x[2] - x[3]); - result[13] = ( eps_sf + x[10]*x[9] + 7.0/6.0*x[11]*x[9] - 1.0/6.0*x[12]*x[9] + 7.0/6.0*x[13]*x[9] + x[9] - 1.0); - result[14] = ( eps_sf + -x[10]*x[9] - 7.0/6.0*x[11]*x[9] + 1.0/6.0*x[12]*x[9] - 7.0/6.0*x[13]*x[9] - x[9]); - result[15] = ( eps_sf + x[10]*x[9] + 7.0/6.0*x[11]*x[9] - 1.0/6.0*x[12]*x[9] + 7.0/6.0*x[13]*x[9] + x[9] - 1.0); - result[16] = ( eps_sf + 2.0*x[12] - 4.0*x[2]*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0)); - result[17] = ( eps_sf + -4.0*x[3]*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0)); - result[18] = ( eps_sf + -x[0]*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0) + x[10]); - result[19] = ( eps_sf + x[10] + 0.5*x[11] + 0.5*x[13] - x[1]*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0)); - result[20] = ( eps_sf + 2.0*x[10] + 0.5*x[11] + 2.0*x[12] + 0.5*x[13] - (x[0] + x[1] + 4.0*x[2] + 4.0*x[3])*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0)); +void liq_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[6] - 1.0); + result[1] = ( eps_sf + -x[0]); + result[2] = ( eps_sf + -x[1]*x[2]); + result[3] = ( eps_sf + -x[1]*(1.0 - x[2])); + result[4] = ( eps_sf + -x[3]); + result[5] = ( eps_sf + x[3] + x[1] + x[6] + x[4] + x[0] - 1.0); + result[6] = ( eps_sf + -x[4]); + result[7] = ( eps_sf + -x[5]); + result[8] = ( eps_sf + x[5] - 1.0); + result[9] = ( eps_sf + -x[6]); if (grad) { - grad[0] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[1] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[2] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[3] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[4] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[5] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[6] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[7] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[8] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[9] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[10] = x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 1.0; - grad[11] = 7.0/6.0*x[0] + 7.0/6.0*x[1] + 7.0/6.0*x[2] + 7.0/6.0*x[3] + 7.0/6.0*x[4] + 7.0/6.0*x[5] + 7.0/6.0*x[6] + 7.0/6.0*x[7] + 7.0/6.0*x[8] + 7.0/6.0*x[9] - 0.5; - grad[12] = -1.0/6.0*x[0] - 1.0/6.0*x[1] - 1.0/6.0*x[2] - 1.0/6.0*x[3] - 1.0/6.0*x[4] - 1.0/6.0*x[5] - 1.0/6.0*x[6] - 1.0/6.0*x[7] - 1.0/6.0*x[8] - 1.0/6.0*x[9] + 0.5; - grad[13] = 7.0/6.0*x[0] + 7.0/6.0*x[1] + 7.0/6.0*x[2] + 7.0/6.0*x[3] + 7.0/6.0*x[4] + 7.0/6.0*x[5] + 7.0/6.0*x[6] + 7.0/6.0*x[7] + 7.0/6.0*x[8] + 7.0/6.0*x[9] - 0.5; + grad[0] = 0.0; + grad[1] = 0.0; + grad[2] = 0.0; + grad[3] = 0.0; + grad[4] = 0.0; + grad[5] = 0.0; + grad[6] = 1.0; + grad[7] = -1.0; + grad[8] = 0.0; + grad[9] = 0.0; + grad[10] = 0.0; + grad[11] = 0.0; + grad[12] = 0.0; + grad[13] = 0.0; grad[14] = 0.0; - grad[15] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[16] = 0.0; + grad[15] = -x[2]; + grad[16] = -x[1]; grad[17] = 0.0; grad[18] = 0.0; grad[19] = 0.0; grad[20] = 0.0; grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 1.0 - x[1]; - grad[25] = 0.5 - 7.0/6.0*x[1]; - grad[26] = 1.0/6.0*x[1]; - grad[27] = 0.5 - 7.0/6.0*x[1]; - grad[28] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; + grad[22] = x[2] - 1.0; + grad[23] = x[1]; + grad[24] = 0.0; + grad[25] = 0.0; + grad[26] = 0.0; + grad[27] = 0.0; + grad[28] = 0.0; grad[29] = 0.0; grad[30] = 0.0; - grad[31] = 0.0; + grad[31] = -1.0; grad[32] = 0.0; grad[33] = 0.0; grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; + grad[35] = 1.0; + grad[36] = 1.0; grad[37] = 0.0; - grad[38] = 1.0 - x[0]; - grad[39] = -7.0/6.0*x[0]; - grad[40] = 1.0/6.0*x[0]; - grad[41] = -7.0/6.0*x[0]; + grad[38] = 1.0; + grad[39] = 1.0; + grad[40] = 0.0; + grad[41] = 1.0; grad[42] = 0.0; grad[43] = 0.0; grad[44] = 0.0; grad[45] = 0.0; - grad[46] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; + grad[46] = -1.0; grad[47] = 0.0; grad[48] = 0.0; grad[49] = 0.0; grad[50] = 0.0; grad[51] = 0.0; - grad[52] = -x[4]; - grad[53] = 1.0 - 7.0/6.0*x[4]; - grad[54] = 1.0/6.0*x[4]; - grad[55] = -7.0/6.0*x[4]; + grad[52] = 0.0; + grad[53] = 0.0; + grad[54] = -1.0; + grad[55] = 0.0; grad[56] = 0.0; grad[57] = 0.0; grad[58] = 0.0; grad[59] = 0.0; grad[60] = 0.0; - grad[61] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; + grad[61] = 1.0; grad[62] = 0.0; grad[63] = 0.0; grad[64] = 0.0; grad[65] = 0.0; - grad[66] = -x[5]; - grad[67] = -7.0/6.0*x[5]; - grad[68] = 1.0/6.0*x[5]; - grad[69] = -7.0/6.0*x[5]; - grad[70] = 0.0; - grad[71] = 0.0; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 0.0; - grad[75] = 0.0; - grad[76] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = 0.0; - grad[80] = -x[6]; - grad[81] = -7.0/6.0*x[6]; - grad[82] = 1.0/6.0*x[6]; - grad[83] = -7.0/6.0*x[6]; - grad[84] = 0.0; - grad[85] = 0.0; - grad[86] = 0.0; - grad[87] = 0.0; - grad[88] = 0.0; - grad[89] = 0.0; - grad[90] = 0.0; - grad[91] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = -x[7]; - grad[95] = -7.0/6.0*x[7]; - grad[96] = 1.0/6.0*x[7]; - grad[97] = -7.0/6.0*x[7]; - grad[98] = 0.0; - grad[99] = 0.0; - grad[100] = 0.0; - grad[101] = 0.0; - grad[102] = 0.0; - grad[103] = 0.0; - grad[104] = 0.0; - grad[105] = 0.0; - grad[106] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[107] = 0.0; - grad[108] = -x[8]; - grad[109] = -7.0/6.0*x[8]; - grad[110] = 1.0/6.0*x[8]; - grad[111] = 1.0 - 7.0/6.0*x[8]; - grad[112] = 0.0; - grad[113] = 0.0; - grad[114] = 0.0; - grad[115] = 0.0; - grad[116] = 0.0; - grad[117] = 0.0; - grad[118] = 0.0; - grad[119] = 0.0; - grad[120] = 0.0; - grad[121] = 0.0; - grad[122] = 0.0; - grad[123] = -1.00; - grad[124] = 0.0; - grad[125] = 0.0; - grad[126] = 0.0; - grad[127] = 0.0; - grad[128] = 0.0; - grad[129] = 0.0; - grad[130] = 0.0; - grad[131] = 0.0; - grad[132] = 0.0; - grad[133] = 0.0; - grad[134] = 0.0; - grad[135] = 0.0; - grad[136] = -1.00; - grad[137] = 0.0; - grad[138] = 0.0; - grad[139] = 0.0; - grad[140] = 0.0; - grad[141] = 0.0; - grad[142] = 0.0; - grad[143] = 0.0; - grad[144] = 0.0; - grad[145] = 0.0; - grad[146] = 0.0; - grad[147] = 0.0; - grad[148] = 0.0; - grad[149] = 0.0; - grad[150] = 0.0; - grad[151] = 0.0; - grad[152] = -1.00; - grad[153] = 0.0; - grad[154] = 0.0; - grad[155] = 0.0; - grad[156] = 0.0; - grad[157] = 0.0; - grad[158] = 0.0; - grad[159] = 0.0; - grad[160] = 0.0; - grad[161] = 0.0; - grad[162] = 0.0; - grad[163] = 0.0; - grad[164] = 0.0; - grad[165] = 0.0; - grad[166] = 0.0; - grad[167] = -1.00; - grad[168] = 0.0; - grad[169] = 0.0; - grad[170] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[171] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[172] = 0.0; - grad[173] = 0.0; - grad[174] = 0.0; - grad[175] = 0.0; - grad[176] = 0.0; - grad[177] = 0.0; - grad[178] = -x[2] - x[3]; - grad[179] = -7.0/6.0*x[2] - 7.0/6.0*x[3]; - grad[180] = 1.0/6.0*x[2] + 1.0/6.0*x[3] + 0.5; - grad[181] = -7.0/6.0*x[2] - 7.0/6.0*x[3]; - grad[182] = 0.0; - grad[183] = 0.0; - grad[184] = 0.0; - grad[185] = 0.0; - grad[186] = 0.0; - grad[187] = 0.0; - grad[188] = 0.0; - grad[189] = 0.0; - grad[190] = 0.0; - grad[191] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[192] = x[9]; - grad[193] = 7.0/6.0*x[9]; - grad[194] = -1.0/6.0*x[9]; - grad[195] = 7.0/6.0*x[9]; - grad[196] = 0.0; - grad[197] = 0.0; - grad[198] = 0.0; - grad[199] = 0.0; - grad[200] = 0.0; - grad[201] = 0.0; - grad[202] = 0.0; - grad[203] = 0.0; - grad[204] = 0.0; - grad[205] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[206] = -x[9]; - grad[207] = -7.0/6.0*x[9]; - grad[208] = 1.0/6.0*x[9]; - grad[209] = -7.0/6.0*x[9]; - grad[210] = 0.0; - grad[211] = 0.0; - grad[212] = 0.0; - grad[213] = 0.0; - grad[214] = 0.0; - grad[215] = 0.0; - grad[216] = 0.0; - grad[217] = 0.0; - grad[218] = 0.0; - grad[219] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; - grad[220] = x[9]; - grad[221] = 7.0/6.0*x[9]; - grad[222] = -1.0/6.0*x[9]; - grad[223] = 7.0/6.0*x[9]; - grad[224] = 0.0; - grad[225] = 0.0; - grad[226] = -4.0*x[10] - 4.66666666666667*x[11] + 2.0/3.0*x[12] - 4.66666666666667*x[13] - 4.0; - grad[227] = 0.0; - grad[228] = 0.0; - grad[229] = 0.0; - grad[230] = 0.0; - grad[231] = 0.0; - grad[232] = 0.0; - grad[233] = 0.0; - grad[234] = -4.0*x[2]; - grad[235] = -4.66666666666667*x[2]; - grad[236] = 2.0/3.0*x[2] + 2.0; - grad[237] = -4.66666666666667*x[2]; - grad[238] = 0.0; - grad[239] = 0.0; - grad[240] = 0.0; - grad[241] = -4.0*x[10] - 4.66666666666667*x[11] + 2.0/3.0*x[12] - 4.66666666666667*x[13] - 4.0; - grad[242] = 0.0; - grad[243] = 0.0; - grad[244] = 0.0; - grad[245] = 0.0; - grad[246] = 0.0; - grad[247] = 0.0; - grad[248] = -4.0*x[3]; - grad[249] = -4.66666666666667*x[3]; - grad[250] = 2.0/3.0*x[3]; - grad[251] = -4.66666666666667*x[3]; - grad[252] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[253] = 0.0; - grad[254] = 0.0; - grad[255] = 0.0; - grad[256] = 0.0; - grad[257] = 0.0; - grad[258] = 0.0; - grad[259] = 0.0; - grad[260] = 0.0; - grad[261] = 0.0; - grad[262] = 1.0 - x[0]; - grad[263] = -7.0/6.0*x[0]; - grad[264] = 1.0/6.0*x[0]; - grad[265] = -7.0/6.0*x[0]; - grad[266] = 0.0; - grad[267] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[268] = 0.0; - grad[269] = 0.0; - grad[270] = 0.0; - grad[271] = 0.0; - grad[272] = 0.0; - grad[273] = 0.0; - grad[274] = 0.0; - grad[275] = 0.0; - grad[276] = 1.0 - x[1]; - grad[277] = 0.5 - 7.0/6.0*x[1]; - grad[278] = 1.0/6.0*x[1]; - grad[279] = 0.5 - 7.0/6.0*x[1]; - grad[280] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[281] = -x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; - grad[282] = -4.0*x[10] - 4.66666666666667*x[11] + 2.0/3.0*x[12] - 4.66666666666667*x[13] - 4.0; - grad[283] = -4.0*x[10] - 4.66666666666667*x[11] + 2.0/3.0*x[12] - 4.66666666666667*x[13] - 4.0; - grad[284] = 0.0; - grad[285] = 0.0; - grad[286] = 0.0; - grad[287] = 0.0; - grad[288] = 0.0; - grad[289] = 0.0; - grad[290] = -x[0] - x[1] - 4.0*x[2] - 4.0*x[3] + 2.0; - grad[291] = -7.0/6.0*x[0] - 7.0/6.0*x[1] - 4.66666666666667*x[2] - 4.66666666666667*x[3] + 0.5; - grad[292] = 1.0/6.0*x[0] + 1.0/6.0*x[1] + 2.0/3.0*x[2] + 2.0/3.0*x[3] + 2.0; - grad[293] = -7.0/6.0*x[0] - 7.0/6.0*x[1] - 4.66666666666667*x[2] - 4.66666666666667*x[3] + 0.5; + grad[66] = 0.0; + grad[67] = 0.0; + grad[68] = 0.0; + grad[69] = -1.0; } return; };
    -
    [docs]/** - Inequality constraints for fl +
    [docs]/** + Inequality constraints for st_mp */ -void fl_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] + x[1] + x[2] - 1.0); - result[1] = ( eps_sf + -x[0]); +void st_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[1]*x[0] + x[1] + x[0] - 1.0); + result[1] = ( eps_sf + x[1]*x[0] - x[0]); result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -x[2]); - result[4] = ( eps_sf + x[2] - 1.0); + result[3] = ( eps_sf + x[2] + 1.33333333333333*x[3] - 1.0); + result[4] = ( eps_sf + -x[2]); + result[5] = ( eps_sf + -x[3]); + result[6] = ( eps_sf + -1./3.*x[3]); if (grad) { - grad[0] = 1.00; - grad[1] = 1.00; - grad[2] = 1.00; - grad[3] = -1.00; - grad[4] = 0.0; - grad[5] = 0.0; + grad[0] = 1.0 - x[1]; + grad[1] = 1.0 - x[0]; + grad[2] = 0.0; + grad[3] = 0.0; + grad[4] = x[1] - 1.0; + grad[5] = x[0]; grad[6] = 0.0; - grad[7] = -1.00; + grad[7] = 0.0; grad[8] = 0.0; - grad[9] = 0.0; + grad[9] = -1.0; grad[10] = 0.0; - grad[11] = -1.00; + grad[11] = 0.0; grad[12] = 0.0; grad[13] = 0.0; - grad[14] = 1.00; + grad[14] = 1.0; + grad[15] = 1.33333333333333; + grad[16] = 0.0; + grad[17] = 0.0; + grad[18] = -1.0; + grad[19] = 0.0; + grad[20] = 0.0; + grad[21] = 0.0; + grad[22] = 0.0; + grad[23] = -1.0; + grad[24] = 0.0; + grad[25] = 0.0; + grad[26] = 0.0; + grad[27] = -1./3.; } return; };
    -
    [docs]/** - Inequality constraints for fsp +
    [docs]/** + Inequality constraints for sp_mp */ -void fsp_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + -x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -0.25*x[0] - 0.25); - result[4] = ( eps_sf + 0.25*x[0] - 0.75); +void sp_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[1]); + result[1] = ( eps_sf + x[1] + x[2] - 1.0); + result[2] = ( eps_sf + -x[2]); + result[3] = ( eps_sf + x[0] - 1.0); + result[4] = ( eps_sf + -x[0]); if (grad) { - grad[0] = 1.00; - grad[1] = 1.00; - grad[2] = -1.00; + grad[0] = 0.0; + grad[1] = -1.0; + grad[2] = 0.0; grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = -1.00; - grad[6] = -0.250; + grad[4] = 1.0; + grad[5] = 1.0; + grad[6] = 0.0; grad[7] = 0.0; - grad[8] = 0.250; - grad[9] = 0.0; + grad[8] = -1.0; + grad[9] = 1.0; + grad[10] = 0.0; + grad[11] = 0.0; + grad[12] = -1.0; + grad[13] = 0.0; + grad[14] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for spn +
    [docs]/** + Inequality constraints for sa_mp */ -void spn_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] - 1.0/3.0*x[3] - 2.0/3.0*x[4] - 1.0/3.0); - result[1] = ( eps_sf + -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] - 2.0/3.0*x[5]); - result[2] = ( eps_sf + -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] + 1.0/3.0*x[3] + 2.0/3.0*x[4] + 2.0/3.0*x[5] + 2.0/3.0*x[6] - 2.0/3.0); - result[3] = ( eps_sf + 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] - 2.0/3.0*x[6]); - result[4] = ( eps_sf + 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] - 1.0/3.0*x[3] + 1.0/3.0*x[4] - 1.0/3.0); - result[5] = ( eps_sf + -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] + 1.0/3.0*x[5]); - result[6] = ( eps_sf + -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] + x[2] + 0.833333333333333*x[3] - 1.0/3.0*x[4] - 1.0/3.0*x[5] - 1.0/3.0*x[6] - 2.0/3.0); - result[7] = ( eps_sf + 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] + 1.0/3.0*x[6]); - result[8] = ( eps_sf + -x[2]); - result[9] = ( eps_sf + -0.5*x[3]); +void sa_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[2]*x[0] + x[2] - 0.75*x[3] - x[0]*x[1] + x[0] + x[1] - 1.0); + result[1] = ( eps_sf + x[2]*x[0] + 0.75*x[3] + x[0]*x[1] - x[0]); + result[2] = ( eps_sf + -x[2]); + result[3] = ( eps_sf + -x[1]); + result[4] = ( eps_sf + 0.25*x[3] + x[0] - 1.0); + result[5] = ( eps_sf + -0.25*x[3] - x[0]); + result[6] = ( eps_sf + x[2] + x[1] - 1.0); + result[7] = ( eps_sf + -x[2] - x[1]); if (grad) { - grad[0] = 1.0/3.0*x[3] + 1.0/3.0; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = 1.0/3.0*x[0] - 1.0/3.0; - grad[4] = -2.0/3.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = -1.0/3.0*x[3] - 1.0/3.0; + grad[0] = -x[2] - x[1] + 1.0; + grad[1] = 1.0 - x[0]; + grad[2] = 1.0 - x[0]; + grad[3] = -0.75; + grad[4] = x[2] + x[1] - 1.0; + grad[5] = x[0]; + grad[6] = x[0]; + grad[7] = 0.75; grad[8] = 0.0; grad[9] = 0.0; - grad[10] = -1.0/3.0*x[0]; + grad[10] = -1.0; grad[11] = 0.0; - grad[12] = -2.0/3.0; - grad[13] = 0.0; + grad[12] = 0.0; + grad[13] = -1.0; grad[14] = 0.0; - grad[15] = -2.0/3.0*x[2] - 2.0/3.0*x[3] + 2.0/3.0; - grad[16] = -2.0/3.0*x[1]; - grad[17] = 1.0/3.0 - 2.0/3.0*x[1]; - grad[18] = 2.0/3.0; - grad[19] = 2.0/3.0; - grad[20] = 2.0/3.0; + grad[15] = 0.0; + grad[16] = 1.0; + grad[17] = 0.0; + grad[18] = 0.0; + grad[19] = 0.25; + grad[20] = -1.0; grad[21] = 0.0; - grad[22] = 2.0/3.0*x[2] + 2.0/3.0*x[3] - 2.0/3.0; - grad[23] = 2.0/3.0*x[1]; - grad[24] = 2.0/3.0*x[1]; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = -2.0/3.0; - grad[28] = 1.0/3.0*x[3] + 1.0/3.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 1.0/3.0*x[0] - 1.0/3.0; - grad[32] = 1.0/3.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = -1.0/3.0*x[3] - 1.0/3.0; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = -1.0/3.0*x[0]; - grad[39] = 0.0; - grad[40] = 1.0/3.0; - grad[41] = 0.0; - grad[42] = 0.0; - grad[43] = -2.0/3.0*x[2] - 2.0/3.0*x[3] + 2.0/3.0; - grad[44] = 1.0 - 2.0/3.0*x[1]; - grad[45] = 0.833333333333333 - 2.0/3.0*x[1]; - grad[46] = -1.0/3.0; - grad[47] = -1.0/3.0; - grad[48] = -1.0/3.0; - grad[49] = 0.0; - grad[50] = 2.0/3.0*x[2] + 2.0/3.0*x[3] - 2.0/3.0; - grad[51] = 2.0/3.0*x[1]; - grad[52] = 2.0/3.0*x[1]; - grad[53] = 0.0; - grad[54] = 0.0; - grad[55] = 1.0/3.0; - grad[56] = 0.0; - grad[57] = 0.0; - grad[58] = -1.00; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = 0.0; - grad[62] = 0.0; - grad[63] = 0.0; - grad[64] = 0.0; - grad[65] = 0.0; - grad[66] = -0.500; - grad[67] = 0.0; - grad[68] = 0.0; - grad[69] = 0.0; + grad[22] = 0.0; + grad[23] = -0.25; + grad[24] = 0.0; + grad[25] = 1.0; + grad[26] = 1.0; + grad[27] = 0.0; + grad[28] = 0.0; + grad[29] = -1.0; + grad[30] = -1.0; + grad[31] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for g +
    [docs]/** + Inequality constraints for pl4tr_mp */ -void g_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] - x[0]); +void pl4tr_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[0] + x[1] - 1.0); + result[1] = ( eps_sf + -x[0]); result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + x[2] + x[3] + 2.0*x[4] - 1.0); - result[4] = ( eps_sf + -x[3]); - result[5] = ( eps_sf + -x[2]); - result[6] = ( eps_sf + -x[4]); - result[7] = ( eps_sf + -x[4]); + result[3] = ( eps_sf + -0.25*x[0] - 0.25); + result[4] = ( eps_sf + 0.25*x[0] - 0.75); if (grad) { - grad[0] = 1.0 - x[1]; - grad[1] = 1.0 - x[0]; - grad[2] = 0.0; + grad[0] = 1.0; + grad[1] = 1.0; + grad[2] = -1.0; grad[3] = 0.0; grad[4] = 0.0; - grad[5] = x[1] - 1.0; - grad[6] = x[0]; + grad[5] = -1.0; + grad[6] = -0.25; grad[7] = 0.0; - grad[8] = 0.0; + grad[8] = 0.25; grad[9] = 0.0; - grad[10] = 0.0; - grad[11] = -1.00; + } + + return; +};
    + +
    [docs]/** + Inequality constraints for opx_mp +*/ +void opx_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + 0.5*x[4]*x[5] - x[3]*x[0] + x[3] + 0.5*x[1]*x[5] - x[1]*x[0] + x[1] - 0.5*x[5] - x[0]*x[2] + x[0] + x[2] - 1.0); + result[1] = ( eps_sf + -0.5*x[4]*x[5] + x[3]*x[0] - 0.5*x[1]*x[5] + x[1]*x[0] + 0.5*x[5] + x[0]*x[2] - x[0]); + result[2] = ( eps_sf + -x[1]); + result[3] = ( eps_sf + -x[3]); + result[4] = ( eps_sf + -x[2]); + result[5] = ( eps_sf + -0.5*x[4]*x[5] - x[4]*x[0] + x[4] - 0.5*x[1]*x[5] - x[1]*x[0] + x[1] + 0.5*x[5] + x[0] - 1.0); + result[6] = ( eps_sf + 0.5*x[4]*x[5] + x[4]*x[0] + 0.5*x[1]*x[5] + x[1]*x[0] - 0.5*x[5] - x[0]); + result[7] = ( eps_sf + -x[1]); + result[8] = ( eps_sf + -x[4]); + result[9] = ( eps_sf + -0.5*x[3] - 0.5*x[2]); + result[10] = ( eps_sf + 0.5*x[3] + 0.5*x[2] - 1.0); + + if (grad) { + grad[0] = -x[3] - x[1] - x[2] + 1.0; + grad[1] = 0.5*x[5] - x[0] + 1.0; + grad[2] = 1.0 - x[0]; + grad[3] = 1.0 - x[0]; + grad[4] = 0.5*x[5]; + grad[5] = 0.5*x[4] + 0.5*x[1] - 0.5; + grad[6] = x[3] + x[1] + x[2] - 1.0; + grad[7] = -0.5*x[5] + x[0]; + grad[8] = x[0]; + grad[9] = x[0]; + grad[10] = -0.5*x[5]; + grad[11] = -0.5*x[4] - 0.5*x[1] + 0.5; grad[12] = 0.0; - grad[13] = 0.0; + grad[13] = -1.0; grad[14] = 0.0; grad[15] = 0.0; grad[16] = 0.0; - grad[17] = 1.00; - grad[18] = 1.00; - grad[19] = 2.00; + grad[17] = 0.0; + grad[18] = 0.0; + grad[19] = 0.0; grad[20] = 0.0; - grad[21] = 0.0; + grad[21] = -1.0; grad[22] = 0.0; - grad[23] = -1.00; + grad[23] = 0.0; grad[24] = 0.0; grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = -1.00; + grad[26] = -1.0; + grad[27] = 0.0; grad[28] = 0.0; grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 0.0; + grad[30] = -x[4] - x[1] + 1.0; + grad[31] = -0.5*x[5] - x[0] + 1.0; grad[32] = 0.0; grad[33] = 0.0; - grad[34] = -1.00; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = 0.0; + grad[34] = -0.5*x[5] - x[0] + 1.0; + grad[35] = -0.5*x[4] - 0.5*x[1] + 0.5; + grad[36] = x[4] + x[1] - 1.0; + grad[37] = 0.5*x[5] + x[0]; grad[38] = 0.0; - grad[39] = -1.00; + grad[39] = 0.0; + grad[40] = 0.5*x[5] + x[0]; + grad[41] = 0.5*x[4] + 0.5*x[1] - 0.5; + grad[42] = 0.0; + grad[43] = -1.0; + grad[44] = 0.0; + grad[45] = 0.0; + grad[46] = 0.0; + grad[47] = 0.0; + grad[48] = 0.0; + grad[49] = 0.0; + grad[50] = 0.0; + grad[51] = 0.0; + grad[52] = -1.0; + grad[53] = 0.0; + grad[54] = 0.0; + grad[55] = 0.0; + grad[56] = -0.50; + grad[57] = -0.50; + grad[58] = 0.0; + grad[59] = 0.0; + grad[60] = 0.0; + grad[61] = 0.0; + grad[62] = 0.50; + grad[63] = 0.50; + grad[64] = 0.0; + grad[65] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for ol +
    [docs]/** + Inequality constraints for mu_mp */ -void ol_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - x[2] - 1.0); - result[1] = ( eps_sf + -x[0] + x[2]); - result[2] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] + x[2] - 1.0); - result[3] = ( eps_sf + x[0]*x[1] - x[0] - x[2]); - result[4] = ( eps_sf + -x[1]); +void mu_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[4] + x[3] - 1.0); + result[1] = ( eps_sf + -x[3]); + result[2] = ( eps_sf + -x[4]); + result[3] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] - 1.0); + result[4] = ( eps_sf + x[0]*x[1] - x[0]); + result[5] = ( eps_sf + -x[1]); + result[6] = ( eps_sf + x[2] - 1.0); + result[7] = ( eps_sf + -x[2]); + result[8] = ( eps_sf + 0.5*x[4] + 0.5*x[1] - 1.0); + result[9] = ( eps_sf + -0.5*x[4] - 0.5*x[1]); if (grad) { - grad[0] = 1.00; + grad[0] = 0.0; grad[1] = 0.0; - grad[2] = -1.00; - grad[3] = -1.00; - grad[4] = 0.0; - grad[5] = 1.00; - grad[6] = 1.0 - x[1]; - grad[7] = 1.0 - x[0]; - grad[8] = 1.00; - grad[9] = x[1] - 1.0; - grad[10] = x[0]; - grad[11] = -1.00; - grad[12] = 0.0; - grad[13] = -1.00; - grad[14] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for opx -*/ -void opx_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] + x[0]*x[5] - x[0]*x[7] + x[0] - x[1]*x[3] + x[1] + x[3]*x[5] - x[3]*x[7] + x[3] - x[5] + x[7] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] - x[0]*x[5] + x[0]*x[7] - x[0] + x[1]*x[3] - x[3]*x[5] + x[3]*x[7] - x[3]); - result[2] = ( eps_sf + -x[1] + x[4] + 2.0*x[5] + x[6] - x[7]); - result[3] = ( eps_sf + -x[4]); - result[4] = ( eps_sf + -x[6]); - result[5] = ( eps_sf + -x[5]); - result[6] = ( eps_sf + -x[0]*x[2] - x[0]*x[7] + x[0] + x[1]*x[3] + x[2] - x[3]*x[5] + x[3]*x[7] - x[3] + x[7] - 1.0); - result[7] = ( eps_sf + x[0]*x[2] + x[0]*x[7] - x[0] - x[1]*x[3] + x[3]*x[5] - x[3]*x[7] + x[3]); - result[8] = ( eps_sf + -x[2]); - result[9] = ( eps_sf + -x[7]); - result[10] = ( eps_sf + 0.5*x[1] - 1.0); - result[11] = ( eps_sf + -0.5*x[1]); - - if (grad) { - grad[0] = -x[1] + x[5] - x[7] + 1.0; - grad[1] = -x[0] - x[3] + 1.0; grad[2] = 0.0; - grad[3] = -x[1] + x[5] - x[7] + 1.0; - grad[4] = 0.0; - grad[5] = x[0] + x[3] - 1.0; + grad[3] = 1.0; + grad[4] = 1.0; + grad[5] = 0.0; grad[6] = 0.0; - grad[7] = -x[0] - x[3] + 1.0; - grad[8] = x[1] - x[5] + x[7] - 1.0; - grad[9] = x[0] + x[3]; + grad[7] = 0.0; + grad[8] = -1.0; + grad[9] = 0.0; grad[10] = 0.0; - grad[11] = x[1] - x[5] + x[7] - 1.0; + grad[11] = 0.0; grad[12] = 0.0; - grad[13] = -x[0] - x[3]; - grad[14] = 0.0; - grad[15] = x[0] + x[3]; - grad[16] = 0.0; - grad[17] = -1.00; + grad[13] = 0.0; + grad[14] = -1.0; + grad[15] = 1.0 - x[1]; + grad[16] = 1.0 - x[0]; + grad[17] = 0.0; grad[18] = 0.0; grad[19] = 0.0; - grad[20] = 1.00; - grad[21] = 2.00; - grad[22] = 1.00; - grad[23] = -1.00; + grad[20] = x[1] - 1.0; + grad[21] = x[0]; + grad[22] = 0.0; + grad[23] = 0.0; grad[24] = 0.0; grad[25] = 0.0; - grad[26] = 0.0; + grad[26] = -1.0; grad[27] = 0.0; - grad[28] = -1.00; + grad[28] = 0.0; grad[29] = 0.0; grad[30] = 0.0; grad[31] = 0.0; - grad[32] = 0.0; + grad[32] = 1.0; grad[33] = 0.0; grad[34] = 0.0; grad[35] = 0.0; grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = -1.00; + grad[37] = -1.0; + grad[38] = 0.0; grad[39] = 0.0; grad[40] = 0.0; - grad[41] = 0.0; + grad[41] = 0.50; grad[42] = 0.0; grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = -1.00; - grad[46] = 0.0; + grad[44] = 0.50; + grad[45] = 0.0; + grad[46] = -0.50; grad[47] = 0.0; - grad[48] = -x[2] - x[7] + 1.0; - grad[49] = x[3]; - grad[50] = 1.0 - x[0]; - grad[51] = x[1] - x[5] + x[7] - 1.0; - grad[52] = 0.0; - grad[53] = -x[3]; - grad[54] = 0.0; - grad[55] = -x[0] + x[3] + 1.0; - grad[56] = x[2] + x[7] - 1.0; - grad[57] = -x[3]; - grad[58] = x[0]; - grad[59] = -x[1] + x[5] - x[7] + 1.0; - grad[60] = 0.0; - grad[61] = x[3]; - grad[62] = 0.0; - grad[63] = x[0] - x[3]; - grad[64] = 0.0; - grad[65] = 0.0; - grad[66] = -1.00; - grad[67] = 0.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = 0.0; - grad[71] = 0.0; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 0.0; - grad[75] = 0.0; - grad[76] = 0.0; - grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = -1.00; - grad[80] = 0.0; - grad[81] = 0.500; - grad[82] = 0.0; - grad[83] = 0.0; - grad[84] = 0.0; - grad[85] = 0.0; - grad[86] = 0.0; - grad[87] = 0.0; - grad[88] = 0.0; - grad[89] = -0.500; - grad[90] = 0.0; - grad[91] = 0.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = 0.0; - grad[95] = 0.0; + grad[48] = 0.0; + grad[49] = -0.50; } return; };
    -
    [docs]/** - Inequality constraints for cpx +
    [docs]/** + Inequality constraints for mt_mp */ -void cpx_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] - x[0]*x[3] + x[0]*x[7] - x[0]*x[8] + x[0] - x[1]*x[4] + x[1] - x[3]*x[4] + x[3] + x[4]*x[7] - x[4]*x[8] + x[4] - x[7] + x[8] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] + x[0]*x[3] - x[0]*x[7] + x[0]*x[8] - x[0] + x[1]*x[4] + x[3]*x[4] - x[4]*x[7] + x[4]*x[8] - x[4]); - result[2] = ( eps_sf + -x[1] - x[3] + x[5] + x[6] + 2.0*x[7] - x[8]); - result[3] = ( eps_sf + -x[5]); - result[4] = ( eps_sf + -x[6]); - result[5] = ( eps_sf + -x[7]); - result[6] = ( eps_sf + x[0]*x[2] + x[1]*x[4] - x[2] + x[3]*x[4] - x[4]*x[7] + x[4]*x[8] - x[4]); - result[7] = ( eps_sf + -x[0]*x[2] - x[1]*x[4] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]); - result[8] = ( eps_sf + x[2] + x[3] + x[8] - 1.0); - result[9] = ( eps_sf + -x[3]); - result[10] = ( eps_sf + -x[8]); - result[11] = ( eps_sf + 0.5*x[1] - 1.0); - result[12] = ( eps_sf + -0.5*x[1]); +void mt_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + 0.5*x[0] - 0.5); + result[1] = ( eps_sf + 0.5*x[1] - x[0]); + result[2] = ( eps_sf + -0.5*x[1] + 0.5*x[0] - 0.5); + result[3] = ( eps_sf + -x[1]); + result[4] = ( eps_sf + x[1] - 1.0); + + if (grad) { + grad[0] = 0.50; + grad[1] = 0.0; + grad[2] = -1.0; + grad[3] = 0.50; + grad[4] = 0.50; + grad[5] = -0.50; + grad[6] = 0.0; + grad[7] = -1.0; + grad[8] = 0.0; + grad[9] = 1.0; + } + + return; +};
    + +
    [docs]/** + Inequality constraints for ma_mp +*/ +void ma_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[4] + x[3] - 1.0); + result[1] = ( eps_sf + -x[3]); + result[2] = ( eps_sf + -x[4]); + result[3] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] - 1.0); + result[4] = ( eps_sf + x[0]*x[1] - x[0]); + result[5] = ( eps_sf + -x[1]); + result[6] = ( eps_sf + x[2] - 1.0); + result[7] = ( eps_sf + -x[2]); + result[8] = ( eps_sf + 0.5*x[4] + 0.5*x[1] - 1.0); + result[9] = ( eps_sf + -0.5*x[4] - 0.5*x[1]); if (grad) { - grad[0] = -x[1] - x[3] + x[7] - x[8] + 1.0; - grad[1] = -x[0] - x[4] + 1.0; + grad[0] = 0.0; + grad[1] = 0.0; grad[2] = 0.0; - grad[3] = -x[0] - x[4] + 1.0; - grad[4] = -x[1] - x[3] + x[7] - x[8] + 1.0; + grad[3] = 1.0; + grad[4] = 1.0; grad[5] = 0.0; grad[6] = 0.0; - grad[7] = x[0] + x[4] - 1.0; - grad[8] = -x[0] - x[4] + 1.0; - grad[9] = x[1] + x[3] - x[7] + x[8] - 1.0; - grad[10] = x[0] + x[4]; + grad[7] = 0.0; + grad[8] = -1.0; + grad[9] = 0.0; + grad[10] = 0.0; grad[11] = 0.0; - grad[12] = x[0] + x[4]; - grad[13] = x[1] + x[3] - x[7] + x[8] - 1.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = -x[0] - x[4]; - grad[17] = x[0] + x[4]; + grad[12] = 0.0; + grad[13] = 0.0; + grad[14] = -1.0; + grad[15] = 1.0 - x[1]; + grad[16] = 1.0 - x[0]; + grad[17] = 0.0; grad[18] = 0.0; - grad[19] = -1.00; - grad[20] = 0.0; - grad[21] = -1.00; + grad[19] = 0.0; + grad[20] = x[1] - 1.0; + grad[21] = x[0]; grad[22] = 0.0; - grad[23] = 1.00; - grad[24] = 1.00; - grad[25] = 2.00; - grad[26] = -1.00; + grad[23] = 0.0; + grad[24] = 0.0; + grad[25] = 0.0; + grad[26] = -1.0; grad[27] = 0.0; grad[28] = 0.0; grad[29] = 0.0; grad[30] = 0.0; grad[31] = 0.0; - grad[32] = -1.00; + grad[32] = 1.0; grad[33] = 0.0; grad[34] = 0.0; grad[35] = 0.0; grad[36] = 0.0; - grad[37] = 0.0; + grad[37] = -1.0; grad[38] = 0.0; grad[39] = 0.0; grad[40] = 0.0; - grad[41] = 0.0; - grad[42] = -1.00; + grad[41] = 0.50; + grad[42] = 0.0; grad[43] = 0.0; - grad[44] = 0.0; + grad[44] = 0.50; grad[45] = 0.0; - grad[46] = 0.0; + grad[46] = -0.50; grad[47] = 0.0; grad[48] = 0.0; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = -1.00; - grad[53] = 0.0; - grad[54] = x[2]; - grad[55] = x[4]; - grad[56] = x[0] - 1.0; - grad[57] = x[4]; - grad[58] = x[1] + x[3] - x[7] + x[8] - 1.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = -x[4]; - grad[62] = x[4]; - grad[63] = -x[2]; - grad[64] = -x[4]; - grad[65] = -x[0]; - grad[66] = -x[4]; - grad[67] = -x[1] - x[3] + x[7] - x[8] + 1.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = x[4]; - grad[71] = -x[4]; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 1.00; - grad[75] = 1.00; - grad[76] = 0.0; - grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = 0.0; - grad[80] = 1.00; - grad[81] = 0.0; - grad[82] = 0.0; - grad[83] = 0.0; - grad[84] = -1.00; - grad[85] = 0.0; - grad[86] = 0.0; - grad[87] = 0.0; - grad[88] = 0.0; - grad[89] = 0.0; - grad[90] = 0.0; - grad[91] = 0.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = 0.0; - grad[95] = 0.0; - grad[96] = 0.0; - grad[97] = 0.0; - grad[98] = -1.00; - grad[99] = 0.0; - grad[100] = 0.500; - grad[101] = 0.0; - grad[102] = 0.0; - grad[103] = 0.0; - grad[104] = 0.0; - grad[105] = 0.0; - grad[106] = 0.0; - grad[107] = 0.0; - grad[108] = 0.0; - grad[109] = -0.500; - grad[110] = 0.0; - grad[111] = 0.0; - grad[112] = 0.0; - grad[113] = 0.0; - grad[114] = 0.0; - grad[115] = 0.0; - grad[116] = 0.0; + grad[49] = -0.50; } return; };
    -
    [docs]/** - Inequality constraints for ilm +
    [docs]/** + Inequality constraints for ilm_mp */ -void ilm_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + 0.5*x[0]*x[1] - 0.5*x[0] - 0.5*x[2]); - result[1] = ( eps_sf + -0.5*x[0] + 0.5*x[3]); - result[2] = ( eps_sf + x[0] - 1.0); - result[3] = ( eps_sf + -0.5*x[0]*x[1] + 0.5*x[2] - 0.5*x[3]); - result[4] = ( eps_sf + 0.5*x[0]*x[1] - 0.5*x[0] + 0.5*x[2]); - result[5] = ( eps_sf + -0.5*x[0] - 0.5*x[3]); - result[6] = ( eps_sf + x[0] - 1.0); - result[7] = ( eps_sf + -0.5*x[0]*x[1] - 0.5*x[2] + 0.5*x[3]); +void ilm_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + 0.5*x[2] - 0.5*x[3] - 0.5*x[0] + 0.5*x[1]); + result[1] = ( eps_sf + 0.5*x[2] + 0.5*x[3] - 0.5*x[0] + 0.5*x[1]); + result[2] = ( eps_sf + -x[1]); + result[3] = ( eps_sf + -x[2]); + result[4] = ( eps_sf + x[0] - 1.0); + result[5] = ( eps_sf + -0.5*x[2] - 0.5*x[3] - 0.5*x[0] - 0.5*x[1]); if (grad) { - grad[0] = 0.5*x[1] - 0.5; - grad[1] = 0.5*x[0]; - grad[2] = -0.500; - grad[3] = 0.0; - grad[4] = -0.500; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = 0.500; - grad[8] = 1.00; - grad[9] = 0.0; + grad[0] = -0.50; + grad[1] = 0.50; + grad[2] = 0.50; + grad[3] = -0.50; + grad[4] = -0.50; + grad[5] = 0.50; + grad[6] = 0.50; + grad[7] = 0.50; + grad[8] = 0.0; + grad[9] = -1.0; grad[10] = 0.0; grad[11] = 0.0; - grad[12] = -0.5*x[1]; - grad[13] = -0.5*x[0]; - grad[14] = 0.500; - grad[15] = -0.500; - grad[16] = 0.5*x[1] - 0.5; - grad[17] = 0.5*x[0]; - grad[18] = 0.500; + grad[12] = 0.0; + grad[13] = 0.0; + grad[14] = -1.0; + grad[15] = 0.0; + grad[16] = 1.0; + grad[17] = 0.0; + grad[18] = 0.0; grad[19] = 0.0; - grad[20] = -0.500; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -0.500; - grad[24] = 1.00; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = -0.5*x[1]; - grad[29] = -0.5*x[0]; - grad[30] = -0.500; - grad[31] = 0.500; + grad[20] = -0.50; + grad[21] = -0.50; + grad[22] = -0.50; + grad[23] = -0.50; } return; };
    -
    [docs]/** - Inequality constraints for ness +
    [docs]/** + Inequality constraints for g_mp */ -void ness_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -0.25*x[0]*x[1] - 0.75*x[1]*x[4] + x[1] - 0.25*x[2] + x[4] - 1.0); - result[1] = ( eps_sf + 0.25*x[0]*x[1] + 0.75*x[1]*x[4] - x[1] + 0.25*x[2]); - result[2] = ( eps_sf + -x[4]); - result[3] = ( eps_sf + -0.25*x[0]*x[1] + x[0] - 0.75*x[1]*x[4] + x[1] + 0.75*x[2] - 1.0); - result[4] = ( eps_sf + 0.25*x[0]*x[1] + 0.75*x[1]*x[4] - x[1] - 0.75*x[2]); - result[5] = ( eps_sf + -x[0]); - result[6] = ( eps_sf + 0.25*x[0] + x[3] - 0.75*x[4] - 1.0); - result[7] = ( eps_sf + -0.25*x[0] + 0.75*x[4]); - result[8] = ( eps_sf + -x[3]); +void g_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf - x[2]*x[0] + x[2] - x[0]*x[1] + x[0] + x[1] - 1.0); + result[1] = ( eps_sf + x[2]*x[0] + x[0]*x[1] - x[0]); + result[2] = ( eps_sf - x[2]); + result[3] = ( eps_sf - x[1]); + result[4] = ( eps_sf - 1.0 + x[3]); + result[5] = ( eps_sf - x[3]); if (grad) { - grad[0] = -0.25*x[1]; - grad[1] = -0.25*x[0] - 0.75*x[4] + 1.0; - grad[2] = -0.250; + grad[0] = -x[2] - x[1] + 1.0; + grad[1] = 1.0 - x[0]; + grad[2] = 1.0 - x[0]; grad[3] = 0.0; - grad[4] = 1.0 - 0.75*x[1]; - grad[5] = 0.25*x[1]; - grad[6] = 0.25*x[0] + 0.75*x[4] - 1.0; - grad[7] = 0.250; + grad[4] = x[2] + x[1] - 1.0; + grad[5] = x[0]; + grad[6] = x[0]; + grad[7] = 0.0; grad[8] = 0.0; - grad[9] = 0.75*x[1]; - grad[10] = 0.0; + grad[9] = 0.0; + grad[10] = -1.0; grad[11] = 0.0; grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = -1.00; - grad[15] = 1.0 - 0.25*x[1]; - grad[16] = -0.25*x[0] - 0.75*x[4] + 1.0; - grad[17] = 0.750; + grad[13] = -1.0; + grad[14] = 0.0; + grad[15] = 0.0; + grad[16] = 0.0; + grad[17] = 0.0; grad[18] = 0.0; - grad[19] = -0.75*x[1]; - grad[20] = 0.25*x[1]; - grad[21] = 0.25*x[0] + 0.75*x[4] - 1.0; - grad[22] = -0.750; - grad[23] = 0.0; - grad[24] = 0.75*x[1]; - grad[25] = -1.00; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.250; - grad[31] = 0.0; - grad[32] = 0.0; - grad[33] = 1.00; - grad[34] = -0.750; - grad[35] = -0.250; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = 0.0; - grad[39] = 0.750; - grad[40] = 0.0; - grad[41] = 0.0; - grad[42] = 0.0; - grad[43] = -1.00; - grad[44] = 0.0; - } + grad[19] = 1.0; + grad[20] = 0.0; + grad[21] = 0.0; + grad[22] = 0.0; + grad[23] = -1.0; + } return; };
    -
    [docs]/** - Inequality constraints for lct +
    [docs]/** + Inequality constraints for ep_mp */ -void lct_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]); - result[1] = ( eps_sf + x[0] - 1.0); +void ep_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0] + x[1]); + result[1] = ( eps_sf + x[0] - x[1] - 1.0); + result[2] = ( eps_sf + -x[0] - x[1]); + result[3] = ( eps_sf + x[0] + x[1] - 1.0); if (grad) { - grad[0] = -1.00; - grad[1] = 1.00; + grad[0] = -1.0; + grad[1] = 1.0; + grad[2] = 1.0; + grad[3] = -1.0; + grad[4] = -1.0; + grad[5] = -1.0; + grad[6] = 1.0; + grad[7] = 1.0; } return; };
    -
    [docs]/** - Inequality constraints for kals +
    [docs]/** + Inequality constraints for ctd_mp */ -void kals_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]); - result[1] = ( eps_sf + x[0] - 1.0); +void ctd_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[2] - 1.0); + result[1] = ( eps_sf + -x[2]); + result[2] = ( eps_sf + x[1]*x[0] - x[0]); + result[3] = ( eps_sf + -x[1]*x[0] + x[1] + x[0] - 1.0); + result[4] = ( eps_sf + -x[1]); if (grad) { - grad[0] = -1.00; - grad[1] = 1.00; + grad[0] = 0.0; + grad[1] = 0.0; + grad[2] = 1.0; + grad[3] = 0.0; + grad[4] = 0.0; + grad[5] = -1.0; + grad[6] = x[1] - 1.0; + grad[7] = x[0]; + grad[8] = 0.0; + grad[9] = 1.0 - x[1]; + grad[10] = 1.0 - x[0]; + grad[11] = 0.0; + grad[12] = 0.0; + grad[13] = -1.0; + grad[14] = 0.0; } return; -};
    +}
    -
    [docs]/** - Inequality constraints for mel +
    [docs]/** + Inequality constraints for chl_mp */ -void mel_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[1]); - result[1] = ( eps_sf + x[1] - 1.0); - result[2] = ( eps_sf + -x[0]*x[2] - x[0]*x[3] + x[0] + x[2] + x[3] - 1.0); - result[3] = ( eps_sf + x[0]*x[2] + x[0]*x[3] - x[0]); - result[4] = ( eps_sf + -x[2]); - result[5] = ( eps_sf + -x[3]); - result[6] = ( eps_sf + x[1] - 0.5*x[2] - 0.5*x[3]); - result[7] = ( eps_sf + -x[1] + 0.5*x[2] + 0.5*x[3] - 1.0); +void chl_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[3]*x[5] - x[3]*x[0] + x[3] - x[5]*x[4] + x[5]*x[1] - x[5] + x[4]*x[0] - x[4] - x[0]*x[1] + x[0] + x[1] - 1.0); + result[1] = ( eps_sf + -x[3]*x[5] + x[3]*x[0] + x[5]*x[4] - x[5]*x[1] + x[5] - x[4]*x[0] + x[0]*x[1] - x[0]); + result[2] = ( eps_sf + x[4] - x[1]); + result[3] = ( eps_sf + -0.25*x[2]*x[6] - 0.25*x[3]*x[5] - x[3]*x[0] + x[3] + 0.25*x[5]*x[4] - 0.25*x[5]*x[1] + 0.25*x[5] - 0.25*x[6]*x[4] - 0.25*x[6]*x[1] + 0.25*x[6] + x[0] - 1.0); + result[4] = ( eps_sf + -x[3]); + result[5] = ( eps_sf + 0.25*x[2]*x[6] + 0.25*x[3]*x[5] + x[3]*x[0] - 0.25*x[5]*x[4] + 0.25*x[5]*x[1] - 0.25*x[5] + 0.25*x[6]*x[4] + 0.25*x[6]*x[1] - 0.25*x[6] - x[0]); + result[6] = ( eps_sf + x[2]*x[6] - x[2]*x[0] + x[2] + x[6]*x[4] + x[6]*x[1] - x[6] - x[4]*x[0] + x[4] - x[0]*x[1] + x[0] + x[1] - 1.0); + result[7] = ( eps_sf + -x[2]*x[6] + x[2]*x[0] - x[6]*x[4] - x[6]*x[1] + x[6] + x[4]*x[0] + x[0]*x[1] - x[0]); + result[8] = ( eps_sf + -x[2]); + result[9] = ( eps_sf + -x[4] - x[1]); + result[10] = ( eps_sf + 0.5*x[2] + x[1] - 1.0); + result[11] = ( eps_sf + -0.5*x[2] - x[1]); if (grad) { - grad[0] = 0.0; - grad[1] = -1.00; + grad[0] = -x[3] + x[4] - x[1] + 1.0; + grad[1] = x[5] - x[0] + 1.0; grad[2] = 0.0; - grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = 1.00; + grad[3] = x[5] - x[0] + 1.0; + grad[4] = -x[5] + x[0] - 1.0; + grad[5] = x[3] - x[4] + x[1] - 1.0; grad[6] = 0.0; - grad[7] = 0.0; - grad[8] = -x[2] - x[3] + 1.0; + grad[7] = x[3] - x[4] + x[1] - 1.0; + grad[8] = -x[5] + x[0]; grad[9] = 0.0; - grad[10] = 1.0 - x[0]; - grad[11] = 1.0 - x[0]; - grad[12] = x[2] + x[3] - 1.0; + grad[10] = -x[5] + x[0]; + grad[11] = x[5] - x[0]; + grad[12] = -x[3] + x[4] - x[1] + 1.0; grad[13] = 0.0; - grad[14] = x[0]; - grad[15] = x[0]; + grad[14] = 0.0; + grad[15] = -1.0; grad[16] = 0.0; grad[17] = 0.0; - grad[18] = -1.00; + grad[18] = 1.0; grad[19] = 0.0; grad[20] = 0.0; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -1.00; - grad[24] = 0.0; - grad[25] = 1.00; - grad[26] = -0.500; - grad[27] = -0.500; + grad[21] = 1.0 - x[3]; + grad[22] = -0.25*x[5] - 0.25*x[6]; + grad[23] = -0.25*x[6]; + grad[24] = -0.25*x[5] - x[0] + 1.0; + grad[25] = 0.25*x[5] - 0.25*x[6]; + grad[26] = -0.25*x[3] + 0.25*x[4] - 0.25*x[1] + 0.25; + grad[27] = -0.25*x[2] - 0.25*x[4] - 0.25*x[1] + 0.25; grad[28] = 0.0; - grad[29] = -1.00; - grad[30] = 0.500; - grad[31] = 0.500; + grad[29] = 0.0; + grad[30] = 0.0; + grad[31] = -1.0; + grad[32] = 0.0; + grad[33] = 0.0; + grad[34] = 0.0; + grad[35] = x[3] - 1.0; + grad[36] = 0.25*x[5] + 0.25*x[6]; + grad[37] = 0.25*x[6]; + grad[38] = 0.25*x[5] + x[0]; + grad[39] = -0.25*x[5] + 0.25*x[6]; + grad[40] = 0.25*x[3] - 0.25*x[4] + 0.25*x[1] - 0.25; + grad[41] = 0.25*x[2] + 0.25*x[4] + 0.25*x[1] - 0.25; + grad[42] = -x[2] - x[4] - x[1] + 1.0; + grad[43] = x[6] - x[0] + 1.0; + grad[44] = x[6] - x[0] + 1.0; + grad[45] = 0.0; + grad[46] = x[6] - x[0] + 1.0; + grad[47] = 0.0; + grad[48] = x[2] + x[4] + x[1] - 1.0; + grad[49] = x[2] + x[4] + x[1] - 1.0; + grad[50] = -x[6] + x[0]; + grad[51] = -x[6] + x[0]; + grad[52] = 0.0; + grad[53] = -x[6] + x[0]; + grad[54] = 0.0; + grad[55] = -x[2] - x[4] - x[1] + 1.0; + grad[56] = 0.0; + grad[57] = 0.0; + grad[58] = -1.0; + grad[59] = 0.0; + grad[60] = 0.0; + grad[61] = 0.0; + grad[62] = 0.0; + grad[63] = 0.0; + grad[64] = -1.0; + grad[65] = 0.0; + grad[66] = 0.0; + grad[67] = -1.0; + grad[68] = 0.0; + grad[69] = 0.0; + grad[70] = 0.0; + grad[71] = 1.0; + grad[72] = 0.50; + grad[73] = 0.0; + grad[74] = 0.0; + grad[75] = 0.0; + grad[76] = 0.0; + grad[77] = 0.0; + grad[78] = -1.0; + grad[79] = -0.50; + grad[80] = 0.0; + grad[81] = 0.0; + grad[82] = 0.0; + grad[83] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for hb +
    [docs]/** + Inequality constraints for cd_mp */ -void hb_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[3] - 1.0); - result[1] = ( eps_sf + x[3]*x[4] - x[3]); - result[2] = ( eps_sf + -x[3]*x[4]); - result[3] = ( eps_sf + x[0] - x[8] - 1.0); - result[4] = ( eps_sf + -x[0] + x[8]); - result[5] = ( eps_sf + -x[0]*x[1] - x[0]*x[6] - x[0]*x[7] + x[0] + x[1]*x[9] + x[1] + x[6]*x[9] + x[6] + x[7]*x[9] + x[7] - x[9] - 1.0); - result[6] = ( eps_sf + x[0]*x[1] + x[0]*x[6] + x[0]*x[7] - x[0] - x[1]*x[9] - x[6]*x[9] - x[7]*x[9] + x[9]); - result[7] = ( eps_sf + -x[1]); - result[8] = ( eps_sf + -x[6]); - result[9] = ( eps_sf + -x[7]); - result[10] = ( eps_sf + -x[5]); - result[11] = ( eps_sf + -x[0]*x[2] - x[0]*x[5] + x[0] - x[1]*x[9] + x[2] + x[5] - x[6]*x[9] - x[7]*x[9] + 1.5*x[8] + x[9] - 1.0); - result[12] = ( eps_sf + x[0]*x[2] + x[0]*x[5] - x[0] + x[1]*x[9] + x[6]*x[9] + x[7]*x[9] - 1.5*x[8] - x[9]); - result[13] = ( eps_sf + -x[2]); - result[14] = ( eps_sf + 0.5*x[1] - 0.5*x[2] + 0.25*x[3] + 0.5*x[6] + 0.5*x[7] - 1.0); - result[15] = ( eps_sf + -0.5*x[1] + 0.5*x[2] - 0.25*x[3] - 0.5*x[6] - 0.5*x[7]); - result[16] = ( eps_sf + x[7] - 1.0); - result[17] = ( eps_sf + -x[7]); +void cd_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0]); + result[1] = ( eps_sf + x[0] - 1.0); + result[2] = ( eps_sf + -x[1]); + result[3] = ( eps_sf + -x[2]); + result[4] = ( eps_sf + x[2] - 1.0); if (grad) { - grad[0] = 0.0; + grad[0] = -1.0; grad[1] = 0.0; grad[2] = 0.0; - grad[3] = 1.00; + grad[3] = 1.0; grad[4] = 0.0; grad[5] = 0.0; grad[6] = 0.0; - grad[7] = 0.0; + grad[7] = -1.0; grad[8] = 0.0; grad[9] = 0.0; grad[10] = 0.0; - grad[11] = 0.0; + grad[11] = -1.0; grad[12] = 0.0; - grad[13] = x[4] - 1.0; - grad[14] = x[3]; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = 0.0; + grad[13] = 0.0; + grad[14] = 1.0; + } + + return; +};
    + +
    [docs]/** + Inequality constraints for bi_mp +*/ +void bi_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf - x[3]*x[0] + x[3] - 3.0*x[1]*x[0] + x[1] + 2.0/3.0*x[5] - x[4]*x[0] + x[4] - x[0]*x[2] + x[0] + x[2] - 1.0); + result[1] = ( eps_sf - x[1]); + result[2] = ( eps_sf + x[3]*x[0] + 3.0*x[1]*x[0] - 2.0/3.0*x[5] + x[4]*x[0] + x[0]*x[2] - x[0]); + result[3] = ( eps_sf - x[3]); + result[4] = ( eps_sf - x[4]); + result[5] = ( eps_sf - x[2]); + result[6] = ( eps_sf + x[1] - 1.0/3.0*x[5] + x[0] - 1.0); + result[7] = ( eps_sf - x[1]); + result[8] = ( eps_sf + 1.0/3.0*x[5] - x[0]); + result[9] = ( eps_sf + 0.5*x[3] + 0.5*x[2] - 0.5); + result[10] = ( eps_sf - 0.5*x[3] - 0.5*x[2] - 0.5); + result[11] = ( eps_sf + x[4] - 1.0); + result[12] = ( eps_sf - x[4]); + + if (grad) { + grad[0] = -x[3] - 3.0*x[1] - x[4] - x[2] + 1.0; + grad[1] = 1.0 - 3.0*x[0]; + grad[2] = 1.0 - x[0]; + grad[3] = 1.0 - x[0]; + grad[4] = 1.0 - x[0]; + grad[5] = 2.0/3.0; + grad[6] = 0.0; + grad[7] = -1.0; + grad[8] = 0.0; + grad[9] = 0.0; + grad[10] = 0.0; + grad[11] = 0.0; + grad[12] = x[3] + 3.0*x[1] + x[4] + x[2] - 1.0; + grad[13] = 3.0*x[0]; + grad[14] = x[0]; + grad[15] = x[0]; + grad[16] = x[0]; + grad[17] = -2.0/3.0; grad[18] = 0.0; grad[19] = 0.0; grad[20] = 0.0; - grad[21] = 0.0; + grad[21] = -1.0; grad[22] = 0.0; - grad[23] = -x[4]; - grad[24] = -x[3]; + grad[23] = 0.0; + grad[24] = 0.0; grad[25] = 0.0; grad[26] = 0.0; grad[27] = 0.0; - grad[28] = 0.0; + grad[28] = -1.0; grad[29] = 0.0; - grad[30] = 1.00; + grad[30] = 0.0; grad[31] = 0.0; - grad[32] = 0.0; + grad[32] = -1.0; grad[33] = 0.0; grad[34] = 0.0; grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = -1.00; + grad[36] = 1.0; + grad[37] = 1.0; + grad[38] = 0.0; grad[39] = 0.0; - grad[40] = -1.00; - grad[41] = 0.0; + grad[40] = 0.0; + grad[41] = -1.0/3.0; grad[42] = 0.0; - grad[43] = 0.0; + grad[43] = -1.0; grad[44] = 0.0; grad[45] = 0.0; grad[46] = 0.0; grad[47] = 0.0; - grad[48] = 1.00; + grad[48] = -1.0; grad[49] = 0.0; - grad[50] = -x[1] - x[6] - x[7] + 1.0; - grad[51] = -x[0] + x[9] + 1.0; + grad[50] = 0.0; + grad[51] = 0.0; grad[52] = 0.0; - grad[53] = 0.0; + grad[53] = 1.0/3.0; grad[54] = 0.0; grad[55] = 0.0; - grad[56] = -x[0] + x[9] + 1.0; - grad[57] = -x[0] + x[9] + 1.0; + grad[56] = 0.50; + grad[57] = 0.50; grad[58] = 0.0; - grad[59] = x[1] + x[6] + x[7] - 1.0; - grad[60] = x[1] + x[6] + x[7] - 1.0; - grad[61] = x[0] - x[9]; - grad[62] = 0.0; - grad[63] = 0.0; + grad[59] = 0.0; + grad[60] = 0.0; + grad[61] = 0.0; + grad[62] = -0.50; + grad[63] = -0.50; grad[64] = 0.0; grad[65] = 0.0; - grad[66] = x[0] - x[9]; - grad[67] = x[0] - x[9]; + grad[66] = 0.0; + grad[67] = 0.0; grad[68] = 0.0; - grad[69] = -x[1] - x[6] - x[7] + 1.0; - grad[70] = 0.0; - grad[71] = -1.00; + grad[69] = 0.0; + grad[70] = 1.0; + grad[71] = 0.0; grad[72] = 0.0; grad[73] = 0.0; grad[74] = 0.0; grad[75] = 0.0; - grad[76] = 0.0; + grad[76] = -1.0; grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = 0.0; - grad[80] = 0.0; - grad[81] = 0.0; - grad[82] = 0.0; - grad[83] = 0.0; - grad[84] = 0.0; - grad[85] = 0.0; - grad[86] = -1.00; - grad[87] = 0.0; - grad[88] = 0.0; - grad[89] = 0.0; - grad[90] = 0.0; - grad[91] = 0.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = 0.0; - grad[95] = 0.0; - grad[96] = 0.0; - grad[97] = -1.00; - grad[98] = 0.0; - grad[99] = 0.0; - grad[100] = 0.0; - grad[101] = 0.0; - grad[102] = 0.0; - grad[103] = 0.0; - grad[104] = 0.0; - grad[105] = -1.00; - grad[106] = 0.0; - grad[107] = 0.0; - grad[108] = 0.0; - grad[109] = 0.0; - grad[110] = -x[2] - x[5] + 1.0; - grad[111] = -x[9]; - grad[112] = 1.0 - x[0]; - grad[113] = 0.0; - grad[114] = 0.0; - grad[115] = 1.0 - x[0]; - grad[116] = -x[9]; - grad[117] = -x[9]; - grad[118] = 1.50; - grad[119] = -x[1] - x[6] - x[7] + 1.0; - grad[120] = x[2] + x[5] - 1.0; - grad[121] = x[9]; - grad[122] = x[0]; - grad[123] = 0.0; - grad[124] = 0.0; - grad[125] = x[0]; - grad[126] = x[9]; - grad[127] = x[9]; - grad[128] = -1.50; - grad[129] = x[1] + x[6] + x[7] - 1.0; - grad[130] = 0.0; - grad[131] = 0.0; - grad[132] = -1.00; - grad[133] = 0.0; - grad[134] = 0.0; - grad[135] = 0.0; - grad[136] = 0.0; - grad[137] = 0.0; - grad[138] = 0.0; - grad[139] = 0.0; - grad[140] = 0.0; - grad[141] = 0.500; - grad[142] = -0.500; - grad[143] = 0.250; - grad[144] = 0.0; - grad[145] = 0.0; - grad[146] = 0.500; - grad[147] = 0.500; - grad[148] = 0.0; - grad[149] = 0.0; - grad[150] = 0.0; - grad[151] = -0.500; - grad[152] = 0.500; - grad[153] = -0.250; - grad[154] = 0.0; - grad[155] = 0.0; - grad[156] = -0.500; - grad[157] = -0.500; - grad[158] = 0.0; - grad[159] = 0.0; - grad[160] = 0.0; - grad[161] = 0.0; - grad[162] = 0.0; - grad[163] = 0.0; - grad[164] = 0.0; - grad[165] = 0.0; - grad[166] = 0.0; - grad[167] = 1.00; - grad[168] = 0.0; - grad[169] = 0.0; - grad[170] = 0.0; - grad[171] = 0.0; - grad[172] = 0.0; - grad[173] = 0.0; - grad[174] = 0.0; - grad[175] = 0.0; - grad[176] = 0.0; - grad[177] = -1.00; - grad[178] = 0.0; - grad[179] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for bi -*/ -void bi_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] - x[0]*x[2] - x[0]*x[3] + x[0] + x[1] + x[2] + x[3] + 2.0/3.0*x[4] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0] - 2.0/3.0*x[4]); - result[2] = ( eps_sf + -x[2]); - result[3] = ( eps_sf + -x[3]); - result[4] = ( eps_sf + -x[1]); - result[5] = ( eps_sf + x[0] - 1.0/3.0*x[4] - 1.0); - result[6] = ( eps_sf + -x[0] + 1.0/3.0*x[4]); - result[7] = ( eps_sf + 0.5*x[1] + 0.5*x[2] - 0.5); - result[8] = ( eps_sf + -0.5*x[1] - 0.5*x[2] - 0.5); - result[9] = ( eps_sf + x[3] - 1.0); - result[10] = ( eps_sf + -x[3]); - - if (grad) { - grad[0] = -x[1] - x[2] - x[3] + 1.0; - grad[1] = 1.0 - x[0]; - grad[2] = 1.0 - x[0]; - grad[3] = 1.0 - x[0]; - grad[4] = 2.0/3.0; - grad[5] = x[1] + x[2] + x[3] - 1.0; - grad[6] = x[0]; - grad[7] = x[0]; - grad[8] = x[0]; - grad[9] = -2.0/3.0; - grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = -1.00; - grad[13] = 0.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = -1.00; - grad[19] = 0.0; - grad[20] = 0.0; - grad[21] = -1.00; - grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 0.0; - grad[25] = 1.00; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = -1.0/3.0; - grad[30] = -1.00; - grad[31] = 0.0; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = 1.0/3.0; - grad[35] = 0.0; - grad[36] = 0.500; - grad[37] = 0.500; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = -0.500; - grad[42] = -0.500; - grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 1.00; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = 0.0; - grad[53] = -1.00; - grad[54] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for ep -*/ -void ep_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0] + x[1]); - result[1] = ( eps_sf + x[0] - x[1] - 1.0); - result[2] = ( eps_sf + -x[0] - x[1]); - result[3] = ( eps_sf + x[0] + x[1] - 1.0); - - if (grad) { - grad[0] = -1.00; - grad[1] = 1.00; - grad[2] = 1.00; - grad[3] = -1.00; - grad[4] = -1.00; - grad[5] = -1.00; - grad[6] = 1.00; - grad[7] = 1.00; - } - - return; -};
    -
    [docs]/** - Inequality constraints for cd +
    [docs]/** + Inequality constraints for fper_S11 */ -void cd_alk_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]); +void fper_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -1.0*x[0]); result[1] = ( eps_sf + x[0] - 1.0); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + x[1] - 1.0); if (grad) { - grad[0] = -1.00; - grad[1] = 0.0; - grad[2] = 1.00; - grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = -1.00; - grad[6] = 0.0; - grad[7] = 1.00; + grad[0] = -1.0; + grad[1] = 1.0; } return; };
    -
    [docs]/** - Inequality constraints for liq +
    [docs]/** + local minimization for clinopyroxene */ -void liq_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - x[10]*(-x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0) - 2./3.*x[11]*(-x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9]) - 1./6.*x[12]*(x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 3.0) - 1./3.*x[13]*(-x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9]) + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 1.0); - result[1] = ( eps_sf + -x[10]*x[1] + x[10] - 2./3.*x[11]*x[1] + 1./6.*x[12]*x[1] - 1./3.*x[13]*x[1] - x[1]); - result[2] = ( eps_sf + -x[0]*x[10] - 2./3.*x[0]*x[11] + 1./6.*x[0]*x[12] - 1./3.*x[0]*x[13] - x[0] + x[10]); - result[3] = ( eps_sf + -x[10]*x[4] - 2./3.*x[11]*x[4] + x[11] + 1./6.*x[12]*x[4] - 1./3.*x[13]*x[4] - x[4]); - result[4] = ( eps_sf + -x[10]*x[5] - 2./3.*x[11]*x[5] + 1./6.*x[12]*x[5] - 1./3.*x[13]*x[5] - x[5]); - result[5] = ( eps_sf + -x[10]*x[6] - 2./3.*x[11]*x[6] + 1./6.*x[12]*x[6] - 1./3.*x[13]*x[6] - x[6]); - result[6] = ( eps_sf + -x[10]*x[7] - 2./3.*x[11]*x[7] + 1./6.*x[12]*x[7] - 1./3.*x[13]*x[7] - x[7]); - result[7] = ( eps_sf + -x[10]*x[8] - 2./3.*x[11]*x[8] + 1./6.*x[12]*x[8] - 1./3.*x[13]*x[8] + x[13] - x[8]); - result[8] = ( eps_sf + -x[11]); - result[9] = ( eps_sf + -x[10]); - result[10] = ( eps_sf + -x[12]); - result[11] = ( eps_sf + -x[13]); - result[12] = ( eps_sf + -x[10]*(x[2] + x[3]) - 2./3.*x[11]*(x[2] + x[3]) + 1./6.*x[12]*(x[2] + x[3]) + 0.5*x[12] - 1./3.*x[13]*(x[2] + x[3]) - x[2] - x[3]); - result[13] = ( eps_sf + x[10]*x[9] + 2./3.*x[11]*x[9] - 1./6.*x[12]*x[9] + 1./3.*x[13]*x[9] + x[9] - 1.0); - result[14] = ( eps_sf + -x[10]*x[9] - 2./3.*x[11]*x[9] + 1./6.*x[12]*x[9] - 1./3.*x[13]*x[9] - x[9]); - result[15] = ( eps_sf + x[10]*x[9] + 2./3.*x[11]*x[9] - 1./6.*x[12]*x[9] + 1./3.*x[13]*x[9] + x[9] - 1.0); - result[16] = ( eps_sf + 2.0*x[12] - 4.0*x[2]*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0)); - result[17] = ( eps_sf + -4.0*x[3]*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0)); - result[18] = ( eps_sf + -x[0]*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0) + x[10]); - result[19] = ( eps_sf + x[10] - x[1]*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0)); - result[20] = ( eps_sf + 2.0*x[10] + 2.0*x[12] - (x[0] + x[1] + 4.0*x[2] + 4.0*x[3])*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0)); +void cpx_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[8]*x[4] - x[8]*x[0] + x[8] - x[3]*x[4] - x[3]*x[0] + x[3] + x[4]*x[7] - x[4]*x[1] + x[4] + x[7]*x[0] - x[7] - x[0]*x[1] + x[0] + x[1] - 1.0); + result[1] = ( eps_sf + x[8]*x[4] + x[8]*x[0] + x[3]*x[4] + x[3]*x[0] - x[4]*x[7] + x[4]*x[1] - x[4] - x[7]*x[0] + x[0]*x[1] - x[0]); + result[2] = ( eps_sf + x[6] + x[5] - x[8] - x[3] + 2.0*x[7] - x[1]); + result[3] = ( eps_sf + -x[5]); + result[4] = ( eps_sf + -x[6]); + result[5] = ( eps_sf + -x[7]); + result[6] = ( eps_sf + x[8]*x[4] + x[3]*x[4] + x[2]*x[0] - x[2] - x[4]*x[7] + x[4]*x[1] - x[4]); + result[7] = ( eps_sf + -x[8]*x[4] - x[3]*x[4] - x[2]*x[0] + x[4]*x[7] - x[4]*x[1] + x[4]); + result[8] = ( eps_sf + x[8] + x[3] + x[2] - 1.0); + result[9] = ( eps_sf + -x[3]); + result[10] = ( eps_sf + -x[8]); + result[11] = ( eps_sf + 0.5*x[1] - 1.0); + result[12] = ( eps_sf + -0.5*x[1]); if (grad) { - grad[0] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[1] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[2] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[3] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[4] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[5] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[6] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[7] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[8] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[9] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[10] = x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 1.0; - grad[11] = 2./3.*x[0] + 2./3.*x[1] + 2./3.*x[2] + 2./3.*x[3] + 2./3.*x[4] + 2./3.*x[5] + 2./3.*x[6] + 2./3.*x[7] + 2./3.*x[8] + 2./3.*x[9]; - grad[12] = -1./6.*x[0] - 1./6.*x[1] - 1./6.*x[2] - 1./6.*x[3] - 1./6.*x[4] - 1./6.*x[5] - 1./6.*x[6] - 1./6.*x[7] - 1./6.*x[8] - 1./6.*x[9] + 0.5; - grad[13] = 1./3.*x[0] + 1./3.*x[1] + 1./3.*x[2] + 1./3.*x[3] + 1./3.*x[4] + 1./3.*x[5] + 1./3.*x[6] + 1./3.*x[7] + 1./3.*x[8] + 1./3.*x[9]; + grad[0] = -x[8] - x[3] + x[7] - x[1] + 1.0; + grad[1] = -x[4] - x[0] + 1.0; + grad[2] = 0.0; + grad[3] = -x[4] - x[0] + 1.0; + grad[4] = -x[8] - x[3] + x[7] - x[1] + 1.0; + grad[5] = 0.0; + grad[6] = 0.0; + grad[7] = x[4] + x[0] - 1.0; + grad[8] = -x[4] - x[0] + 1.0; + grad[9] = x[8] + x[3] - x[7] + x[1] - 1.0; + grad[10] = x[4] + x[0]; + grad[11] = 0.0; + grad[12] = x[4] + x[0]; + grad[13] = x[8] + x[3] - x[7] + x[1] - 1.0; grad[14] = 0.0; - grad[15] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[16] = 0.0; - grad[17] = 0.0; + grad[15] = 0.0; + grad[16] = -x[4] - x[0]; + grad[17] = x[4] + x[0]; grad[18] = 0.0; - grad[19] = 0.0; + grad[19] = -1.0; grad[20] = 0.0; - grad[21] = 0.0; + grad[21] = -1.0; grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 1.0 - x[1]; - grad[25] = -2./3.*x[1]; - grad[26] = 1./6.*x[1]; - grad[27] = -1./3.*x[1]; - grad[28] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; + grad[23] = 1.0; + grad[24] = 1.0; + grad[25] = 2.0; + grad[26] = -1.0; + grad[27] = 0.0; + grad[28] = 0.0; grad[29] = 0.0; grad[30] = 0.0; grad[31] = 0.0; - grad[32] = 0.0; + grad[32] = -1.0; grad[33] = 0.0; grad[34] = 0.0; grad[35] = 0.0; grad[36] = 0.0; grad[37] = 0.0; - grad[38] = 1.0 - x[0]; - grad[39] = -2./3.*x[0]; - grad[40] = 1./6.*x[0]; - grad[41] = -1./3.*x[0]; - grad[42] = 0.0; + grad[38] = 0.0; + grad[39] = 0.0; + grad[40] = 0.0; + grad[41] = 0.0; + grad[42] = -1.0; grad[43] = 0.0; grad[44] = 0.0; grad[45] = 0.0; - grad[46] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; + grad[46] = 0.0; grad[47] = 0.0; grad[48] = 0.0; grad[49] = 0.0; grad[50] = 0.0; grad[51] = 0.0; - grad[52] = -x[4]; - grad[53] = 1.0 - 2./3.*x[4]; - grad[54] = 1./6.*x[4]; - grad[55] = -1./3.*x[4]; - grad[56] = 0.0; - grad[57] = 0.0; - grad[58] = 0.0; + grad[52] = -1.0; + grad[53] = 0.0; + grad[54] = x[2]; + grad[55] = x[4]; + grad[56] = x[0] - 1.0; + grad[57] = x[4]; + grad[58] = x[8] + x[3] - x[7] + x[1] - 1.0; grad[59] = 0.0; grad[60] = 0.0; - grad[61] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[62] = 0.0; - grad[63] = 0.0; - grad[64] = 0.0; - grad[65] = 0.0; - grad[66] = -x[5]; - grad[67] = -2./3.*x[5]; - grad[68] = 1./6.*x[5]; - grad[69] = -1./3.*x[5]; - grad[70] = 0.0; - grad[71] = 0.0; + grad[61] = -x[4]; + grad[62] = x[4]; + grad[63] = -x[2]; + grad[64] = -x[4]; + grad[65] = -x[0]; + grad[66] = -x[4]; + grad[67] = -x[8] - x[3] + x[7] - x[1] + 1.0; + grad[68] = 0.0; + grad[69] = 0.0; + grad[70] = x[4]; + grad[71] = -x[4]; grad[72] = 0.0; grad[73] = 0.0; - grad[74] = 0.0; - grad[75] = 0.0; - grad[76] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; + grad[74] = 1.0; + grad[75] = 1.0; + grad[76] = 0.0; grad[77] = 0.0; grad[78] = 0.0; grad[79] = 0.0; - grad[80] = -x[6]; - grad[81] = -2./3.*x[6]; - grad[82] = 1./6.*x[6]; - grad[83] = -1./3.*x[6]; - grad[84] = 0.0; + grad[80] = 1.0; + grad[81] = 0.0; + grad[82] = 0.0; + grad[83] = 0.0; + grad[84] = -1.0; grad[85] = 0.0; grad[86] = 0.0; grad[87] = 0.0; grad[88] = 0.0; grad[89] = 0.0; grad[90] = 0.0; - grad[91] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; + grad[91] = 0.0; grad[92] = 0.0; grad[93] = 0.0; - grad[94] = -x[7]; - grad[95] = -2./3.*x[7]; - grad[96] = 1./6.*x[7]; - grad[97] = -1./3.*x[7]; - grad[98] = 0.0; + grad[94] = 0.0; + grad[95] = 0.0; + grad[96] = 0.0; + grad[97] = 0.0; + grad[98] = -1.0; grad[99] = 0.0; - grad[100] = 0.0; + grad[100] = 0.50; grad[101] = 0.0; grad[102] = 0.0; grad[103] = 0.0; grad[104] = 0.0; grad[105] = 0.0; - grad[106] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; + grad[106] = 0.0; grad[107] = 0.0; - grad[108] = -x[8]; - grad[109] = -2./3.*x[8]; - grad[110] = 1./6.*x[8]; - grad[111] = 1.0 - 1./3.*x[8]; + grad[108] = 0.0; + grad[109] = -0.50; + grad[110] = 0.0; + grad[111] = 0.0; grad[112] = 0.0; grad[113] = 0.0; grad[114] = 0.0; grad[115] = 0.0; grad[116] = 0.0; - grad[117] = 0.0; - grad[118] = 0.0; - grad[119] = 0.0; - grad[120] = 0.0; - grad[121] = 0.0; - grad[122] = 0.0; - grad[123] = -1.0; - grad[124] = 0.0; - grad[125] = 0.0; - grad[126] = 0.0; - grad[127] = 0.0; - grad[128] = 0.0; - grad[129] = 0.0; - grad[130] = 0.0; - grad[131] = 0.0; - grad[132] = 0.0; - grad[133] = 0.0; - grad[134] = 0.0; - grad[135] = 0.0; - grad[136] = -1.0; - grad[137] = 0.0; - grad[138] = 0.0; - grad[139] = 0.0; - grad[140] = 0.0; - grad[141] = 0.0; - grad[142] = 0.0; - grad[143] = 0.0; - grad[144] = 0.0; - grad[145] = 0.0; - grad[146] = 0.0; - grad[147] = 0.0; - grad[148] = 0.0; - grad[149] = 0.0; - grad[150] = 0.0; - grad[151] = 0.0; - grad[152] = -1.0; - grad[153] = 0.0; - grad[154] = 0.0; - grad[155] = 0.0; - grad[156] = 0.0; - grad[157] = 0.0; - grad[158] = 0.0; - grad[159] = 0.0; - grad[160] = 0.0; - grad[161] = 0.0; - grad[162] = 0.0; - grad[163] = 0.0; - grad[164] = 0.0; - grad[165] = 0.0; - grad[166] = 0.0; - grad[167] = -1.0; - grad[168] = 0.0; - grad[169] = 0.0; - grad[170] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[171] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[172] = 0.0; - grad[173] = 0.0; - grad[174] = 0.0; - grad[175] = 0.0; - grad[176] = 0.0; - grad[177] = 0.0; - grad[178] = -x[2] - x[3]; - grad[179] = -2./3.*x[2] - 2./3.*x[3]; - grad[180] = 1./6.*x[2] + 1./6.*x[3] + 0.5; - grad[181] = -1./3.*x[2] - 1./3.*x[3]; - grad[182] = 0.0; - grad[183] = 0.0; - grad[184] = 0.0; - grad[185] = 0.0; - grad[186] = 0.0; - grad[187] = 0.0; - grad[188] = 0.0; - grad[189] = 0.0; - grad[190] = 0.0; - grad[191] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[192] = x[9]; - grad[193] = 2./3.*x[9]; - grad[194] = -1./6.*x[9]; - grad[195] = 1./3.*x[9]; - grad[196] = 0.0; - grad[197] = 0.0; - grad[198] = 0.0; - grad[199] = 0.0; - grad[200] = 0.0; - grad[201] = 0.0; - grad[202] = 0.0; - grad[203] = 0.0; - grad[204] = 0.0; - grad[205] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[206] = -x[9]; - grad[207] = -2./3.*x[9]; - grad[208] = 1./6.*x[9]; - grad[209] = -1./3.*x[9]; - grad[210] = 0.0; - grad[211] = 0.0; - grad[212] = 0.0; - grad[213] = 0.0; - grad[214] = 0.0; - grad[215] = 0.0; - grad[216] = 0.0; - grad[217] = 0.0; - grad[218] = 0.0; - grad[219] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; - grad[220] = x[9]; - grad[221] = 2./3.*x[9]; - grad[222] = -1./6.*x[9]; - grad[223] = 1./3.*x[9]; - grad[224] = 0.0; - grad[225] = 0.0; - grad[226] = -4.0*x[10] - 2.66666666666667*x[11] + 2./3.*x[12] - 1.33333333333333*x[13] - 4.0; - grad[227] = 0.0; - grad[228] = 0.0; - grad[229] = 0.0; - grad[230] = 0.0; - grad[231] = 0.0; - grad[232] = 0.0; - grad[233] = 0.0; - grad[234] = -4.0*x[2]; - grad[235] = -2.66666666666667*x[2]; - grad[236] = 2./3.*x[2] + 2.0; - grad[237] = -1.33333333333333*x[2]; - grad[238] = 0.0; - grad[239] = 0.0; - grad[240] = 0.0; - grad[241] = -4.0*x[10] - 2.66666666666667*x[11] + 2./3.*x[12] - 1.33333333333333*x[13] - 4.0; - grad[242] = 0.0; - grad[243] = 0.0; - grad[244] = 0.0; - grad[245] = 0.0; - grad[246] = 0.0; - grad[247] = 0.0; - grad[248] = -4.0*x[3]; - grad[249] = -2.66666666666667*x[3]; - grad[250] = 2./3.*x[3]; - grad[251] = -1.33333333333333*x[3]; - grad[252] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[253] = 0.0; - grad[254] = 0.0; - grad[255] = 0.0; - grad[256] = 0.0; - grad[257] = 0.0; - grad[258] = 0.0; - grad[259] = 0.0; - grad[260] = 0.0; - grad[261] = 0.0; - grad[262] = 1.0 - x[0]; - grad[263] = -2./3.*x[0]; - grad[264] = 1./6.*x[0]; - grad[265] = -1./3.*x[0]; - grad[266] = 0.0; - grad[267] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[268] = 0.0; - grad[269] = 0.0; - grad[270] = 0.0; - grad[271] = 0.0; - grad[272] = 0.0; - grad[273] = 0.0; - grad[274] = 0.0; - grad[275] = 0.0; - grad[276] = 1.0 - x[1]; - grad[277] = -2./3.*x[1]; - grad[278] = 1./6.*x[1]; - grad[279] = -1./3.*x[1]; - grad[280] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[281] = -x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; - grad[282] = -4.0*x[10] - 2.66666666666667*x[11] + 2./3.*x[12] - 1.33333333333333*x[13] - 4.0; - grad[283] = -4.0*x[10] - 2.66666666666667*x[11] + 2./3.*x[12] - 1.33333333333333*x[13] - 4.0; - grad[284] = 0.0; - grad[285] = 0.0; - grad[286] = 0.0; - grad[287] = 0.0; - grad[288] = 0.0; - grad[289] = 0.0; - grad[290] = -x[0] - x[1] - 4.0*x[2] - 4.0*x[3] + 2.0; - grad[291] = -2./3.*x[0] - 2./3.*x[1] - 2.66666666666667*x[2] - 2.66666666666667*x[3]; - grad[292] = 1./6.*x[0] + 1./6.*x[1] + 2./3.*x[2] + 2./3.*x[3] + 2.0; - grad[293] = -1./3.*x[0] - 1./3.*x[1] - 1.33333333333333*x[2] - 1.33333333333333*x[3]; } return; -};
    +};
    + -
    [docs]/** - Inequality constraints for fl +
    [docs]/** + local minimization for epidote */ -void fl_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] + x[1] + x[2] - 1.0); - result[1] = ( eps_sf + -x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -x[2]); - result[4] = ( eps_sf + x[2] - 1.0); +void ep_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0] + x[1]); + result[1] = ( eps_sf + x[0] - x[1] - 1.0); + result[2] = ( eps_sf + -x[0] - x[1]); + result[3] = ( eps_sf + x[0] + x[1] - 1.0); if (grad) { - grad[0] = 1.0; + grad[0] = -1.0; grad[1] = 1.0; grad[2] = 1.0; grad[3] = -1.0; - grad[4] = 0.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = -1.0; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = 0.0; - grad[11] = -1.0; - grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = 1.0; + grad[4] = -1.0; + grad[5] = -1.0; + grad[6] = 1.0; + grad[7] = 1.0; } return; };
    -
    [docs]/** - Inequality constraints for fsp + +
    [docs]/** + local minimization for fluid */ -void fsp_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + -x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -0.25*x[0] - 0.25); - result[4] = ( eps_sf + 0.25*x[0] - 0.75); +void fl_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[6] + x[3] + x[2] + x[9] + x[5] + x[4] + x[8] + x[1] + x[7] + x[0] - 1.0); + result[1] = ( eps_sf + -x[1]); + result[2] = ( eps_sf + -x[0]); + result[3] = ( eps_sf + -x[2]); + result[4] = ( eps_sf + -x[3]); + result[5] = ( eps_sf + -x[4]); + result[6] = ( eps_sf + -x[5]); + result[7] = ( eps_sf + -x[6]); + result[8] = ( eps_sf + -x[7]); + result[9] = ( eps_sf + -x[8]); + result[10] = ( eps_sf + -x[9]); + result[11] = ( eps_sf + x[9] - 1.0); if (grad) { grad[0] = 1.0; grad[1] = 1.0; - grad[2] = -1.0; - grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = -1.0; - grad[6] = -0.2500; - grad[7] = 0.0; - grad[8] = 0.2500; - grad[9] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for spn -*/ -void spn_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + 1./3.*x[0]*x[3] + 1./3.*x[0] - 1./3.*x[3] - 2./3.*x[4] - 1./3.); - result[1] = ( eps_sf + -1./3.*x[0]*x[3] - 1./3.*x[0] - 2./3.*x[5]); - result[2] = ( eps_sf + -2./3.*x[1]*x[2] - 2./3.*x[1]*x[3] + 2./3.*x[1] + 1./3.*x[3] + 2./3.*x[4] + 2./3.*x[5] + 2./3.*x[6] - 2./3.); - result[3] = ( eps_sf + 2./3.*x[1]*x[2] + 2./3.*x[1]*x[3] - 2./3.*x[1] - 2./3.*x[6]); - result[4] = ( eps_sf + 1./3.*x[0]*x[3] + 1./3.*x[0] - 1./3.*x[3] + 1./3.*x[4] - 1./3.); - result[5] = ( eps_sf + -1./3.*x[0]*x[3] - 1./3.*x[0] + 1./3.*x[5]); - result[6] = ( eps_sf + -2./3.*x[1]*x[2] - 2./3.*x[1]*x[3] + 2./3.*x[1] + x[2] + 0.833333333333333*x[3] - 1./3.*x[4] - 1./3.*x[5] - 1./3.*x[6] - 2./3.); - result[7] = ( eps_sf + 2./3.*x[1]*x[2] + 2./3.*x[1]*x[3] - 2./3.*x[1] + 1./3.*x[6]); - result[8] = ( eps_sf + -x[2]); - result[9] = ( eps_sf + -0.5*x[3]); - - if (grad) { - grad[0] = 1./3.*x[3] + 1./3.; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = 1./3.*x[0] - 1./3.; - grad[4] = -2./3.; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = -1./3.*x[3] - 1./3.; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = -1./3.*x[0]; - grad[11] = 0.0; - grad[12] = -2./3.; + grad[2] = 1.0; + grad[3] = 1.0; + grad[4] = 1.0; + grad[5] = 1.0; + grad[6] = 1.0; + grad[7] = 1.0; + grad[8] = 1.0; + grad[9] = 1.0; + grad[10] = 0.0; + grad[11] = -1.0; + grad[12] = 0.0; grad[13] = 0.0; grad[14] = 0.0; - grad[15] = -2./3.*x[2] - 2./3.*x[3] + 2./3.; - grad[16] = -2./3.*x[1]; - grad[17] = 1./3. - 2./3.*x[1]; - grad[18] = 2./3.; - grad[19] = 2./3.; - grad[20] = 2./3.; + grad[15] = 0.0; + grad[16] = 0.0; + grad[17] = 0.0; + grad[18] = 0.0; + grad[19] = 0.0; + grad[20] = -1.0; grad[21] = 0.0; - grad[22] = 2./3.*x[2] + 2./3.*x[3] - 2./3.; - grad[23] = 2./3.*x[1]; - grad[24] = 2./3.*x[1]; + grad[22] = 0.0; + grad[23] = 0.0; + grad[24] = 0.0; grad[25] = 0.0; grad[26] = 0.0; - grad[27] = -2./3.; - grad[28] = 1./3.*x[3] + 1./3.; + grad[27] = 0.0; + grad[28] = 0.0; grad[29] = 0.0; grad[30] = 0.0; - grad[31] = 1./3.*x[0] - 1./3.; - grad[32] = 1./3.; + grad[31] = 0.0; + grad[32] = -1.0; grad[33] = 0.0; grad[34] = 0.0; - grad[35] = -1./3.*x[3] - 1./3.; + grad[35] = 0.0; grad[36] = 0.0; grad[37] = 0.0; - grad[38] = -1./3.*x[0]; + grad[38] = 0.0; grad[39] = 0.0; - grad[40] = 1./3.; + grad[40] = 0.0; grad[41] = 0.0; grad[42] = 0.0; - grad[43] = -2./3.*x[2] - 2./3.*x[3] + 2./3.; - grad[44] = 1.0 - 2./3.*x[1]; - grad[45] = 0.833333333333333 - 2./3.*x[1]; - grad[46] = -1./3.; - grad[47] = -1./3.; - grad[48] = -1./3.; + grad[43] = -1.0; + grad[44] = 0.0; + grad[45] = 0.0; + grad[46] = 0.0; + grad[47] = 0.0; + grad[48] = 0.0; grad[49] = 0.0; - grad[50] = 2./3.*x[2] + 2./3.*x[3] - 2./3.; - grad[51] = 2./3.*x[1]; - grad[52] = 2./3.*x[1]; + grad[50] = 0.0; + grad[51] = 0.0; + grad[52] = 0.0; grad[53] = 0.0; - grad[54] = 0.0; - grad[55] = 1./3.; + grad[54] = -1.0; + grad[55] = 0.0; grad[56] = 0.0; grad[57] = 0.0; - grad[58] = -1.0; + grad[58] = 0.0; grad[59] = 0.0; grad[60] = 0.0; grad[61] = 0.0; grad[62] = 0.0; grad[63] = 0.0; grad[64] = 0.0; - grad[65] = 0.0; - grad[66] = -0.50; + grad[65] = -1.0; + grad[66] = 0.0; grad[67] = 0.0; grad[68] = 0.0; grad[69] = 0.0; + grad[70] = 0.0; + grad[71] = 0.0; + grad[72] = 0.0; + grad[73] = 0.0; + grad[74] = 0.0; + grad[75] = 0.0; + grad[76] = -1.0; + grad[77] = 0.0; + grad[78] = 0.0; + grad[79] = 0.0; + grad[80] = 0.0; + grad[81] = 0.0; + grad[82] = 0.0; + grad[83] = 0.0; + grad[84] = 0.0; + grad[85] = 0.0; + grad[86] = 0.0; + grad[87] = -1.0; + grad[88] = 0.0; + grad[89] = 0.0; + grad[90] = 0.0; + grad[91] = 0.0; + grad[92] = 0.0; + grad[93] = 0.0; + grad[94] = 0.0; + grad[95] = 0.0; + grad[96] = 0.0; + grad[97] = 0.0; + grad[98] = -1.0; + grad[99] = 0.0; + grad[100] = 0.0; + grad[101] = 0.0; + grad[102] = 0.0; + grad[103] = 0.0; + grad[104] = 0.0; + grad[105] = 0.0; + grad[106] = 0.0; + grad[107] = 0.0; + grad[108] = 0.0; + grad[109] = -1.0; + grad[110] = 0.0; + grad[111] = 0.0; + grad[112] = 0.0; + grad[113] = 0.0; + grad[114] = 0.0; + grad[115] = 0.0; + grad[116] = 0.0; + grad[117] = 0.0; + grad[118] = 0.0; + grad[119] = 1.0; } return; };
    -
    [docs]/** - Inequality constraints for g -*/ -void g_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] - x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + x[2] + x[3] + 2.0*x[4] - 1.0); - result[4] = ( eps_sf + -x[3]); - result[5] = ( eps_sf + -x[2]); - result[6] = ( eps_sf + -x[4]); - result[7] = ( eps_sf + -x[4]); + +
    [docs]/** + local minimization for garnet +*/ +void g_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[1]*x[0] + x[1] + x[0] - 1.0); + result[1] = ( eps_sf + x[1]*x[0] - x[0]); + result[2] = ( eps_sf + -x[1]); + result[3] = ( eps_sf + x[3] + x[2] + 2.0*x[4] - 1.0); + result[4] = ( eps_sf + -x[3]); + result[5] = ( eps_sf + -x[2]); + result[6] = ( eps_sf + -x[4]); if (grad) { grad[0] = 1.0 - x[1]; @@ -2151,96 +1530,66 @@

    Source code for NLopt_opt_function.c

             grad[32] = 0.0;
             grad[33] = 0.0;
             grad[34] = -1.0;
    -        grad[35] = 0.0;
    -        grad[36] = 0.0;
    -        grad[37] = 0.0;
    -        grad[38] = 0.0;
    -        grad[39] = -1.0;
         }
     
         return;
     };
    -
    [docs]/** - Inequality constraints for ol -*/ -void ol_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - x[2] - 1.0); - result[1] = ( eps_sf + -x[0] + x[2]); - result[2] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] + x[2] - 1.0); - result[3] = ( eps_sf + x[0]*x[1] - x[0] - x[2]); - result[4] = ( eps_sf + -x[1]); - - if (grad) { - grad[0] = 1.0; - grad[1] = 0.0; - grad[2] = -1.0; - grad[3] = -1.0; - grad[4] = 0.0; - grad[5] = 1.0; - grad[6] = 1.0 - x[1]; - grad[7] = 1.0 - x[0]; - grad[8] = 1.0; - grad[9] = x[1] - 1.0; - grad[10] = x[0]; - grad[11] = -1.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - } - - return; -};
    -
    [docs]/** - Inequality constraints for opx +
    [docs]/** + local minimization for hornblende */ -void opx_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] + x[0]*x[5] - x[0]*x[7] + x[0] - x[1]*x[3] + x[1] + x[3]*x[5] - x[3]*x[7] + x[3] - x[5] + x[7] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] - x[0]*x[5] + x[0]*x[7] - x[0] + x[1]*x[3] - x[3]*x[5] + x[3]*x[7] - x[3]); - result[2] = ( eps_sf + -x[1] + x[4] + 2.0*x[5] + x[6] - x[7]); - result[3] = ( eps_sf + -x[4]); - result[4] = ( eps_sf + -x[6]); - result[5] = ( eps_sf + -x[5]); - result[6] = ( eps_sf + -x[0]*x[2] - x[0]*x[7] + x[0] + x[1]*x[3] + x[2] - x[3]*x[5] + x[3]*x[7] - x[3] + x[7] - 1.0); - result[7] = ( eps_sf + x[0]*x[2] + x[0]*x[7] - x[0] - x[1]*x[3] + x[3]*x[5] - x[3]*x[7] + x[3]); - result[8] = ( eps_sf + -x[2]); +void hb_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[3] - 1.0); + result[1] = ( eps_sf + x[3]*x[4] - x[3]); + result[2] = ( eps_sf + -x[3]*x[4]); + result[3] = ( eps_sf + -x[8] + x[0] - 1.0); + result[4] = ( eps_sf + x[8] - x[0]); + result[5] = ( eps_sf + x[9]*x[6] + x[9]*x[7] + x[9]*x[1] - x[9] - x[6]*x[0] + x[6] - x[7]*x[0] + x[7] - x[0]*x[1] + x[0] + x[1] - 1.0); + result[6] = ( eps_sf + -x[9]*x[6] - x[9]*x[7] - x[9]*x[1] + x[9] + x[6]*x[0] + x[7]*x[0] + x[0]*x[1] - x[0]); + result[7] = ( eps_sf + -x[1]); + result[8] = ( eps_sf + -x[6]); result[9] = ( eps_sf + -x[7]); - result[10] = ( eps_sf + 0.5*x[1] - 1.0); - result[11] = ( eps_sf + -0.5*x[1]); + result[10] = ( eps_sf + -x[5]); + result[11] = ( eps_sf + 1.5*x[8] - x[9]*x[6] - x[9]*x[7] - x[9]*x[1] + x[9] - x[5]*x[0] + x[5] - x[0]*x[2] + x[0] + x[2] - 1.0); + result[12] = ( eps_sf + -1.5*x[8] + x[9]*x[6] + x[9]*x[7] + x[9]*x[1] - x[9] + x[5]*x[0] + x[0]*x[2] - x[0]); + result[13] = ( eps_sf + -x[2]); + result[14] = ( eps_sf + 0.25*x[3] + 0.5*x[6] + 0.5*x[7] + 0.5*x[1] - 0.5*x[2] - 1.0); + result[15] = ( eps_sf + -0.25*x[3] - 0.5*x[6] - 0.5*x[7] - 0.5*x[1] + 0.5*x[2]); + result[16] = ( eps_sf + x[7] - 1.0); if (grad) { - grad[0] = -x[1] + x[5] - x[7] + 1.0; - grad[1] = -x[0] - x[3] + 1.0; + grad[0] = 0.0; + grad[1] = 0.0; grad[2] = 0.0; - grad[3] = -x[1] + x[5] - x[7] + 1.0; + grad[3] = 1.0; grad[4] = 0.0; - grad[5] = x[0] + x[3] - 1.0; + grad[5] = 0.0; grad[6] = 0.0; - grad[7] = -x[0] - x[3] + 1.0; - grad[8] = x[1] - x[5] + x[7] - 1.0; - grad[9] = x[0] + x[3]; + grad[7] = 0.0; + grad[8] = 0.0; + grad[9] = 0.0; grad[10] = 0.0; - grad[11] = x[1] - x[5] + x[7] - 1.0; + grad[11] = 0.0; grad[12] = 0.0; - grad[13] = -x[0] - x[3]; - grad[14] = 0.0; - grad[15] = x[0] + x[3]; + grad[13] = x[4] - 1.0; + grad[14] = x[3]; + grad[15] = 0.0; grad[16] = 0.0; - grad[17] = -1.0; + grad[17] = 0.0; grad[18] = 0.0; grad[19] = 0.0; - grad[20] = 1.0; - grad[21] = 2.0; - grad[22] = 1.0; - grad[23] = -1.0; - grad[24] = 0.0; + grad[20] = 0.0; + grad[21] = 0.0; + grad[22] = 0.0; + grad[23] = -x[4]; + grad[24] = -x[3]; grad[25] = 0.0; grad[26] = 0.0; grad[27] = 0.0; - grad[28] = -1.0; + grad[28] = 0.0; grad[29] = 0.0; - grad[30] = 0.0; + grad[30] = 1.0; grad[31] = 0.0; grad[32] = 0.0; grad[33] = 0.0; @@ -2250,38 +1599,38 @@

    Source code for NLopt_opt_function.c

             grad[37] = 0.0;
             grad[38] = -1.0;
             grad[39] = 0.0;
    -        grad[40] = 0.0;
    +        grad[40] = -1.0;
             grad[41] = 0.0;
             grad[42] = 0.0;
             grad[43] = 0.0;
             grad[44] = 0.0;
    -        grad[45] = -1.0;
    +        grad[45] = 0.0;
             grad[46] = 0.0;
             grad[47] = 0.0;
    -        grad[48] = -x[2] - x[7] + 1.0;
    -        grad[49] = x[3];
    -        grad[50] = 1.0 - x[0];
    -        grad[51] = x[1] - x[5] + x[7] - 1.0;
    +        grad[48] = 1.0;
    +        grad[49] = 0.0;
    +        grad[50] = -x[6] - x[7] - x[1] + 1.0;
    +        grad[51] = x[9] - x[0] + 1.0;
             grad[52] = 0.0;
    -        grad[53] = -x[3];
    +        grad[53] = 0.0;
             grad[54] = 0.0;
    -        grad[55] = -x[0] + x[3] + 1.0;
    -        grad[56] = x[2] + x[7] - 1.0;
    -        grad[57] = -x[3];
    -        grad[58] = x[0];
    -        grad[59] = -x[1] + x[5] - x[7] + 1.0;
    -        grad[60] = 0.0;
    -        grad[61] = x[3];
    +        grad[55] = 0.0;
    +        grad[56] = x[9] - x[0] + 1.0;
    +        grad[57] = x[9] - x[0] + 1.0;
    +        grad[58] = 0.0;
    +        grad[59] = x[6] + x[7] + x[1] - 1.0;
    +        grad[60] = x[6] + x[7] + x[1] - 1.0;
    +        grad[61] = -x[9] + x[0];
             grad[62] = 0.0;
    -        grad[63] = x[0] - x[3];
    +        grad[63] = 0.0;
             grad[64] = 0.0;
             grad[65] = 0.0;
    -        grad[66] = -1.0;
    -        grad[67] = 0.0;
    +        grad[66] = -x[9] + x[0];
    +        grad[67] = -x[9] + x[0];
             grad[68] = 0.0;
    -        grad[69] = 0.0;
    +        grad[69] = -x[6] - x[7] - x[1] + 1.0;
             grad[70] = 0.0;
    -        grad[71] = 0.0;
    +        grad[71] = -1.0;
             grad[72] = 0.0;
             grad[73] = 0.0;
             grad[74] = 0.0;
    @@ -2289,134 +1638,14 @@ 

    Source code for NLopt_opt_function.c

             grad[76] = 0.0;
             grad[77] = 0.0;
             grad[78] = 0.0;
    -        grad[79] = -1.0;
    -        grad[80] = 0.0;
    -        grad[81] = 0.50;
    -        grad[82] = 0.0;
    -        grad[83] = 0.0;
    -        grad[84] = 0.0;
    -        grad[85] = 0.0;
    -        grad[86] = 0.0;
    -        grad[87] = 0.0;
    -        grad[88] = 0.0;
    -        grad[89] = -0.50;
    -        grad[90] = 0.0;
    -        grad[91] = 0.0;
    -        grad[92] = 0.0;
    -        grad[93] = 0.0;
    -        grad[94] = 0.0;
    -        grad[95] = 0.0;
    -    }
    -
    -    return;
    -};
    - -
    [docs]/** - Inequality constraints for cpx -*/ -void cpx_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] - x[0]*x[3] + x[0]*x[7] - x[0]*x[8] + x[0] - x[1]*x[4] + x[1] - x[3]*x[4] + x[3] + x[4]*x[7] - x[4]*x[8] + x[4] - x[7] + x[8] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] + x[0]*x[3] - x[0]*x[7] + x[0]*x[8] - x[0] + x[1]*x[4] + x[3]*x[4] - x[4]*x[7] + x[4]*x[8] - x[4]); - result[2] = ( eps_sf + -x[1] - x[3] + x[5] + x[6] + 2.0*x[7] - x[8]); - result[3] = ( eps_sf + -x[5]); - result[4] = ( eps_sf + -x[6]); - result[5] = ( eps_sf + -x[7]); - result[6] = ( eps_sf + x[0]*x[2] + x[1]*x[4] - x[2] + x[3]*x[4] - x[4]*x[7] + x[4]*x[8] - x[4]); - result[7] = ( eps_sf + -x[0]*x[2] - x[1]*x[4] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]); - result[8] = ( eps_sf + x[2] + x[3] + x[8] - 1.0); - result[9] = ( eps_sf + -x[3]); - result[10] = ( eps_sf + -x[8]); - result[11] = ( eps_sf + 0.5*x[1] - 1.0); - result[12] = ( eps_sf + -0.5*x[1]); - - if (grad) { - grad[0] = -x[1] - x[3] + x[7] - x[8] + 1.0; - grad[1] = -x[0] - x[4] + 1.0; - grad[2] = 0.0; - grad[3] = -x[0] - x[4] + 1.0; - grad[4] = -x[1] - x[3] + x[7] - x[8] + 1.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = x[0] + x[4] - 1.0; - grad[8] = -x[0] - x[4] + 1.0; - grad[9] = x[1] + x[3] - x[7] + x[8] - 1.0; - grad[10] = x[0] + x[4]; - grad[11] = 0.0; - grad[12] = x[0] + x[4]; - grad[13] = x[1] + x[3] - x[7] + x[8] - 1.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = -x[0] - x[4]; - grad[17] = x[0] + x[4]; - grad[18] = 0.0; - grad[19] = -1.0; - grad[20] = 0.0; - grad[21] = -1.0; - grad[22] = 0.0; - grad[23] = 1.0; - grad[24] = 1.0; - grad[25] = 2.0; - grad[26] = -1.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = -1.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = 0.0; - grad[42] = -1.0; - grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = -1.0; - grad[53] = 0.0; - grad[54] = x[2]; - grad[55] = x[4]; - grad[56] = x[0] - 1.0; - grad[57] = x[4]; - grad[58] = x[1] + x[3] - x[7] + x[8] - 1.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = -x[4]; - grad[62] = x[4]; - grad[63] = -x[2]; - grad[64] = -x[4]; - grad[65] = -x[0]; - grad[66] = -x[4]; - grad[67] = -x[1] - x[3] + x[7] - x[8] + 1.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = x[4]; - grad[71] = -x[4]; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 1.0; - grad[75] = 1.0; - grad[76] = 0.0; - grad[77] = 0.0; - grad[78] = 0.0; grad[79] = 0.0; - grad[80] = 1.0; + grad[80] = 0.0; grad[81] = 0.0; grad[82] = 0.0; grad[83] = 0.0; - grad[84] = -1.0; + grad[84] = 0.0; grad[85] = 0.0; - grad[86] = 0.0; + grad[86] = -1.0; grad[87] = 0.0; grad[88] = 0.0; grad[89] = 0.0; @@ -2427,182 +1656,215 @@

    Source code for NLopt_opt_function.c

             grad[94] = 0.0;
             grad[95] = 0.0;
             grad[96] = 0.0;
    -        grad[97] = 0.0;
    -        grad[98] = -1.0;
    +        grad[97] = -1.0;
    +        grad[98] = 0.0;
             grad[99] = 0.0;
    -        grad[100] = 0.50;
    +        grad[100] = 0.0;
             grad[101] = 0.0;
             grad[102] = 0.0;
             grad[103] = 0.0;
             grad[104] = 0.0;
    -        grad[105] = 0.0;
    +        grad[105] = -1.0;
             grad[106] = 0.0;
             grad[107] = 0.0;
             grad[108] = 0.0;
    -        grad[109] = -0.50;
    -        grad[110] = 0.0;
    -        grad[111] = 0.0;
    -        grad[112] = 0.0;
    +        grad[109] = 0.0;
    +        grad[110] = -x[5] - x[2] + 1.0;
    +        grad[111] = -x[9];
    +        grad[112] = 1.0 - x[0];
             grad[113] = 0.0;
             grad[114] = 0.0;
    -        grad[115] = 0.0;
    -        grad[116] = 0.0;
    -    }
    -
    -    return;
    -};
    - -
    [docs]/** - Inequality constraints for ilm -*/ -void ilm_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + 0.5*x[0]*x[1] - 0.5*x[0] - 0.5*x[2]); - result[1] = ( eps_sf + -0.5*x[0] + 0.5*x[3]); - result[2] = ( eps_sf + x[0] - 1.0); - result[3] = ( eps_sf + -0.5*x[0]*x[1] + 0.5*x[2] - 0.5*x[3]); - result[4] = ( eps_sf + 0.5*x[0]*x[1] - 0.5*x[0] + 0.5*x[2]); - result[5] = ( eps_sf + -0.5*x[0] - 0.5*x[3]); - result[6] = ( eps_sf + x[0] - 1.0); - result[7] = ( eps_sf + -0.5*x[0]*x[1] - 0.5*x[2] + 0.5*x[3]); + grad[115] = 1.0 - x[0]; + grad[116] = -x[9]; + grad[117] = -x[9]; + grad[118] = 1.50; + grad[119] = -x[6] - x[7] - x[1] + 1.0; + grad[120] = x[5] + x[2] - 1.0; + grad[121] = x[9]; + grad[122] = x[0]; + grad[123] = 0.0; + grad[124] = 0.0; + grad[125] = x[0]; + grad[126] = x[9]; + grad[127] = x[9]; + grad[128] = -1.50; + grad[129] = x[6] + x[7] + x[1] - 1.0; + grad[130] = 0.0; + grad[131] = 0.0; + grad[132] = -1.0; + grad[133] = 0.0; + grad[134] = 0.0; + grad[135] = 0.0; + grad[136] = 0.0; + grad[137] = 0.0; + grad[138] = 0.0; + grad[139] = 0.0; + grad[140] = 0.0; + grad[141] = 0.50; + grad[142] = -0.50; + grad[143] = 0.250; + grad[144] = 0.0; + grad[145] = 0.0; + grad[146] = 0.50; + grad[147] = 0.50; + grad[148] = 0.0; + grad[149] = 0.0; + grad[150] = 0.0; + grad[151] = -0.50; + grad[152] = 0.50; + grad[153] = -0.250; + grad[154] = 0.0; + grad[155] = 0.0; + grad[156] = -0.50; + grad[157] = -0.50; + grad[158] = 0.0; + grad[159] = 0.0; + grad[160] = 0.0; + grad[161] = 0.0; + grad[162] = 0.0; + grad[163] = 0.0; + grad[164] = 0.0; + grad[165] = 0.0; + grad[166] = 0.0; + grad[167] = 1.0; + grad[168] = 0.0; + grad[169] = 0.0; + } + + return; +};
    + + +
    [docs]/** + local minimization for ilmenite +*/ +void ilm_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -0.5*x[0] - 0.5*x[1]); + result[1] = ( eps_sf + -0.5*x[0] + 0.5*x[1]); + result[2] = ( eps_sf + x[0] - 1.0); + result[3] = ( eps_sf + -0.5*x[0] + 0.5*x[1]); + result[4] = ( eps_sf + -0.5*x[0] - 0.5*x[1]); + result[5] = ( eps_sf + x[0] - 1.0); if (grad) { - grad[0] = 0.5*x[1] - 0.5; - grad[1] = 0.5*x[0]; + grad[0] = -0.50; + grad[1] = -0.50; grad[2] = -0.50; - grad[3] = 0.0; - grad[4] = -0.50; + grad[3] = 0.50; + grad[4] = 1.0; grad[5] = 0.0; - grad[6] = 0.0; + grad[6] = -0.50; grad[7] = 0.50; - grad[8] = 1.0; - grad[9] = 0.0; - grad[10] = 0.0; + grad[8] = -0.50; + grad[9] = -0.50; + grad[10] = 1.0; grad[11] = 0.0; - grad[12] = -0.5*x[1]; - grad[13] = -0.5*x[0]; - grad[14] = 0.50; - grad[15] = -0.50; - grad[16] = 0.5*x[1] - 0.5; - grad[17] = 0.5*x[0]; - grad[18] = 0.50; - grad[19] = 0.0; - grad[20] = -0.50; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -0.50; - grad[24] = 1.0; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = -0.5*x[1]; - grad[29] = -0.5*x[0]; - grad[30] = -0.50; - grad[31] = 0.50; } return; };
    -
    [docs]/** - Inequality constraints for hb + +
    [docs]/** + local minimization for liquid (melt) */ -void hb_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[3] - 1.0); - result[1] = ( eps_sf + x[3]*x[4] - x[3]); - result[2] = ( eps_sf + -x[3]*x[4]); - result[3] = ( eps_sf + x[0] - x[8] - 1.0); - result[4] = ( eps_sf + -x[0] + x[8]); - result[5] = ( eps_sf + -x[0]*x[1] - x[0]*x[6] - x[0]*x[7] + x[0] + x[1]*x[9] + x[1] + x[6]*x[9] + x[6] + x[7]*x[9] + x[7] - x[9] - 1.0); - result[6] = ( eps_sf + x[0]*x[1] + x[0]*x[6] + x[0]*x[7] - x[0] - x[1]*x[9] - x[6]*x[9] - x[7]*x[9] + x[9]); - result[7] = ( eps_sf + -x[1]); - result[8] = ( eps_sf + -x[6]); - result[9] = ( eps_sf + -x[7]); - result[10] = ( eps_sf + -x[5]); - result[11] = ( eps_sf + -x[0]*x[2] - x[0]*x[5] + x[0] - x[1]*x[9] + x[2] + x[5] - x[6]*x[9] - x[7]*x[9] + 1.5*x[8] + x[9] - 1.0); - result[12] = ( eps_sf + x[0]*x[2] + x[0]*x[5] - x[0] + x[1]*x[9] + x[6]*x[9] + x[7]*x[9] - 1.5*x[8] - x[9]); - result[13] = ( eps_sf + -x[2]); - result[14] = ( eps_sf + 0.5*x[1] - 0.5*x[2] + 0.25*x[3] + 0.5*x[6] + 0.5*x[7] - 1.0); - result[15] = ( eps_sf + -0.5*x[1] + 0.5*x[2] - 0.25*x[3] - 0.5*x[6] - 0.5*x[7]); - result[16] = ( eps_sf + x[7] - 1.0); - result[17] = ( eps_sf + -x[7]); +void liq_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[6] + x[3] + x[2] + x[10] + x[5] + x[4] + x[8] + x[1] + x[7] + x[0] - 0.25*x[9]*(-3.0*x[6] - 3.0*x[3] - 3.0*x[2] - 3.0*x[10] - 3.0*x[5] - 3.0*x[4] - 3.0*x[8] - 3.0*x[1] - 3.0*x[7] - 3.0*x[0] + 4.0) - 1.0); + result[1] = ( eps_sf + -0.75*x[1]*x[9] - x[1] + x[9]); + result[2] = ( eps_sf + -0.75*x[0]*x[9] - x[0] + x[9]); + result[3] = ( eps_sf + -0.75*x[4]*x[9] - x[4]); + result[4] = ( eps_sf + -0.75*x[5]*x[9] - x[5]); + result[5] = ( eps_sf + -0.75*x[6]*x[9] - x[6]); + result[6] = ( eps_sf + -0.75*x[7]*x[9] - x[7]); + result[7] = ( eps_sf + -0.75*x[8]*x[9] - x[8]); + result[8] = ( eps_sf + -x[9]); + result[9] = ( eps_sf + -x[3] - x[2] - 0.75*x[9]*(x[3] + x[2])); + result[10] = ( eps_sf + 0.75*x[10]*x[9] + x[10] - 1.0); + result[11] = ( eps_sf + -4.0*x[2]); + result[12] = ( eps_sf + -4.0*x[3]); + result[13] = ( eps_sf + -x[0]); + result[14] = ( eps_sf + -x[1]); + result[15] = ( eps_sf + -4.0*x[3] - 4.0*x[2] - x[1] - x[0]); + result[16] = ( eps_sf + -x[10]); + result[17] = ( eps_sf + x[10] - 1.0); if (grad) { - grad[0] = 0.0; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = 1.0; - grad[4] = 0.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = 0.0; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = 0.0; + grad[0] = 0.75*x[9] + 1.0; + grad[1] = 0.75*x[9] + 1.0; + grad[2] = 0.75*x[9] + 1.0; + grad[3] = 0.75*x[9] + 1.0; + grad[4] = 0.75*x[9] + 1.0; + grad[5] = 0.75*x[9] + 1.0; + grad[6] = 0.75*x[9] + 1.0; + grad[7] = 0.75*x[9] + 1.0; + grad[8] = 0.75*x[9] + 1.0; + grad[9] = 0.75*x[6] + 0.75*x[3] + 0.75*x[2] + 0.75*x[10] + 0.75*x[5] + 0.75*x[4] + 0.75*x[8] + 0.75*x[1] + 0.75*x[7] + 0.75*x[0] - 1.0; + grad[10] = 0.75*x[9] + 1.0; grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = x[4] - 1.0; - grad[14] = x[3]; + grad[12] = -0.75*x[9] - 1.0; + grad[13] = 0.0; + grad[14] = 0.0; grad[15] = 0.0; grad[16] = 0.0; grad[17] = 0.0; grad[18] = 0.0; grad[19] = 0.0; - grad[20] = 0.0; + grad[20] = 1.0 - 0.75*x[1]; grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -x[4]; - grad[24] = -x[3]; + grad[22] = -0.75*x[9] - 1.0; + grad[23] = 0.0; + grad[24] = 0.0; grad[25] = 0.0; grad[26] = 0.0; grad[27] = 0.0; grad[28] = 0.0; grad[29] = 0.0; - grad[30] = 1.0; - grad[31] = 0.0; + grad[30] = 0.0; + grad[31] = 1.0 - 0.75*x[0]; grad[32] = 0.0; grad[33] = 0.0; grad[34] = 0.0; grad[35] = 0.0; grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = -1.0; + grad[37] = -0.75*x[9] - 1.0; + grad[38] = 0.0; grad[39] = 0.0; - grad[40] = -1.0; + grad[40] = 0.0; grad[41] = 0.0; - grad[42] = 0.0; + grad[42] = -0.75*x[4]; grad[43] = 0.0; grad[44] = 0.0; grad[45] = 0.0; grad[46] = 0.0; grad[47] = 0.0; - grad[48] = 1.0; - grad[49] = 0.0; - grad[50] = -x[1] - x[6] - x[7] + 1.0; - grad[51] = -x[0] + x[9] + 1.0; + grad[48] = 0.0; + grad[49] = -0.75*x[9] - 1.0; + grad[50] = 0.0; + grad[51] = 0.0; grad[52] = 0.0; - grad[53] = 0.0; + grad[53] = -0.75*x[5]; grad[54] = 0.0; grad[55] = 0.0; - grad[56] = -x[0] + x[9] + 1.0; - grad[57] = -x[0] + x[9] + 1.0; + grad[56] = 0.0; + grad[57] = 0.0; grad[58] = 0.0; - grad[59] = x[1] + x[6] + x[7] - 1.0; - grad[60] = x[1] + x[6] + x[7] - 1.0; - grad[61] = x[0] - x[9]; + grad[59] = 0.0; + grad[60] = 0.0; + grad[61] = -0.75*x[9] - 1.0; grad[62] = 0.0; grad[63] = 0.0; - grad[64] = 0.0; + grad[64] = -0.75*x[6]; grad[65] = 0.0; - grad[66] = x[0] - x[9]; - grad[67] = x[0] - x[9]; + grad[66] = 0.0; + grad[67] = 0.0; grad[68] = 0.0; - grad[69] = -x[1] - x[6] - x[7] + 1.0; + grad[69] = 0.0; grad[70] = 0.0; - grad[71] = -1.0; + grad[71] = 0.0; grad[72] = 0.0; - grad[73] = 0.0; + grad[73] = -0.75*x[9] - 1.0; grad[74] = 0.0; - grad[75] = 0.0; + grad[75] = -0.75*x[7]; grad[76] = 0.0; grad[77] = 0.0; grad[78] = 0.0; @@ -2612,8 +1874,8 @@

    Source code for NLopt_opt_function.c

             grad[82] = 0.0;
             grad[83] = 0.0;
             grad[84] = 0.0;
    -        grad[85] = 0.0;
    -        grad[86] = -1.0;
    +        grad[85] = -0.75*x[9] - 1.0;
    +        grad[86] = -0.75*x[8];
             grad[87] = 0.0;
             grad[88] = 0.0;
             grad[89] = 0.0;
    @@ -2628,63 +1890,63 @@ 

    Source code for NLopt_opt_function.c

             grad[98] = 0.0;
             grad[99] = 0.0;
             grad[100] = 0.0;
    -        grad[101] = 0.0;
    -        grad[102] = 0.0;
    +        grad[101] = -0.75*x[9] - 1.0;
    +        grad[102] = -0.75*x[9] - 1.0;
             grad[103] = 0.0;
             grad[104] = 0.0;
    -        grad[105] = -1.0;
    +        grad[105] = 0.0;
             grad[106] = 0.0;
             grad[107] = 0.0;
    -        grad[108] = 0.0;
    +        grad[108] = -0.75*x[3] - 0.75*x[2];
             grad[109] = 0.0;
    -        grad[110] = -x[2] - x[5] + 1.0;
    -        grad[111] = -x[9];
    -        grad[112] = 1.0 - x[0];
    +        grad[110] = 0.0;
    +        grad[111] = 0.0;
    +        grad[112] = 0.0;
             grad[113] = 0.0;
             grad[114] = 0.0;
    -        grad[115] = 1.0 - x[0];
    -        grad[116] = -x[9];
    -        grad[117] = -x[9];
    -        grad[118] = 1.500;
    -        grad[119] = -x[1] - x[6] - x[7] + 1.0;
    -        grad[120] = x[2] + x[5] - 1.0;
    -        grad[121] = x[9];
    -        grad[122] = x[0];
    -        grad[123] = 0.0;
    +        grad[115] = 0.0;
    +        grad[116] = 0.0;
    +        grad[117] = 0.0;
    +        grad[118] = 0.0;
    +        grad[119] = 0.75*x[10];
    +        grad[120] = 0.75*x[9] + 1.0;
    +        grad[121] = 0.0;
    +        grad[122] = 0.0;
    +        grad[123] = -4.0;
             grad[124] = 0.0;
    -        grad[125] = x[0];
    -        grad[126] = x[9];
    -        grad[127] = x[9];
    -        grad[128] = -1.500;
    -        grad[129] = x[1] + x[6] + x[7] - 1.0;
    +        grad[125] = 0.0;
    +        grad[126] = 0.0;
    +        grad[127] = 0.0;
    +        grad[128] = 0.0;
    +        grad[129] = 0.0;
             grad[130] = 0.0;
             grad[131] = 0.0;
    -        grad[132] = -1.0;
    +        grad[132] = 0.0;
             grad[133] = 0.0;
             grad[134] = 0.0;
    -        grad[135] = 0.0;
    +        grad[135] = -4.0;
             grad[136] = 0.0;
             grad[137] = 0.0;
             grad[138] = 0.0;
             grad[139] = 0.0;
             grad[140] = 0.0;
    -        grad[141] = 0.50;
    -        grad[142] = -0.50;
    -        grad[143] = 0.2500;
    +        grad[141] = 0.0;
    +        grad[142] = 0.0;
    +        grad[143] = -1.0;
             grad[144] = 0.0;
             grad[145] = 0.0;
    -        grad[146] = 0.50;
    -        grad[147] = 0.50;
    +        grad[146] = 0.0;
    +        grad[147] = 0.0;
             grad[148] = 0.0;
             grad[149] = 0.0;
             grad[150] = 0.0;
    -        grad[151] = -0.50;
    -        grad[152] = 0.50;
    -        grad[153] = -0.2500;
    +        grad[151] = 0.0;
    +        grad[152] = 0.0;
    +        grad[153] = 0.0;
             grad[154] = 0.0;
    -        grad[155] = 0.0;
    -        grad[156] = -0.50;
    -        grad[157] = -0.50;
    +        grad[155] = -1.0;
    +        grad[156] = 0.0;
    +        grad[157] = 0.0;
             grad[158] = 0.0;
             grad[159] = 0.0;
             grad[160] = 0.0;
    @@ -2692,10 +1954,10 @@ 

    Source code for NLopt_opt_function.c

             grad[162] = 0.0;
             grad[163] = 0.0;
             grad[164] = 0.0;
    -        grad[165] = 0.0;
    -        grad[166] = 0.0;
    -        grad[167] = 1.0;
    -        grad[168] = 0.0;
    +        grad[165] = -1.0;
    +        grad[166] = -1.0;
    +        grad[167] = -4.0;
    +        grad[168] = -4.0;
             grad[169] = 0.0;
             grad[170] = 0.0;
             grad[171] = 0.0;
    @@ -2704,3977 +1966,847 @@ 

    Source code for NLopt_opt_function.c

             grad[174] = 0.0;
             grad[175] = 0.0;
             grad[176] = 0.0;
    -        grad[177] = -1.0;
    +        grad[177] = 0.0;
             grad[178] = 0.0;
             grad[179] = 0.0;
    +        grad[180] = 0.0;
    +        grad[181] = 0.0;
    +        grad[182] = 0.0;
    +        grad[183] = 0.0;
    +        grad[184] = 0.0;
    +        grad[185] = 0.0;
    +        grad[186] = -1.0;
    +        grad[187] = 0.0;
    +        grad[188] = 0.0;
    +        grad[189] = 0.0;
    +        grad[190] = 0.0;
    +        grad[191] = 0.0;
    +        grad[192] = 0.0;
    +        grad[193] = 0.0;
    +        grad[194] = 0.0;
    +        grad[195] = 0.0;
    +        grad[196] = 0.0;
    +        grad[197] = 1.0;
         }
     
         return;
     };
    -
    [docs]/** - Inequality constraints for bi + +
    [docs]/** + local minimization for olivine */ -void bi_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] - x[0]*x[2] - x[0]*x[3] + x[0] + x[1] + x[2] + x[3] + 2./3.*x[4] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0] - 2./3.*x[4]); - result[2] = ( eps_sf + -x[2]); - result[3] = ( eps_sf + -x[3]); +void ol_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[2] + x[0] - 1.0); + result[1] = ( eps_sf + x[2] - x[0]); + result[2] = ( eps_sf + -x[1]*x[0] + x[1] + x[2] + x[0] - 1.0); + result[3] = ( eps_sf + x[1]*x[0] - x[2] - x[0]); result[4] = ( eps_sf + -x[1]); - result[5] = ( eps_sf + x[0] - 1./3.*x[4] - 1.0); - result[6] = ( eps_sf + -x[0] + 1./3.*x[4]); - result[7] = ( eps_sf + 0.5*x[1] + 0.5*x[2] - 0.5); - result[8] = ( eps_sf + -0.5*x[1] - 0.5*x[2] - 0.5); - result[9] = ( eps_sf + x[3] - 1.0); - result[10] = ( eps_sf + -x[3]); if (grad) { - grad[0] = -x[1] - x[2] - x[3] + 1.0; - grad[1] = 1.0 - x[0]; - grad[2] = 1.0 - x[0]; - grad[3] = 1.0 - x[0]; - grad[4] = 2./3.; - grad[5] = x[1] + x[2] + x[3] - 1.0; - grad[6] = x[0]; - grad[7] = x[0]; - grad[8] = x[0]; - grad[9] = -2./3.; + grad[0] = 1.0; + grad[1] = 0.0; + grad[2] = -1.0; + grad[3] = -1.0; + grad[4] = 0.0; + grad[5] = 1.0; + grad[6] = 1.0 - x[1]; + grad[7] = 1.0 - x[0]; + grad[8] = 1.0; + grad[9] = x[1] - 1.0; + grad[10] = x[0]; + grad[11] = -1.0; + grad[12] = 0.0; + grad[13] = -1.0; + grad[14] = 0.0; + } + + return; +};
    + + +
    [docs]/** + local minimization for orthopyroxene +*/ +void opx_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[7]*x[3] - x[7]*x[0] + x[7] + x[3]*x[5] - x[3]*x[1] + x[3] + x[5]*x[0] - x[5] - x[0]*x[1] + x[0] + x[1] - 1.0); + result[1] = ( eps_sf + x[7]*x[3] + x[7]*x[0] - x[3]*x[5] + x[3]*x[1] - x[3] - x[5]*x[0] + x[0]*x[1] - x[0]); + result[2] = ( eps_sf + x[6] + x[4] - x[7] + 2.0*x[5] - x[1]); + result[3] = ( eps_sf + -x[4]); + result[4] = ( eps_sf + -x[6]); + result[5] = ( eps_sf + -x[5]); + result[6] = ( eps_sf + -x[2]*x[0] + x[2] + x[7]*x[3] - x[7]*x[0] + x[7] - x[3]*x[5] + x[3]*x[1] - x[3] + x[0] - 1.0); + result[7] = ( eps_sf + x[2]*x[0] - x[7]*x[3] + x[7]*x[0] + x[3]*x[5] - x[3]*x[1] + x[3] - x[0]); + result[8] = ( eps_sf + -x[2]); + result[9] = ( eps_sf + -x[7]); + result[10] = ( eps_sf + 0.5*x[1] - 1.0); + result[11] = ( eps_sf + -0.5*x[1]); + + if (grad) { + grad[0] = -x[7] + x[5] - x[1] + 1.0; + grad[1] = -x[3] - x[0] + 1.0; + grad[2] = 0.0; + grad[3] = -x[7] + x[5] - x[1] + 1.0; + grad[4] = 0.0; + grad[5] = x[3] + x[0] - 1.0; + grad[6] = 0.0; + grad[7] = -x[3] - x[0] + 1.0; + grad[8] = x[7] - x[5] + x[1] - 1.0; + grad[9] = x[3] + x[0]; grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = -1.0; - grad[13] = 0.0; + grad[11] = x[7] - x[5] + x[1] - 1.0; + grad[12] = 0.0; + grad[13] = -x[3] - x[0]; grad[14] = 0.0; - grad[15] = 0.0; + grad[15] = x[3] + x[0]; grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = -1.0; + grad[17] = -1.0; + grad[18] = 0.0; grad[19] = 0.0; - grad[20] = 0.0; - grad[21] = -1.0; - grad[22] = 0.0; - grad[23] = 0.0; + grad[20] = 1.0; + grad[21] = 2.0; + grad[22] = 1.0; + grad[23] = -1.0; grad[24] = 0.0; - grad[25] = 1.0; + grad[25] = 0.0; grad[26] = 0.0; grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = -1./3.; - grad[30] = -1.0; + grad[28] = -1.0; + grad[29] = 0.0; + grad[30] = 0.0; grad[31] = 0.0; grad[32] = 0.0; grad[33] = 0.0; - grad[34] = 1./3.; + grad[34] = 0.0; grad[35] = 0.0; - grad[36] = 0.50; - grad[37] = 0.50; - grad[38] = 0.0; + grad[36] = 0.0; + grad[37] = 0.0; + grad[38] = -1.0; grad[39] = 0.0; grad[40] = 0.0; - grad[41] = -0.50; - grad[42] = -0.50; + grad[41] = 0.0; + grad[42] = 0.0; grad[43] = 0.0; grad[44] = 0.0; - grad[45] = 0.0; + grad[45] = -1.0; grad[46] = 0.0; grad[47] = 0.0; - grad[48] = 1.0; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; + grad[48] = -x[2] - x[7] + 1.0; + grad[49] = x[3]; + grad[50] = 1.0 - x[0]; + grad[51] = x[7] - x[5] + x[1] - 1.0; grad[52] = 0.0; - grad[53] = -1.0; + grad[53] = -x[3]; grad[54] = 0.0; + grad[55] = x[3] - x[0] + 1.0; + grad[56] = x[2] + x[7] - 1.0; + grad[57] = -x[3]; + grad[58] = x[0]; + grad[59] = -x[7] + x[5] - x[1] + 1.0; + grad[60] = 0.0; + grad[61] = x[3]; + grad[62] = 0.0; + grad[63] = -x[3] + x[0]; + grad[64] = 0.0; + grad[65] = 0.0; + grad[66] = -1.0; + grad[67] = 0.0; + grad[68] = 0.0; + grad[69] = 0.0; + grad[70] = 0.0; + grad[71] = 0.0; + grad[72] = 0.0; + grad[73] = 0.0; + grad[74] = 0.0; + grad[75] = 0.0; + grad[76] = 0.0; + grad[77] = 0.0; + grad[78] = 0.0; + grad[79] = -1.0; + grad[80] = 0.0; + grad[81] = 0.50; + grad[82] = 0.0; + grad[83] = 0.0; + grad[84] = 0.0; + grad[85] = 0.0; + grad[86] = 0.0; + grad[87] = 0.0; + grad[88] = 0.0; + grad[89] = -0.50; + grad[90] = 0.0; + grad[91] = 0.0; + grad[92] = 0.0; + grad[93] = 0.0; + grad[94] = 0.0; + grad[95] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for ep -*/ -void ep_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0] + x[1]); - result[1] = ( eps_sf + x[0] - x[1] - 1.0); - result[2] = ( eps_sf + -x[0] - x[1]); - result[3] = ( eps_sf + x[0] + x[1] - 1.0); - - if (grad) { - grad[0] = -1.0; - grad[1] = 1.0; - grad[2] = 1.0; - grad[3] = -1.0; - grad[4] = -1.0; - grad[5] = -1.0; - grad[6] = 1.0; - grad[7] = 1.0; - } - - return; -};
    -
    [docs]/** - Inequality constraints for cd +
    [docs]/** + local minimization for felsdpar */ -void cd_igd_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]); - result[1] = ( eps_sf + x[0] - 1.0); +void pl4T_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[0] + x[1] - 1.0); + result[1] = ( eps_sf + -x[0]); result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + x[1] - 1.0); + result[3] = ( eps_sf + -0.25*x[0] - 0.25); + result[4] = ( eps_sf + 0.25*x[0] - 0.75); if (grad) { - grad[0] = -1.0; - grad[1] = 0.0; - grad[2] = 1.0; + grad[0] = 1.0; + grad[1] = 1.0; + grad[2] = -1.0; grad[3] = 0.0; grad[4] = 0.0; grad[5] = -1.0; - grad[6] = 0.0; - grad[7] = 1.0; + grad[6] = -0.250; + grad[7] = 0.0; + grad[8] = 0.250; + grad[9] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for liq_mp +
    [docs]/** + local minimization for spinel */ -void liq_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[6] - 1.0); - result[1] = ( eps_sf + -x[0]); - result[2] = ( eps_sf + -x[1]*x[2]); - result[3] = ( eps_sf + -x[1]*(1.0 - x[2])); - result[4] = ( eps_sf + -x[3]); - result[5] = ( eps_sf + x[3] + x[1] + x[6] + x[4] + x[0] - 1.0); - result[6] = ( eps_sf + -x[4]); - result[7] = ( eps_sf + -x[5]); - result[8] = ( eps_sf + x[5] - 1.0); - result[9] = ( eps_sf + -x[6]); +void spn_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *SS_ref_db){ + SS_ref *d = (SS_ref *) SS_ref_db; + + result[0] = ( eps_sf + -2.0/3.0*x[4] + 1.0/3.0*x[3]*x[0] - 1.0/3.0*x[3] + 1.0/3.0*x[0] - 1.0/3.0); + result[1] = ( eps_sf + -2.0/3.0*x[5] - 1.0/3.0*x[3]*x[0] - 1.0/3.0*x[0]); + result[2] = ( eps_sf + 2.0/3.0*x[4] + 2.0/3.0*x[5] + 2.0/3.0*x[6] - 2.0/3.0*x[2]*x[1] - 2.0/3.0*x[3]*x[1] + 1.0/3.0*x[3] + 2.0/3.0*x[1] - 2.0/3.0); + result[3] = ( eps_sf + -2.0/3.0*x[6] + 2.0/3.0*x[2]*x[1] + 2.0/3.0*x[3]*x[1] - 2.0/3.0*x[1]); + result[4] = ( eps_sf + 1.0/3.0*x[4] + 1.0/3.0*x[3]*x[0] - 1.0/3.0*x[3] + 1.0/3.0*x[0] - 1.0/3.0); + result[5] = ( eps_sf + 1.0/3.0*x[5] - 1.0/3.0*x[3]*x[0] - 1.0/3.0*x[0]); + result[6] = ( eps_sf + -1.0/3.0*x[4] - 1.0/3.0*x[5] - 1.0/3.0*x[6] - 2.0/3.0*x[2]*x[1] + x[2] - 2.0/3.0*x[3]*x[1] + 5.0/6.0*x[3] + 2.0/3.0*x[1] - 2.0/3.0); + result[7] = ( eps_sf + 1.0/3.0*x[6] + 2.0/3.0*x[2]*x[1] + 2.0/3.0*x[3]*x[1] - 2.0/3.0*x[1]); + result[8] = ( eps_sf + -x[2]); + result[9] = ( eps_sf + -0.5*x[3]); if (grad) { - grad[0] = 0.0; + grad[0] = 1.0/3.0*x[3] + 1.0/3.0; grad[1] = 0.0; grad[2] = 0.0; - grad[3] = 0.0; - grad[4] = 0.0; + grad[3] = 1.0/3.0*x[0] - 1.0/3.0; + grad[4] = -2.0/3.0; grad[5] = 0.0; - grad[6] = 1.0; - grad[7] = -1.0; + grad[6] = 0.0; + grad[7] = -1.0/3.0*x[3] - 1.0/3.0; grad[8] = 0.0; grad[9] = 0.0; - grad[10] = 0.0; + grad[10] = -1.0/3.0*x[0]; grad[11] = 0.0; - grad[12] = 0.0; + grad[12] = -2.0/3.0; grad[13] = 0.0; grad[14] = 0.0; - grad[15] = -x[2]; - grad[16] = -x[1]; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = 0.0; + grad[15] = -2.0/3.0*x[2] - 2.0/3.0*x[3] + 2.0/3.0; + grad[16] = -2.0/3.0*x[1]; + grad[17] = 1.0/3.0 - 2.0/3.0*x[1]; + grad[18] = 2.0/3.0; + grad[19] = 2.0/3.0; + grad[20] = 2.0/3.0; grad[21] = 0.0; - grad[22] = x[2] - 1.0; - grad[23] = x[1]; - grad[24] = 0.0; + grad[22] = 2.0/3.0*x[2] + 2.0/3.0*x[3] - 2.0/3.0; + grad[23] = 2.0/3.0*x[1]; + grad[24] = 2.0/3.0*x[1]; grad[25] = 0.0; grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = 0.0; + grad[27] = -2.0/3.0; + grad[28] = 1.0/3.0*x[3] + 1.0/3.0; grad[29] = 0.0; grad[30] = 0.0; - grad[31] = -1.0; - grad[32] = 0.0; + grad[31] = 1.0/3.0*x[0] - 1.0/3.0; + grad[32] = 1.0/3.0; grad[33] = 0.0; grad[34] = 0.0; - grad[35] = 1.0; - grad[36] = 1.0; + grad[35] = -1.0/3.0*x[3] - 1.0/3.0; + grad[36] = 0.0; grad[37] = 0.0; - grad[38] = 1.0; - grad[39] = 1.0; - grad[40] = 0.0; - grad[41] = 1.0; + grad[38] = -1.0/3.0*x[0]; + grad[39] = 0.0; + grad[40] = 1.0/3.0; + grad[41] = 0.0; grad[42] = 0.0; - grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = -1.0; - grad[47] = 0.0; - grad[48] = 0.0; + grad[43] = -2.0/3.0*x[2] - 2.0/3.0*x[3] + 2.0/3.0; + grad[44] = 1.0 - 2.0/3.0*x[1]; + grad[45] = 5.0/6.0 - 2.0/3.0*x[1]; + grad[46] = -1.0/3.0; + grad[47] = -1.0/3.0; + grad[48] = -1.0/3.0; grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = 0.0; + grad[50] = 2.0/3.0*x[2] + 2.0/3.0*x[3] - 2.0/3.0; + grad[51] = 2.0/3.0*x[1]; + grad[52] = 2.0/3.0*x[1]; grad[53] = 0.0; - grad[54] = -1.0; - grad[55] = 0.0; + grad[54] = 0.0; + grad[55] = 1.0/3.0; grad[56] = 0.0; grad[57] = 0.0; - grad[58] = 0.0; + grad[58] = -1.0; grad[59] = 0.0; grad[60] = 0.0; - grad[61] = 1.0; + grad[61] = 0.0; grad[62] = 0.0; grad[63] = 0.0; grad[64] = 0.0; grad[65] = 0.0; - grad[66] = 0.0; + grad[66] = -0.50; grad[67] = 0.0; grad[68] = 0.0; - grad[69] = -1.0; + grad[69] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for st_mp +
    [docs]/** + local minimization for biotite */ -void st_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[1]*x[0] + x[1] + x[0] - 1.0); - result[1] = ( eps_sf + x[1]*x[0] - x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + x[2] + 1.33333333333333*x[3] - 1.0); - result[4] = ( eps_sf + -x[2]); - result[5] = ( eps_sf + -x[3]); - result[6] = ( eps_sf + -1./3.*x[3]); +void bi_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[2]*x[0] + x[2] + 2.0/3.0*x[4] - x[3]*x[0] + x[3] - x[0]*x[1] + x[0] + x[1] - 1.0); + result[1] = ( eps_sf + x[2]*x[0] - 2.0/3.0*x[4] + x[3]*x[0] + x[0]*x[1] - x[0]); + result[2] = ( eps_sf + -x[2]); + result[3] = ( eps_sf + -x[3]); + result[4] = ( eps_sf + -x[1]); + result[5] = ( eps_sf + -1.0/3.0*x[4] + x[0] - 1.0); + result[6] = ( eps_sf + 1.0/3.0*x[4] - x[0]); + result[7] = ( eps_sf + 0.5*x[2] + 0.5*x[1] - 0.5); + result[8] = ( eps_sf + -0.5*x[2] - 0.5*x[1] - 0.5); + result[9] = ( eps_sf + x[3] - 1.0); + result[10] = ( eps_sf + -x[3]); if (grad) { - grad[0] = 1.0 - x[1]; + grad[0] = -x[2] - x[3] - x[1] + 1.0; grad[1] = 1.0 - x[0]; - grad[2] = 0.0; - grad[3] = 0.0; - grad[4] = x[1] - 1.0; - grad[5] = x[0]; - grad[6] = 0.0; - grad[7] = 0.0; - grad[8] = 0.0; - grad[9] = -1.0; + grad[2] = 1.0 - x[0]; + grad[3] = 1.0 - x[0]; + grad[4] = 2.0/3.0; + grad[5] = x[2] + x[3] + x[1] - 1.0; + grad[6] = x[0]; + grad[7] = x[0]; + grad[8] = x[0]; + grad[9] = -2.0/3.0; grad[10] = 0.0; grad[11] = 0.0; - grad[12] = 0.0; + grad[12] = -1.0; grad[13] = 0.0; - grad[14] = 1.0; - grad[15] = 1.33333333333333; + grad[14] = 0.0; + grad[15] = 0.0; grad[16] = 0.0; grad[17] = 0.0; grad[18] = -1.0; grad[19] = 0.0; grad[20] = 0.0; - grad[21] = 0.0; + grad[21] = -1.0; grad[22] = 0.0; - grad[23] = -1.0; + grad[23] = 0.0; grad[24] = 0.0; - grad[25] = 0.0; + grad[25] = 1.0; grad[26] = 0.0; - grad[27] = -1./3.; + grad[27] = 0.0; + grad[28] = 0.0; + grad[29] = -1.0/3.0; + grad[30] = -1.0; + grad[31] = 0.0; + grad[32] = 0.0; + grad[33] = 0.0; + grad[34] = 1.0/3.0; + grad[35] = 0.0; + grad[36] = 0.5; + grad[37] = 0.5; + grad[38] = 0.0; + grad[39] = 0.0; + grad[40] = 0.0; + grad[41] = -0.5; + grad[42] = -0.5; + grad[43] = 0.0; + grad[44] = 0.0; + grad[45] = 0.0; + grad[46] = 0.0; + grad[47] = 0.0; + grad[48] = 1.0; + grad[49] = 0.0; + grad[50] = 0.0; + grad[51] = 0.0; + grad[52] = 0.0; + grad[53] = -1.0; + grad[54] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for sp_mp +
    [docs]/** + local minimization for cordierite */ -void sp_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[1]); - result[1] = ( eps_sf + x[1] + x[2] - 1.0); - result[2] = ( eps_sf + -x[2]); - result[3] = ( eps_sf + x[0] - 1.0); - result[4] = ( eps_sf + -x[0]); +void cd_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0]); + result[1] = ( eps_sf + x[0] - 1.0); + result[2] = ( eps_sf + -x[1]); + result[3] = ( eps_sf + x[1] - 1.0); if (grad) { - grad[0] = 0.0; - grad[1] = -1.0; - grad[2] = 0.0; + grad[0] = -1.0; + grad[1] = 0.0; + grad[2] = 1.0; grad[3] = 0.0; - grad[4] = 1.0; - grad[5] = 1.0; + grad[4] = 0.0; + grad[5] = -1.0; grad[6] = 0.0; - grad[7] = 0.0; - grad[8] = -1.0; - grad[9] = 1.0; - grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = -1.0; - grad[13] = 0.0; - grad[14] = 0.0; + grad[7] = 1.0; } return; };
    -
    [docs]/** - Inequality constraints for sa_mp +//--------------------------------------------------------------------------- +//---------------------------------Evans&Frost,2021-------------------------- +//--------------------------------------------------------------------------- + + +
    [docs]/** + Inequality constraints for fluid */ -void sa_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[2]*x[0] + x[2] - 0.75*x[3] - x[0]*x[1] + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + x[2]*x[0] + 0.75*x[3] + x[0]*x[1] - x[0]); - result[2] = ( eps_sf + -x[2]); - result[3] = ( eps_sf + -x[1]); - result[4] = ( eps_sf + 0.25*x[3] + x[0] - 1.0); - result[5] = ( eps_sf + -0.25*x[3] - x[0]); - result[6] = ( eps_sf + x[2] + x[1] - 1.0); - result[7] = ( eps_sf + -x[2] - x[1]); +void fluid_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0]); + result[1] = ( eps_sf + x[0] - 1.0); if (grad) { - grad[0] = -x[2] - x[1] + 1.0; - grad[1] = 1.0 - x[0]; - grad[2] = 1.0 - x[0]; - grad[3] = -0.75; - grad[4] = x[2] + x[1] - 1.0; - grad[5] = x[0]; - grad[6] = x[0]; - grad[7] = 0.75; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = -1.0; - grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 1.0; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.25; - grad[20] = -1.0; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -0.25; - grad[24] = 0.0; - grad[25] = 1.0; - grad[26] = 1.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = -1.0; - grad[30] = -1.0; - grad[31] = 0.0; + grad[0] = -1.0; + grad[1] = 1.0; } return; };
    -
    [docs]/** - Inequality constraints for pl4tr_mp +
    [docs]/** + Inequality constraints for ol */ -void pl4tr_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] + x[1] - 1.0); +void ol_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[0] - 1.0); result[1] = ( eps_sf + -x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -0.25*x[0] - 0.25); - result[4] = ( eps_sf + 0.25*x[0] - 0.75); if (grad) { grad[0] = 1.0; - grad[1] = 1.0; - grad[2] = -1.0; - grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = -1.0; - grad[6] = -0.25; - grad[7] = 0.0; - grad[8] = 0.25; - grad[9] = 0.0; + grad[1] = -1.0; } return; };
    -
    [docs]/** - Inequality constraints for opx_mp +
    [docs]/** + Inequality constraints for br */ -void opx_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + 0.5*x[4]*x[5] - x[3]*x[0] + x[3] + 0.5*x[1]*x[5] - x[1]*x[0] + x[1] - 0.5*x[5] - x[0]*x[2] + x[0] + x[2] - 1.0); - result[1] = ( eps_sf + -0.5*x[4]*x[5] + x[3]*x[0] - 0.5*x[1]*x[5] + x[1]*x[0] + 0.5*x[5] + x[0]*x[2] - x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -x[3]); - result[4] = ( eps_sf + -x[2]); - result[5] = ( eps_sf + -0.5*x[4]*x[5] - x[4]*x[0] + x[4] - 0.5*x[1]*x[5] - x[1]*x[0] + x[1] + 0.5*x[5] + x[0] - 1.0); - result[6] = ( eps_sf + 0.5*x[4]*x[5] + x[4]*x[0] + 0.5*x[1]*x[5] + x[1]*x[0] - 0.5*x[5] - x[0]); - result[7] = ( eps_sf + -x[1]); - result[8] = ( eps_sf + -x[4]); - result[9] = ( eps_sf + -0.5*x[3] - 0.5*x[2]); - result[10] = ( eps_sf + 0.5*x[3] + 0.5*x[2] - 1.0); +void br_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[0] - 1.0); + result[1] = ( eps_sf + -x[0]); if (grad) { - grad[0] = -x[3] - x[1] - x[2] + 1.0; - grad[1] = 0.5*x[5] - x[0] + 1.0; - grad[2] = 1.0 - x[0]; - grad[3] = 1.0 - x[0]; - grad[4] = 0.5*x[5]; - grad[5] = 0.5*x[4] + 0.5*x[1] - 0.5; - grad[6] = x[3] + x[1] + x[2] - 1.0; - grad[7] = -0.5*x[5] + x[0]; - grad[8] = x[0]; - grad[9] = x[0]; - grad[10] = -0.5*x[5]; - grad[11] = -0.5*x[4] - 0.5*x[1] + 0.5; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = 0.0; - grad[21] = -1.0; - grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 0.0; - grad[25] = 0.0; - grad[26] = -1.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = -x[4] - x[1] + 1.0; - grad[31] = -0.5*x[5] - x[0] + 1.0; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = -0.5*x[5] - x[0] + 1.0; - grad[35] = -0.5*x[4] - 0.5*x[1] + 0.5; - grad[36] = x[4] + x[1] - 1.0; - grad[37] = 0.5*x[5] + x[0]; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.5*x[5] + x[0]; - grad[41] = 0.5*x[4] + 0.5*x[1] - 0.5; - grad[42] = 0.0; - grad[43] = -1.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = -1.0; - grad[53] = 0.0; - grad[54] = 0.0; - grad[55] = 0.0; - grad[56] = -0.50; - grad[57] = -0.50; - grad[58] = 0.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = 0.0; - grad[62] = 0.50; - grad[63] = 0.50; - grad[64] = 0.0; - grad[65] = 0.0; + grad[0] = 1.0; + grad[1] = -1.0; } return; };
    -
    [docs]/** - Inequality constraints for mu_mp +
    [docs]/** + Inequality constraints for ch */ -void mu_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[4] + x[3] - 1.0); - result[1] = ( eps_sf + -x[3]); - result[2] = ( eps_sf + -x[4]); - result[3] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] - 1.0); - result[4] = ( eps_sf + x[0]*x[1] - x[0]); - result[5] = ( eps_sf + -x[1]); - result[6] = ( eps_sf + x[2] - 1.0); - result[7] = ( eps_sf + -x[2]); - result[8] = ( eps_sf + 0.5*x[4] + 0.5*x[1] - 1.0); - result[9] = ( eps_sf + -0.5*x[4] - 0.5*x[1]); +void ch_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[0] - 1.0); + result[1] = ( eps_sf + -x[0]); if (grad) { - grad[0] = 0.0; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = 1.0; - grad[4] = 1.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = 0.0; - grad[8] = -1.0; + grad[0] = 1.0; + grad[1] = -1.0; + } + + return; +};
    + +
    [docs]/** + Inequality constraints for atg +*/ +void atg_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0]*x[1] -x[0]*x[2] + x[0] + x[1]*x[3] + x[1] + x[2]*x[3] + x[2] -x[3] - 1.0); + result[1] = ( eps_sf + x[0]*x[1] + x[0]*x[2] -x[0] -x[1]*x[3] -x[2]*x[3] + x[3]); + result[2] = ( eps_sf + -x[2]); + result[3] = ( eps_sf + -x[1]); + result[4] = ( eps_sf + x[0] - 0.5*x[1]*x[3] - 0.5*x[2]*x[3] + 0.5*x[3] - 1.0); + result[5] = ( eps_sf + -x[0] + 0.5*x[1]*x[3] + 0.5*x[2]*x[3] - 0.5*x[3]); + result[6] = ( eps_sf + 0.5*x[1] + 0.5*x[2] - 1.0); + result[7] = ( eps_sf + -0.5*x[1] - 0.5*x[2]); + + if (grad) { + grad[0] = -x[1] -x[2] + 1.0; + grad[1] = -x[0] + x[3] + 1.0; + grad[2] = -x[0] + x[3] + 1.0; + grad[3] = x[1] + x[2] - 1.0; + grad[4] = x[1] + x[2] - 1.0; + grad[5] = x[0] -x[3]; + grad[6] = x[0] -x[3]; + grad[7] = -x[1] -x[2] + 1.0; + grad[8] = 0.0; grad[9] = 0.0; - grad[10] = 0.0; + grad[10] = -1.0; grad[11] = 0.0; grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = -1.0; - grad[15] = 1.0 - x[1]; - grad[16] = 1.0 - x[0]; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = x[1] - 1.0; - grad[21] = x[0]; - grad[22] = 0.0; - grad[23] = 0.0; + grad[13] = -1.0; + grad[14] = 0.0; + grad[15] = 0.0; + grad[16] = 1.0; + grad[17] = -0.5*x[3]; + grad[18] = -0.5*x[3]; + grad[19] = -0.5*x[1] - 0.5*x[2] + 0.5; + grad[20] = -1.0; + grad[21] = 0.5*x[3]; + grad[22] = 0.5*x[3]; + grad[23] = 0.5*x[1] + 0.5*x[2] - 0.5; grad[24] = 0.0; - grad[25] = 0.0; - grad[26] = -1.0; + grad[25] = 0.50; + grad[26] = 0.50; grad[27] = 0.0; grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; + grad[29] = -0.50; + grad[30] = -0.50; grad[31] = 0.0; - grad[32] = 1.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = -1.0; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = 0.50; - grad[42] = 0.0; - grad[43] = 0.0; - grad[44] = 0.50; - grad[45] = 0.0; - grad[46] = -0.50; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = -0.50; } return; };
    -
    [docs]/** - Inequality constraints for mt_mp +
    [docs]/** + Inequality constraints for g */ -void mt_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + 0.5*x[0] - 0.5); - result[1] = ( eps_sf + 0.5*x[1] - x[0]); - result[2] = ( eps_sf + -0.5*x[1] + 0.5*x[0] - 0.5); - result[3] = ( eps_sf + -x[1]); - result[4] = ( eps_sf + x[1] - 1.0); +void g_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[0] - 1.0); + result[1] = ( eps_sf + -x[0]); if (grad) { - grad[0] = 0.50; - grad[1] = 0.0; - grad[2] = -1.0; - grad[3] = 0.50; - grad[4] = 0.50; - grad[5] = -0.50; - grad[6] = 0.0; - grad[7] = -1.0; - grad[8] = 0.0; - grad[9] = 1.0; + grad[0] = 1.0; + grad[1] = -1.0; } return; };
    -
    [docs]/** - Inequality constraints for ma_mp +
    [docs]/** + Inequality constraints for ta */ -void ma_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[4] + x[3] - 1.0); - result[1] = ( eps_sf + -x[3]); - result[2] = ( eps_sf + -x[4]); - result[3] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] - 1.0); - result[4] = ( eps_sf + x[0]*x[1] - x[0]); - result[5] = ( eps_sf + -x[1]); - result[6] = ( eps_sf + x[2] - 1.0); - result[7] = ( eps_sf + -x[2]); - result[8] = ( eps_sf + 0.5*x[4] + 0.5*x[1] - 1.0); - result[9] = ( eps_sf + -0.5*x[4] - 0.5*x[1]); +void ta_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0]*x[3] + x[0] + x[3]*x[4] + x[3] -x[4] - 1.0); + result[1] = ( eps_sf + x[0]*x[3] -x[0] -x[3]*x[4] + x[4]); + result[2] = ( eps_sf + -x[3]); + result[3] = ( eps_sf + -x[0]*x[1] -x[0]*x[2] + x[0] + x[1] + x[2] - 0.5*x[3]*x[4] + 0.5*x[4] - 1.0); + result[4] = ( eps_sf + x[0]*x[1] + x[0]*x[2] -x[0] + 0.5*x[3]*x[4] - 0.5*x[4]); + result[5] = ( eps_sf + -x[2]); + result[6] = ( eps_sf + -x[1]); + result[7] = ( eps_sf + x[1] + x[2] -x[3] - 1.0); + result[8] = ( eps_sf + -x[1] -x[2] + x[3]); if (grad) { - grad[0] = 0.0; + grad[0] = 1.0 -x[3]; grad[1] = 0.0; grad[2] = 0.0; - grad[3] = 1.0; - grad[4] = 1.0; - grad[5] = 0.0; + grad[3] = -x[0] + x[4] + 1.0; + grad[4] = x[3] - 1.0; + grad[5] = x[3] - 1.0; grad[6] = 0.0; grad[7] = 0.0; - grad[8] = -1.0; - grad[9] = 0.0; + grad[8] = x[0] -x[4]; + grad[9] = 1.0 -x[3]; grad[10] = 0.0; grad[11] = 0.0; grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = -1.0; - grad[15] = 1.0 - x[1]; - grad[16] = 1.0 - x[0]; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = x[1] - 1.0; + grad[13] = -1.0; + grad[14] = 0.0; + grad[15] = -x[1] -x[2] + 1.0; + grad[16] = 1.0 -x[0]; + grad[17] = 1.0 -x[0]; + grad[18] = -0.5*x[4]; + grad[19] = 0.5 - 0.5*x[3]; + grad[20] = x[1] + x[2] - 1.0; grad[21] = x[0]; - grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 0.0; + grad[22] = x[0]; + grad[23] = 0.5*x[4]; + grad[24] = 0.5*x[3] - 0.5; grad[25] = 0.0; - grad[26] = -1.0; - grad[27] = 0.0; + grad[26] = 0.0; + grad[27] = -1.0; grad[28] = 0.0; grad[29] = 0.0; grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = 1.0; + grad[31] = -1.0; + grad[32] = 0.0; grad[33] = 0.0; grad[34] = 0.0; grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = -1.0; - grad[38] = 0.0; + grad[36] = 1.0; + grad[37] = 1.0; + grad[38] = -1.0; grad[39] = 0.0; grad[40] = 0.0; - grad[41] = 0.50; - grad[42] = 0.0; - grad[43] = 0.0; - grad[44] = 0.50; - grad[45] = 0.0; - grad[46] = -0.50; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = -0.50; + grad[41] = -1.0; + grad[42] = -1.0; + grad[43] = 1.0; + grad[44] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for ilm_mp +
    [docs]/** + Inequality constraints for chl */ -void ilm_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + 0.5*x[2] - 0.5*x[3] - 0.5*x[0] + 0.5*x[1]); - result[1] = ( eps_sf + 0.5*x[2] + 0.5*x[3] - 0.5*x[0] + 0.5*x[1]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -x[2]); - result[4] = ( eps_sf + x[0] - 1.0); - result[5] = ( eps_sf + -0.5*x[2] - 0.5*x[3] - 0.5*x[0] - 0.5*x[1]); +void chl_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0]*x[1] + x[0]*x[3] + x[0] + x[1]*x[4] + x[1] -x[3]*x[4] -x[3] -x[4] - 1.0); + result[1] = ( eps_sf + x[0]*x[1] -x[0]*x[3] -x[0] -x[1]*x[4] + x[3]*x[4] + x[4]); + result[2] = ( eps_sf + -x[1] + x[3]); + result[3] = ( eps_sf + x[0] - 0.25*x[1]*x[4] - 0.25*x[1]*x[5] - 0.25*x[2]*x[5] + 0.25*x[3]*x[4] - 0.25*x[3]*x[5] + 0.25*x[4] + 0.25*x[5] - 1.0); + result[4] = ( eps_sf + -x[0] + 0.25*x[1]*x[4] + 0.25*x[1]*x[5] + 0.25*x[2]*x[5] - 0.25*x[3]*x[4] + 0.25*x[3]*x[5] - 0.25*x[4] - 0.25*x[5]); + result[5] = ( eps_sf + -x[0]*x[1] -x[0]*x[2] -x[0]*x[3] + x[0] + x[1]*x[5] + x[1] + x[2]*x[5] + x[2] + x[3]*x[5] + x[3] -x[5] - 1.0); + result[6] = ( eps_sf + x[0]*x[1] + x[0]*x[2] + x[0]*x[3] -x[0] -x[1]*x[5] -x[2]*x[5] -x[3]*x[5] + x[5]); + result[7] = ( eps_sf + -x[2]); + result[8] = ( eps_sf + -x[1] -x[3]); + result[9] = ( eps_sf + x[1] + 0.5*x[2] - 1.0); + result[10] = ( eps_sf + -x[1] - 0.5*x[2]); if (grad) { - grad[0] = -0.50; - grad[1] = 0.50; - grad[2] = 0.50; - grad[3] = -0.50; - grad[4] = -0.50; - grad[5] = 0.50; - grad[6] = 0.50; - grad[7] = 0.50; + grad[0] = -x[1] + x[3] + 1.0; + grad[1] = -x[0] + x[4] + 1.0; + grad[2] = 0.0; + grad[3] = x[0] -x[4] - 1.0; + grad[4] = x[1] -x[3] - 1.0; + grad[5] = 0.0; + grad[6] = x[1] -x[3] - 1.0; + grad[7] = x[0] -x[4]; grad[8] = 0.0; - grad[9] = -1.0; - grad[10] = 0.0; + grad[9] = -x[0] + x[4]; + grad[10] = -x[1] + x[3] + 1.0; grad[11] = 0.0; grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = -1.0; - grad[15] = 0.0; - grad[16] = 1.0; + grad[13] = -1.0; + grad[14] = 0.0; + grad[15] = 1.0; + grad[16] = 0.0; grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = -0.50; - grad[21] = -0.50; - grad[22] = -0.50; - grad[23] = -0.50; + grad[18] = 1.0; + grad[19] = -0.25*x[4] - 0.25*x[5]; + grad[20] = -0.25*x[5]; + grad[21] = 0.25*x[4] - 0.25*x[5]; + grad[22] = -0.25*x[1] + 0.25*x[3] + 0.25; + grad[23] = -0.25*x[1] - 0.25*x[2] - 0.25*x[3] + 0.25; + grad[24] = -1.0; + grad[25] = 0.25*x[4] + 0.25*x[5]; + grad[26] = 0.25*x[5]; + grad[27] = -0.25*x[4] + 0.25*x[5]; + grad[28] = 0.25*x[1] - 0.25*x[3] - 0.25; + grad[29] = 0.25*x[1] + 0.25*x[2] + 0.25*x[3] - 0.25; + grad[30] = -x[1] -x[2] -x[3] + 1.0; + grad[31] = -x[0] + x[5] + 1.0; + grad[32] = -x[0] + x[5] + 1.0; + grad[33] = -x[0] + x[5] + 1.0; + grad[34] = 0.0; + grad[35] = x[1] + x[2] + x[3] - 1.0; + grad[36] = x[1] + x[2] + x[3] - 1.0; + grad[37] = x[0] -x[5]; + grad[38] = x[0] -x[5]; + grad[39] = x[0] -x[5]; + grad[40] = 0.0; + grad[41] = -x[1] -x[2] -x[3] + 1.0; + grad[42] = 0.0; + grad[43] = 0.0; + grad[44] = -1.0; + grad[45] = 0.0; + grad[46] = 0.0; + grad[47] = 0.0; + grad[48] = 0.0; + grad[49] = -1.0; + grad[50] = 0.0; + grad[51] = -1.0; + grad[52] = 0.0; + grad[53] = 0.0; + grad[54] = 0.0; + grad[55] = 1.0; + grad[56] = 0.50; + grad[57] = 0.0; + grad[58] = 0.0; + grad[59] = 0.0; + grad[60] = 0.0; + grad[61] = -1.0; + grad[62] = -0.50; + grad[63] = 0.0; + grad[64] = 0.0; + grad[65] = 0.0; } return; };
    -
    [docs]/** - Inequality constraints for g_mp +
    [docs]/** + Inequality constraints for anth */ -void g_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf - x[2]*x[0] + x[2] - x[0]*x[1] + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + x[2]*x[0] + x[0]*x[1] - x[0]); - result[2] = ( eps_sf - x[2]); - result[3] = ( eps_sf - x[1]); - result[4] = ( eps_sf - 1.0 + x[3]); - result[5] = ( eps_sf - x[3]); +void anth_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[0] - x[1]*x[3] + 1.5*x[2] + x[3] - 1.0); + result[1] = ( eps_sf + -x[0] + x[1]*x[3] - 1.5*x[2] - x[3]); + result[2] = ( eps_sf + x[0] - x[2] - 1.0); + result[3] = ( eps_sf + -x[0] + x[2]); + result[4] = ( eps_sf + -x[1]); + result[5] = ( eps_sf + -x[0]*x[1] + x[0] + x[1]*x[3] + x[1] - x[3] - 1.0); + result[6] = ( eps_sf + x[0]*x[1] - x[0] - x[1]*x[3] + x[3]); + result[7] = ( eps_sf + -0.5*x[1]); + result[8] = ( eps_sf + 0.5*x[1] - 1.0); if (grad) { - grad[0] = -x[2] - x[1] + 1.0; - grad[1] = 1.0 - x[0]; - grad[2] = 1.0 - x[0]; - grad[3] = 0.0; - grad[4] = x[2] + x[1] - 1.0; - grad[5] = x[0]; - grad[6] = x[0]; - grad[7] = 0.0; - grad[8] = 0.0; + grad[0] = 1.0; + grad[1] = -x[3]; + grad[2] = 1.5; + grad[3] = 1.0 - x[1]; + grad[4] = -1.0; + grad[5] = x[3]; + grad[6] = -1.5; + grad[7] = x[1] - 1.0; + grad[8] = 1.0; grad[9] = 0.0; grad[10] = -1.0; grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; + grad[12] = -1.0; + grad[13] = 0.0; + grad[14] = 1.0; grad[15] = 0.0; grad[16] = 0.0; - grad[17] = 0.0; + grad[17] = -1.0; grad[18] = 0.0; - grad[19] = 1.0; - grad[20] = 0.0; - grad[21] = 0.0; + grad[19] = 0.0; + grad[20] = 1.0 - x[1]; + grad[21] = -x[0] + x[3] + 1.0; grad[22] = 0.0; - grad[23] = -1.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for ep_mp -*/ -void ep_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0] + x[1]); - result[1] = ( eps_sf + x[0] - x[1] - 1.0); - result[2] = ( eps_sf + -x[0] - x[1]); - result[3] = ( eps_sf + x[0] + x[1] - 1.0); - - if (grad) { - grad[0] = -1.0; - grad[1] = 1.0; - grad[2] = 1.0; - grad[3] = -1.0; - grad[4] = -1.0; - grad[5] = -1.0; - grad[6] = 1.0; - grad[7] = 1.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for ctd_mp -*/ -void ctd_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[2] - 1.0); - result[1] = ( eps_sf + -x[2]); - result[2] = ( eps_sf + x[1]*x[0] - x[0]); - result[3] = ( eps_sf + -x[1]*x[0] + x[1] + x[0] - 1.0); - result[4] = ( eps_sf + -x[1]); - - if (grad) { - grad[0] = 0.0; - grad[1] = 0.0; - grad[2] = 1.0; - grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = -1.0; - grad[6] = x[1] - 1.0; - grad[7] = x[0]; - grad[8] = 0.0; - grad[9] = 1.0 - x[1]; - grad[10] = 1.0 - x[0]; - grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - } - - return; -}
    - -
    [docs]/** - Inequality constraints for chl_mp -*/ -void chl_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[3]*x[5] - x[3]*x[0] + x[3] - x[5]*x[4] + x[5]*x[1] - x[5] + x[4]*x[0] - x[4] - x[0]*x[1] + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + -x[3]*x[5] + x[3]*x[0] + x[5]*x[4] - x[5]*x[1] + x[5] - x[4]*x[0] + x[0]*x[1] - x[0]); - result[2] = ( eps_sf + x[4] - x[1]); - result[3] = ( eps_sf + -0.25*x[2]*x[6] - 0.25*x[3]*x[5] - x[3]*x[0] + x[3] + 0.25*x[5]*x[4] - 0.25*x[5]*x[1] + 0.25*x[5] - 0.25*x[6]*x[4] - 0.25*x[6]*x[1] + 0.25*x[6] + x[0] - 1.0); - result[4] = ( eps_sf + -x[3]); - result[5] = ( eps_sf + 0.25*x[2]*x[6] + 0.25*x[3]*x[5] + x[3]*x[0] - 0.25*x[5]*x[4] + 0.25*x[5]*x[1] - 0.25*x[5] + 0.25*x[6]*x[4] + 0.25*x[6]*x[1] - 0.25*x[6] - x[0]); - result[6] = ( eps_sf + x[2]*x[6] - x[2]*x[0] + x[2] + x[6]*x[4] + x[6]*x[1] - x[6] - x[4]*x[0] + x[4] - x[0]*x[1] + x[0] + x[1] - 1.0); - result[7] = ( eps_sf + -x[2]*x[6] + x[2]*x[0] - x[6]*x[4] - x[6]*x[1] + x[6] + x[4]*x[0] + x[0]*x[1] - x[0]); - result[8] = ( eps_sf + -x[2]); - result[9] = ( eps_sf + -x[4] - x[1]); - result[10] = ( eps_sf + 0.5*x[2] + x[1] - 1.0); - result[11] = ( eps_sf + -0.5*x[2] - x[1]); - - if (grad) { - grad[0] = -x[3] + x[4] - x[1] + 1.0; - grad[1] = x[5] - x[0] + 1.0; - grad[2] = 0.0; - grad[3] = x[5] - x[0] + 1.0; - grad[4] = -x[5] + x[0] - 1.0; - grad[5] = x[3] - x[4] + x[1] - 1.0; - grad[6] = 0.0; - grad[7] = x[3] - x[4] + x[1] - 1.0; - grad[8] = -x[5] + x[0]; - grad[9] = 0.0; - grad[10] = -x[5] + x[0]; - grad[11] = x[5] - x[0]; - grad[12] = -x[3] + x[4] - x[1] + 1.0; - grad[13] = 0.0; - grad[14] = 0.0; - grad[15] = -1.0; - grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = 1.0; - grad[19] = 0.0; - grad[20] = 0.0; - grad[21] = 1.0 - x[3]; - grad[22] = -0.25*x[5] - 0.25*x[6]; - grad[23] = -0.25*x[6]; - grad[24] = -0.25*x[5] - x[0] + 1.0; - grad[25] = 0.25*x[5] - 0.25*x[6]; - grad[26] = -0.25*x[3] + 0.25*x[4] - 0.25*x[1] + 0.25; - grad[27] = -0.25*x[2] - 0.25*x[4] - 0.25*x[1] + 0.25; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = -1.0; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = x[3] - 1.0; - grad[36] = 0.25*x[5] + 0.25*x[6]; - grad[37] = 0.25*x[6]; - grad[38] = 0.25*x[5] + x[0]; - grad[39] = -0.25*x[5] + 0.25*x[6]; - grad[40] = 0.25*x[3] - 0.25*x[4] + 0.25*x[1] - 0.25; - grad[41] = 0.25*x[2] + 0.25*x[4] + 0.25*x[1] - 0.25; - grad[42] = -x[2] - x[4] - x[1] + 1.0; - grad[43] = x[6] - x[0] + 1.0; - grad[44] = x[6] - x[0] + 1.0; - grad[45] = 0.0; - grad[46] = x[6] - x[0] + 1.0; - grad[47] = 0.0; - grad[48] = x[2] + x[4] + x[1] - 1.0; - grad[49] = x[2] + x[4] + x[1] - 1.0; - grad[50] = -x[6] + x[0]; - grad[51] = -x[6] + x[0]; - grad[52] = 0.0; - grad[53] = -x[6] + x[0]; - grad[54] = 0.0; - grad[55] = -x[2] - x[4] - x[1] + 1.0; - grad[56] = 0.0; - grad[57] = 0.0; - grad[58] = -1.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = 0.0; - grad[62] = 0.0; - grad[63] = 0.0; - grad[64] = -1.0; - grad[65] = 0.0; - grad[66] = 0.0; - grad[67] = -1.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = 0.0; - grad[71] = 1.0; - grad[72] = 0.50; - grad[73] = 0.0; - grad[74] = 0.0; - grad[75] = 0.0; - grad[76] = 0.0; - grad[77] = 0.0; - grad[78] = -1.0; - grad[79] = -0.50; - grad[80] = 0.0; - grad[81] = 0.0; - grad[82] = 0.0; - grad[83] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for cd_mp -*/ -void cd_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]); - result[1] = ( eps_sf + x[0] - 1.0); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -x[2]); - result[4] = ( eps_sf + x[2] - 1.0); - - if (grad) { - grad[0] = -1.0; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = 1.0; - grad[4] = 0.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = -1.0; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = 0.0; - grad[11] = -1.0; - grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = 1.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for bi_mp -*/ -void bi_mp_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf - x[3]*x[0] + x[3] - 3.0*x[1]*x[0] + x[1] + 2.0/3.0*x[5] - x[4]*x[0] + x[4] - x[0]*x[2] + x[0] + x[2] - 1.0); - result[1] = ( eps_sf - x[1]); - result[2] = ( eps_sf + x[3]*x[0] + 3.0*x[1]*x[0] - 2.0/3.0*x[5] + x[4]*x[0] + x[0]*x[2] - x[0]); - result[3] = ( eps_sf - x[3]); - result[4] = ( eps_sf - x[4]); - result[5] = ( eps_sf - x[2]); - result[6] = ( eps_sf + x[1] - 1.0/3.0*x[5] + x[0] - 1.0); - result[7] = ( eps_sf - x[1]); - result[8] = ( eps_sf + 1.0/3.0*x[5] - x[0]); - result[9] = ( eps_sf + 0.5*x[3] + 0.5*x[2] - 0.5); - result[10] = ( eps_sf - 0.5*x[3] - 0.5*x[2] - 0.5); - result[11] = ( eps_sf + x[4] - 1.0); - result[12] = ( eps_sf - x[4]); - - if (grad) { - grad[0] = -x[3] - 3.0*x[1] - x[4] - x[2] + 1.0; - grad[1] = 1.0 - 3.0*x[0]; - grad[2] = 1.0 - x[0]; - grad[3] = 1.0 - x[0]; - grad[4] = 1.0 - x[0]; - grad[5] = 2.0/3.0; - grad[6] = 0.0; - grad[7] = -1.0; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = x[3] + 3.0*x[1] + x[4] + x[2] - 1.0; - grad[13] = 3.0*x[0]; - grad[14] = x[0]; - grad[15] = x[0]; - grad[16] = x[0]; - grad[17] = -2.0/3.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = 0.0; - grad[21] = -1.0; - grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 0.0; - grad[25] = 0.0; + grad[23] = x[1] - 1.0; + grad[24] = x[1] - 1.0; + grad[25] = x[0] - x[3]; grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = -1.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = -1.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 1.0; - grad[37] = 1.0; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = -1.0/3.0; - grad[42] = 0.0; - grad[43] = -1.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = -1.0; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = 0.0; - grad[53] = 1.0/3.0; - grad[54] = 0.0; - grad[55] = 0.0; - grad[56] = 0.50; - grad[57] = 0.50; - grad[58] = 0.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = 0.0; - grad[62] = -0.50; - grad[63] = -0.50; - grad[64] = 0.0; - grad[65] = 0.0; - grad[66] = 0.0; - grad[67] = 0.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = 1.0; - grad[71] = 0.0; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 0.0; - grad[75] = 0.0; - grad[76] = -1.0; - grad[77] = 0.0; - } - - return; -};
    - -
    [docs]/** - local minimization for clinopyroxene -*/ -void cpx_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[8]*x[4] - x[8]*x[0] + x[8] - x[3]*x[4] - x[3]*x[0] + x[3] + x[4]*x[7] - x[4]*x[1] + x[4] + x[7]*x[0] - x[7] - x[0]*x[1] + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + x[8]*x[4] + x[8]*x[0] + x[3]*x[4] + x[3]*x[0] - x[4]*x[7] + x[4]*x[1] - x[4] - x[7]*x[0] + x[0]*x[1] - x[0]); - result[2] = ( eps_sf + x[6] + x[5] - x[8] - x[3] + 2.0*x[7] - x[1]); - result[3] = ( eps_sf + -x[5]); - result[4] = ( eps_sf + -x[6]); - result[5] = ( eps_sf + -x[7]); - result[6] = ( eps_sf + x[8]*x[4] + x[3]*x[4] + x[2]*x[0] - x[2] - x[4]*x[7] + x[4]*x[1] - x[4]); - result[7] = ( eps_sf + -x[8]*x[4] - x[3]*x[4] - x[2]*x[0] + x[4]*x[7] - x[4]*x[1] + x[4]); - result[8] = ( eps_sf + x[8] + x[3] + x[2] - 1.0); - result[9] = ( eps_sf + -x[3]); - result[10] = ( eps_sf + -x[8]); - result[11] = ( eps_sf + 0.5*x[1] - 1.0); - result[12] = ( eps_sf + -0.5*x[1]); - - if (grad) { - grad[0] = -x[8] - x[3] + x[7] - x[1] + 1.0; - grad[1] = -x[4] - x[0] + 1.0; - grad[2] = 0.0; - grad[3] = -x[4] - x[0] + 1.0; - grad[4] = -x[8] - x[3] + x[7] - x[1] + 1.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = x[4] + x[0] - 1.0; - grad[8] = -x[4] - x[0] + 1.0; - grad[9] = x[8] + x[3] - x[7] + x[1] - 1.0; - grad[10] = x[4] + x[0]; - grad[11] = 0.0; - grad[12] = x[4] + x[0]; - grad[13] = x[8] + x[3] - x[7] + x[1] - 1.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = -x[4] - x[0]; - grad[17] = x[4] + x[0]; - grad[18] = 0.0; - grad[19] = -1.0; - grad[20] = 0.0; - grad[21] = -1.0; - grad[22] = 0.0; - grad[23] = 1.0; - grad[24] = 1.0; - grad[25] = 2.0; - grad[26] = -1.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = -1.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = 0.0; - grad[42] = -1.0; - grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = -1.0; - grad[53] = 0.0; - grad[54] = x[2]; - grad[55] = x[4]; - grad[56] = x[0] - 1.0; - grad[57] = x[4]; - grad[58] = x[8] + x[3] - x[7] + x[1] - 1.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = -x[4]; - grad[62] = x[4]; - grad[63] = -x[2]; - grad[64] = -x[4]; - grad[65] = -x[0]; - grad[66] = -x[4]; - grad[67] = -x[8] - x[3] + x[7] - x[1] + 1.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = x[4]; - grad[71] = -x[4]; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 1.0; - grad[75] = 1.0; - grad[76] = 0.0; - grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = 0.0; - grad[80] = 1.0; - grad[81] = 0.0; - grad[82] = 0.0; - grad[83] = 0.0; - grad[84] = -1.0; - grad[85] = 0.0; - grad[86] = 0.0; - grad[87] = 0.0; - grad[88] = 0.0; - grad[89] = 0.0; - grad[90] = 0.0; - grad[91] = 0.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = 0.0; - grad[95] = 0.0; - grad[96] = 0.0; - grad[97] = 0.0; - grad[98] = -1.0; - grad[99] = 0.0; - grad[100] = 0.50; - grad[101] = 0.0; - grad[102] = 0.0; - grad[103] = 0.0; - grad[104] = 0.0; - grad[105] = 0.0; - grad[106] = 0.0; - grad[107] = 0.0; - grad[108] = 0.0; - grad[109] = -0.50; - grad[110] = 0.0; - grad[111] = 0.0; - grad[112] = 0.0; - grad[113] = 0.0; - grad[114] = 0.0; - grad[115] = 0.0; - grad[116] = 0.0; - } - - return; -};
    - - -
    [docs]/** - local minimization for epidote -*/ -void ep_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0] + x[1]); - result[1] = ( eps_sf + x[0] - x[1] - 1.0); - result[2] = ( eps_sf + -x[0] - x[1]); - result[3] = ( eps_sf + x[0] + x[1] - 1.0); - - if (grad) { - grad[0] = -1.0; - grad[1] = 1.0; - grad[2] = 1.0; - grad[3] = -1.0; - grad[4] = -1.0; - grad[5] = -1.0; - grad[6] = 1.0; - grad[7] = 1.0; - } - - return; -};
    - - -
    [docs]/** - local minimization for fluid -*/ -void fl_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 1.0); - result[1] = ( eps_sf + -x[1]); - result[2] = ( eps_sf + -x[0]); - result[3] = ( eps_sf + -x[2]); - result[4] = ( eps_sf + -x[3]); - result[5] = ( eps_sf + -x[4]); - result[6] = ( eps_sf + -x[5]); - result[7] = ( eps_sf + -x[6]); - result[8] = ( eps_sf + -x[7]); - result[9] = ( eps_sf + -x[8]); - result[10] = ( eps_sf + -x[9]); - result[11] = ( eps_sf + x[9] - 1.0); - - if (grad) { - grad[0] = 1.00; - grad[1] = 1.00; - grad[2] = 1.00; - grad[3] = 1.00; - grad[4] = 1.00; - grad[5] = 1.00; - grad[6] = 1.00; - grad[7] = 1.00; - grad[8] = 1.00; - grad[9] = 1.00; - grad[10] = 0.0; - grad[11] = -1.00; - grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = -1.00; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 0.0; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = -1.00; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = 0.0; - grad[42] = 0.0; - grad[43] = -1.00; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = 0.0; - grad[53] = 0.0; - grad[54] = -1.00; - grad[55] = 0.0; - grad[56] = 0.0; - grad[57] = 0.0; - grad[58] = 0.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = 0.0; - grad[62] = 0.0; - grad[63] = 0.0; - grad[64] = 0.0; - grad[65] = -1.00; - grad[66] = 0.0; - grad[67] = 0.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = 0.0; - grad[71] = 0.0; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 0.0; - grad[75] = 0.0; - grad[76] = -1.00; - grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = 0.0; - grad[80] = 0.0; - grad[81] = 0.0; - grad[82] = 0.0; - grad[83] = 0.0; - grad[84] = 0.0; - grad[85] = 0.0; - grad[86] = 0.0; - grad[87] = -1.00; - grad[88] = 0.0; - grad[89] = 0.0; - grad[90] = 0.0; - grad[91] = 0.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = 0.0; - grad[95] = 0.0; - grad[96] = 0.0; - grad[97] = 0.0; - grad[98] = -1.00; - grad[99] = 0.0; - grad[100] = 0.0; - grad[101] = 0.0; - grad[102] = 0.0; - grad[103] = 0.0; - grad[104] = 0.0; - grad[105] = 0.0; - grad[106] = 0.0; - grad[107] = 0.0; - grad[108] = 0.0; - grad[109] = -1.00; - grad[110] = 0.0; - grad[111] = 0.0; - grad[112] = 0.0; - grad[113] = 0.0; - grad[114] = 0.0; - grad[115] = 0.0; - grad[116] = 0.0; - grad[117] = 0.0; - grad[118] = 0.0; - grad[119] = 1.00; - } - - return; -};
    - - -
    [docs]/** - local minimization for garnet -*/ -void g_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[1]*x[0] + x[1] + x[0] - 1.0); - result[1] = ( eps_sf + x[1]*x[0] - x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + x[3] + x[2] + 2.0*x[4] - 1.0); - result[4] = ( eps_sf + -x[3]); - result[5] = ( eps_sf + -x[2]); - result[6] = ( eps_sf + -x[4]); - - if (grad) { - grad[0] = 1.0 - x[1]; - grad[1] = 1.0 - x[0]; - grad[2] = 0.0; - grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = x[1] - 1.0; - grad[6] = x[0]; - grad[7] = 0.0; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = 0.0; - grad[11] = -1.0; - grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = 1.0; - grad[18] = 1.0; - grad[19] = 2.0; - grad[20] = 0.0; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -1.0; - grad[24] = 0.0; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = -1.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = -1.0; - } - - return; -};
    - - -
    [docs]/** - local minimization for hornblende -*/ -void hb_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[3] - 1.0); - result[1] = ( eps_sf + x[3]*x[4] - x[3]); - result[2] = ( eps_sf + -x[3]*x[4]); - result[3] = ( eps_sf + -x[8] + x[0] - 1.0); - result[4] = ( eps_sf + x[8] - x[0]); - result[5] = ( eps_sf + x[9]*x[6] + x[9]*x[7] + x[9]*x[1] - x[9] - x[6]*x[0] + x[6] - x[7]*x[0] + x[7] - x[0]*x[1] + x[0] + x[1] - 1.0); - result[6] = ( eps_sf + -x[9]*x[6] - x[9]*x[7] - x[9]*x[1] + x[9] + x[6]*x[0] + x[7]*x[0] + x[0]*x[1] - x[0]); - result[7] = ( eps_sf + -x[1]); - result[8] = ( eps_sf + -x[6]); - result[9] = ( eps_sf + -x[7]); - result[10] = ( eps_sf + -x[5]); - result[11] = ( eps_sf + 1.5*x[8] - x[9]*x[6] - x[9]*x[7] - x[9]*x[1] + x[9] - x[5]*x[0] + x[5] - x[0]*x[2] + x[0] + x[2] - 1.0); - result[12] = ( eps_sf + -1.5*x[8] + x[9]*x[6] + x[9]*x[7] + x[9]*x[1] - x[9] + x[5]*x[0] + x[0]*x[2] - x[0]); - result[13] = ( eps_sf + -x[2]); - result[14] = ( eps_sf + 0.25*x[3] + 0.5*x[6] + 0.5*x[7] + 0.5*x[1] - 0.5*x[2] - 1.0); - result[15] = ( eps_sf + -0.25*x[3] - 0.5*x[6] - 0.5*x[7] - 0.5*x[1] + 0.5*x[2]); - result[16] = ( eps_sf + x[7] - 1.0); - - if (grad) { - grad[0] = 0.0; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = 1.0; - grad[4] = 0.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = 0.0; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = x[4] - 1.0; - grad[14] = x[3]; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = 0.0; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -x[4]; - grad[24] = -x[3]; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 1.0; - grad[31] = 0.0; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = -1.0; - grad[39] = 0.0; - grad[40] = -1.0; - grad[41] = 0.0; - grad[42] = 0.0; - grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 1.0; - grad[49] = 0.0; - grad[50] = -x[6] - x[7] - x[1] + 1.0; - grad[51] = x[9] - x[0] + 1.0; - grad[52] = 0.0; - grad[53] = 0.0; - grad[54] = 0.0; - grad[55] = 0.0; - grad[56] = x[9] - x[0] + 1.0; - grad[57] = x[9] - x[0] + 1.0; - grad[58] = 0.0; - grad[59] = x[6] + x[7] + x[1] - 1.0; - grad[60] = x[6] + x[7] + x[1] - 1.0; - grad[61] = -x[9] + x[0]; - grad[62] = 0.0; - grad[63] = 0.0; - grad[64] = 0.0; - grad[65] = 0.0; - grad[66] = -x[9] + x[0]; - grad[67] = -x[9] + x[0]; - grad[68] = 0.0; - grad[69] = -x[6] - x[7] - x[1] + 1.0; - grad[70] = 0.0; - grad[71] = -1.0; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 0.0; - grad[75] = 0.0; - grad[76] = 0.0; - grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = 0.0; - grad[80] = 0.0; - grad[81] = 0.0; - grad[82] = 0.0; - grad[83] = 0.0; - grad[84] = 0.0; - grad[85] = 0.0; - grad[86] = -1.0; - grad[87] = 0.0; - grad[88] = 0.0; - grad[89] = 0.0; - grad[90] = 0.0; - grad[91] = 0.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = 0.0; - grad[95] = 0.0; - grad[96] = 0.0; - grad[97] = -1.0; - grad[98] = 0.0; - grad[99] = 0.0; - grad[100] = 0.0; - grad[101] = 0.0; - grad[102] = 0.0; - grad[103] = 0.0; - grad[104] = 0.0; - grad[105] = -1.0; - grad[106] = 0.0; - grad[107] = 0.0; - grad[108] = 0.0; - grad[109] = 0.0; - grad[110] = -x[5] - x[2] + 1.0; - grad[111] = -x[9]; - grad[112] = 1.0 - x[0]; - grad[113] = 0.0; - grad[114] = 0.0; - grad[115] = 1.0 - x[0]; - grad[116] = -x[9]; - grad[117] = -x[9]; - grad[118] = 1.50; - grad[119] = -x[6] - x[7] - x[1] + 1.0; - grad[120] = x[5] + x[2] - 1.0; - grad[121] = x[9]; - grad[122] = x[0]; - grad[123] = 0.0; - grad[124] = 0.0; - grad[125] = x[0]; - grad[126] = x[9]; - grad[127] = x[9]; - grad[128] = -1.50; - grad[129] = x[6] + x[7] + x[1] - 1.0; - grad[130] = 0.0; - grad[131] = 0.0; - grad[132] = -1.0; - grad[133] = 0.0; - grad[134] = 0.0; - grad[135] = 0.0; - grad[136] = 0.0; - grad[137] = 0.0; - grad[138] = 0.0; - grad[139] = 0.0; - grad[140] = 0.0; - grad[141] = 0.50; - grad[142] = -0.50; - grad[143] = 0.250; - grad[144] = 0.0; - grad[145] = 0.0; - grad[146] = 0.50; - grad[147] = 0.50; - grad[148] = 0.0; - grad[149] = 0.0; - grad[150] = 0.0; - grad[151] = -0.50; - grad[152] = 0.50; - grad[153] = -0.250; - grad[154] = 0.0; - grad[155] = 0.0; - grad[156] = -0.50; - grad[157] = -0.50; - grad[158] = 0.0; - grad[159] = 0.0; - grad[160] = 0.0; - grad[161] = 0.0; - grad[162] = 0.0; - grad[163] = 0.0; - grad[164] = 0.0; - grad[165] = 0.0; - grad[166] = 0.0; - grad[167] = 1.0; - grad[168] = 0.0; - grad[169] = 0.0; - } - - return; -};
    - - -
    [docs]/** - Inequality constraints for ilm -*/ -void ilm_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + 0.5*x[0]*x[1] - 0.5*x[0] - 0.5*x[2]); - result[1] = ( eps_sf + -0.5*x[0] + 0.5*x[3]); - result[2] = ( eps_sf + x[0] - 1.0); - result[3] = ( eps_sf + -0.5*x[0]*x[1] + 0.5*x[2] - 0.5*x[3]); - result[4] = ( eps_sf + 0.5*x[0]*x[1] - 0.5*x[0] + 0.5*x[2]); - result[5] = ( eps_sf + -0.5*x[0] - 0.5*x[3]); - result[6] = ( eps_sf + x[0] - 1.0); - result[7] = ( eps_sf + -0.5*x[0]*x[1] - 0.5*x[2] + 0.5*x[3]); - - if (grad) { - grad[0] = 0.5*x[1] - 0.5; - grad[1] = 0.5*x[0]; - grad[2] = -0.500; - grad[3] = 0.0; - grad[4] = -0.500; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = 0.500; - grad[8] = 1.00; - grad[9] = 0.0; - grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = -0.5*x[1]; - grad[13] = -0.5*x[0]; - grad[14] = 0.500; - grad[15] = -0.500; - grad[16] = 0.5*x[1] - 0.5; - grad[17] = 0.5*x[0]; - grad[18] = 0.500; - grad[19] = 0.0; - grad[20] = -0.500; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -0.500; - grad[24] = 1.00; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = -0.5*x[1]; - grad[29] = -0.5*x[0]; - grad[30] = -0.500; - grad[31] = 0.500; - } - - return; -};
    - - - -
    [docs]/** - Inequality constraints for liqHw -*/ -void liq_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf +x[6] +x[3] +x[2] +x[10] +x[5] +x[4] +x[8] +x[1] +x[7] +x[0] - 0.25*x[9]*(-3.0*x[6] - 3.0*x[3] - 3.0*x[2] - 3.0*x[10] - 3.0*x[5] - 3.0*x[4] - 3.0*x[8] - 3.0*x[1] - 3.0*x[7] - 3.0*x[0] + 4.0) - 1.0); - result[1] = ( eps_sf + -0.75*x[1]*x[9] - x[1] +x[9]); - result[2] = ( eps_sf + -0.75*x[0]*x[9] - x[0] +x[9]); - result[3] = ( eps_sf + -0.75*x[4]*x[9] - x[4]); - result[4] = ( eps_sf + -0.75*x[5]*x[9] - x[5]); - result[5] = ( eps_sf + -0.75*x[6]*x[9] - x[6]); - result[6] = ( eps_sf + -0.75*x[7]*x[9] - x[7]); - result[7] = ( eps_sf + -0.75*x[8]*x[9] - x[8]); - result[8] = ( eps_sf + -x[9]); - result[9] = ( eps_sf + -x[3] - x[2] - 0.75*x[9]*(x[3] + x[2])); - result[10] = ( eps_sf + 0.75*x[10]*x[9] +x[10] - 1.0); - result[11] = ( eps_sf + -4.0*x[2]*(0.75*x[9] + 1.0)); - result[12] = ( eps_sf + -4.0*x[3]*(0.75*x[9] + 1.0)); - result[13] = ( eps_sf + -x[0]*(0.75*x[9] + 1.0) +x[9]); - result[14] = ( eps_sf + -x[1]*(0.75*x[9] + 1.0) +x[9]); - result[15] = ( eps_sf + 2.0*x[9] - (0.75*x[9] + 1.0)*(4.0*x[3] + 4.0*x[2] + x[1] + x[0])); - result[16] = ( eps_sf + -x[10]*(0.75*x[9] + 1.0)); - result[17] = ( eps_sf + 0.75*x[10]*x[9] +x[10] - 1.0); - - if (grad) { - grad[0] = 0.75*x[9] + 1.0; - grad[1] = 0.75*x[9] + 1.0; - grad[2] = 0.75*x[9] + 1.0; - grad[3] = 0.75*x[9] + 1.0; - grad[4] = 0.75*x[9] + 1.0; - grad[5] = 0.75*x[9] + 1.0; - grad[6] = 0.75*x[9] + 1.0; - grad[7] = 0.75*x[9] + 1.0; - grad[8] = 0.75*x[9] + 1.0; - grad[9] = 0.75*x[6] + 0.75*x[3] + 0.75*x[2] + 0.75*x[10] + 0.75*x[5] + 0.75*x[4] + 0.75*x[8] + 0.75*x[1] + 0.75*x[7] + 0.75*x[0] - 1.0; - grad[10] = 0.75*x[9] + 1.0; - grad[11] = 0.0; - grad[12] = -0.75*x[9] - 1.0; - grad[13] = 0.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = 1.0 - 0.75*x[1]; - grad[21] = 0.0; - grad[22] = -0.75*x[9] - 1.0; - grad[23] = 0.0; - grad[24] = 0.0; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 1.0 - 0.75*x[0]; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = -0.75*x[9] - 1.0; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = 0.0; - grad[42] = -0.75*x[4]; - grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = -0.75*x[9] - 1.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = 0.0; - grad[53] = -0.75*x[5]; - grad[54] = 0.0; - grad[55] = 0.0; - grad[56] = 0.0; - grad[57] = 0.0; - grad[58] = 0.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = -0.75*x[9] - 1.0; - grad[62] = 0.0; - grad[63] = 0.0; - grad[64] = -0.75*x[6]; - grad[65] = 0.0; - grad[66] = 0.0; - grad[67] = 0.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = 0.0; - grad[71] = 0.0; - grad[72] = 0.0; - grad[73] = -0.75*x[9] - 1.0; - grad[74] = 0.0; - grad[75] = -0.75*x[7]; - grad[76] = 0.0; - grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = 0.0; - grad[80] = 0.0; - grad[81] = 0.0; - grad[82] = 0.0; - grad[83] = 0.0; - grad[84] = 0.0; - grad[85] = -0.75*x[9] - 1.0; - grad[86] = -0.75*x[8]; - grad[87] = 0.0; - grad[88] = 0.0; - grad[89] = 0.0; - grad[90] = 0.0; - grad[91] = 0.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = 0.0; - grad[95] = 0.0; - grad[96] = 0.0; - grad[97] = -1.00; - grad[98] = 0.0; - grad[99] = 0.0; - grad[100] = 0.0; - grad[101] = -0.75*x[9] - 1.0; - grad[102] = -0.75*x[9] - 1.0; - grad[103] = 0.0; - grad[104] = 0.0; - grad[105] = 0.0; - grad[106] = 0.0; - grad[107] = 0.0; - grad[108] = -0.75*x[3] - 0.75*x[2]; - grad[109] = 0.0; - grad[110] = 0.0; - grad[111] = 0.0; - grad[112] = 0.0; - grad[113] = 0.0; - grad[114] = 0.0; - grad[115] = 0.0; - grad[116] = 0.0; - grad[117] = 0.0; - grad[118] = 0.0; - grad[119] = 0.75*x[10]; - grad[120] = 0.75*x[9] + 1.0; - grad[121] = 0.0; - grad[122] = 0.0; - grad[123] = -3.0*x[9] - 4.0; - grad[124] = 0.0; - grad[125] = 0.0; - grad[126] = 0.0; - grad[127] = 0.0; - grad[128] = 0.0; - grad[129] = 0.0; - grad[130] = -3.0*x[2]; - grad[131] = 0.0; - grad[132] = 0.0; - grad[133] = 0.0; - grad[134] = 0.0; - grad[135] = -3.0*x[9] - 4.0; - grad[136] = 0.0; - grad[137] = 0.0; - grad[138] = 0.0; - grad[139] = 0.0; - grad[140] = 0.0; - grad[141] = -3.0*x[3]; - grad[142] = 0.0; - grad[143] = -0.75*x[9] - 1.0; - grad[144] = 0.0; - grad[145] = 0.0; - grad[146] = 0.0; - grad[147] = 0.0; - grad[148] = 0.0; - grad[149] = 0.0; - grad[150] = 0.0; - grad[151] = 0.0; - grad[152] = 1.0 - 0.75*x[0]; - grad[153] = 0.0; - grad[154] = 0.0; - grad[155] = -0.75*x[9] - 1.0; - grad[156] = 0.0; - grad[157] = 0.0; - grad[158] = 0.0; - grad[159] = 0.0; - grad[160] = 0.0; - grad[161] = 0.0; - grad[162] = 0.0; - grad[163] = 1.0 - 0.75*x[1]; - grad[164] = 0.0; - grad[165] = -0.75*x[9] - 1.0; - grad[166] = -0.75*x[9] - 1.0; - grad[167] = -3.0*x[9] - 4.0; - grad[168] = -3.0*x[9] - 4.0; - grad[169] = 0.0; - grad[170] = 0.0; - grad[171] = 0.0; - grad[172] = 0.0; - grad[173] = 0.0; - grad[174] = -3.0*x[3] - 3.0*x[2] - 0.75*x[1] - 0.75*x[0] + 2.0; - grad[175] = 0.0; - grad[176] = 0.0; - grad[177] = 0.0; - grad[178] = 0.0; - grad[179] = 0.0; - grad[180] = 0.0; - grad[181] = 0.0; - grad[182] = 0.0; - grad[183] = 0.0; - grad[184] = 0.0; - grad[185] = -0.75*x[10]; - grad[186] = -0.75*x[9] - 1.0; - grad[187] = 0.0; - grad[188] = 0.0; - grad[189] = 0.0; - grad[190] = 0.0; - grad[191] = 0.0; - grad[192] = 0.0; - grad[193] = 0.0; - grad[194] = 0.0; - grad[195] = 0.0; - grad[196] = 0.75*x[10]; - grad[197] = 0.75*x[9] + 1.0; - } - - return; -};
    - -
    [docs]/** - local minimization for muscovite -*/ -void mu_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[4] + x[3] - 1.0); - result[1] = ( eps_sf + -x[3]); - result[2] = ( eps_sf + -x[4]); - result[3] = ( eps_sf + -x[0]*x[1] + x[0] + x[1] - 1.0); - result[4] = ( eps_sf + x[0]*x[1] - x[0]); - result[5] = ( eps_sf + -x[1]); - result[6] = ( eps_sf + x[2] - 1.0); - result[7] = ( eps_sf + -x[2]); - result[8] = ( eps_sf + 0.5*x[4] + 0.5*x[1] - 1.0); - result[9] = ( eps_sf + -0.5*x[4] - 0.5*x[1]); - - if (grad) { - grad[0] = 0.0; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = 1.0; - grad[4] = 1.0; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = 0.0; - grad[8] = -1.0; - grad[9] = 0.0; - grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = 0.0; - grad[14] = -1.0; - grad[15] = 1.0 - x[1]; - grad[16] = 1.0 - x[0]; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = x[1] - 1.0; - grad[21] = x[0]; - grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 0.0; - grad[25] = 0.0; - grad[26] = -1.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = 1.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = -1.0; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = 0.50; - grad[42] = 0.0; - grad[43] = 0.0; - grad[44] = 0.50; - grad[45] = 0.0; - grad[46] = -0.50; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = -0.50; - } - - return; -};
    - - -
    [docs]/** - local minimization for olivine -*/ -void ol_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[2] + x[0] - 1.0); - result[1] = ( eps_sf + x[2] - x[0]); - result[2] = ( eps_sf + -x[1]*x[0] + x[1] + x[2] + x[0] - 1.0); - result[3] = ( eps_sf + x[1]*x[0] - x[2] - x[0]); - result[4] = ( eps_sf + -x[1]); - - if (grad) { - grad[0] = 1.0; - grad[1] = 0.0; - grad[2] = -1.0; - grad[3] = -1.0; - grad[4] = 0.0; - grad[5] = 1.0; - grad[6] = 1.0 - x[1]; - grad[7] = 1.0 - x[0]; - grad[8] = 1.0; - grad[9] = x[1] - 1.0; - grad[10] = x[0]; - grad[11] = -1.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - } - - return; -};
    - - -
    [docs]/** - local minimization for orthopyroxene -*/ -void opx_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[7]*x[3] - x[7]*x[0] + x[7] + x[3]*x[5] - x[3]*x[1] + x[3] + x[5]*x[0] - x[5] - x[0]*x[1] + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + x[7]*x[3] + x[7]*x[0] - x[3]*x[5] + x[3]*x[1] - x[3] - x[5]*x[0] + x[0]*x[1] - x[0]); - result[2] = ( eps_sf + x[6] + x[4] - x[7] + 2.0*x[5] - x[1]); - result[3] = ( eps_sf + -x[4]); - result[4] = ( eps_sf + -x[6]); - result[5] = ( eps_sf + -x[5]); - result[6] = ( eps_sf + -x[2]*x[0] + x[2] + x[7]*x[3] - x[7]*x[0] + x[7] - x[3]*x[5] + x[3]*x[1] - x[3] + x[0] - 1.0); - result[7] = ( eps_sf + x[2]*x[0] - x[7]*x[3] + x[7]*x[0] + x[3]*x[5] - x[3]*x[1] + x[3] - x[0]); - result[8] = ( eps_sf + -x[2]); - result[9] = ( eps_sf + -x[7]); - result[10] = ( eps_sf + 0.5*x[1] - 1.0); - result[11] = ( eps_sf + -0.5*x[1]); - - if (grad) { - grad[0] = -x[7] + x[5] - x[1] + 1.0; - grad[1] = -x[3] - x[0] + 1.0; - grad[2] = 0.0; - grad[3] = -x[7] + x[5] - x[1] + 1.0; - grad[4] = 0.0; - grad[5] = x[3] + x[0] - 1.0; - grad[6] = 0.0; - grad[7] = -x[3] - x[0] + 1.0; - grad[8] = x[7] - x[5] + x[1] - 1.0; - grad[9] = x[3] + x[0]; - grad[10] = 0.0; - grad[11] = x[7] - x[5] + x[1] - 1.0; - grad[12] = 0.0; - grad[13] = -x[3] - x[0]; - grad[14] = 0.0; - grad[15] = x[3] + x[0]; - grad[16] = 0.0; - grad[17] = -1.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = 1.0; - grad[21] = 2.0; - grad[22] = 1.0; - grad[23] = -1.0; - grad[24] = 0.0; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = -1.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = -1.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = 0.0; - grad[42] = 0.0; - grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = -1.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = -x[2] - x[7] + 1.0; - grad[49] = x[3]; - grad[50] = 1.0 - x[0]; - grad[51] = x[7] - x[5] + x[1] - 1.0; - grad[52] = 0.0; - grad[53] = -x[3]; - grad[54] = 0.0; - grad[55] = x[3] - x[0] + 1.0; - grad[56] = x[2] + x[7] - 1.0; - grad[57] = -x[3]; - grad[58] = x[0]; - grad[59] = -x[7] + x[5] - x[1] + 1.0; - grad[60] = 0.0; - grad[61] = x[3]; - grad[62] = 0.0; - grad[63] = -x[3] + x[0]; - grad[64] = 0.0; - grad[65] = 0.0; - grad[66] = -1.0; - grad[67] = 0.0; - grad[68] = 0.0; - grad[69] = 0.0; - grad[70] = 0.0; - grad[71] = 0.0; - grad[72] = 0.0; - grad[73] = 0.0; - grad[74] = 0.0; - grad[75] = 0.0; - grad[76] = 0.0; - grad[77] = 0.0; - grad[78] = 0.0; - grad[79] = -1.0; - grad[80] = 0.0; - grad[81] = 0.50; - grad[82] = 0.0; - grad[83] = 0.0; - grad[84] = 0.0; - grad[85] = 0.0; - grad[86] = 0.0; - grad[87] = 0.0; - grad[88] = 0.0; - grad[89] = -0.50; - grad[90] = 0.0; - grad[91] = 0.0; - grad[92] = 0.0; - grad[93] = 0.0; - grad[94] = 0.0; - grad[95] = 0.0; - } - - return; -};
    - - -
    [docs]/** - local minimization for felsdpar -*/ -void pl4T_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + -x[0]); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + -0.25*x[0] - 0.25); - result[4] = ( eps_sf + 0.25*x[0] - 0.75); - - if (grad) { - grad[0] = 1.0; - grad[1] = 1.0; - grad[2] = -1.0; - grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = -1.0; - grad[6] = -0.250; - grad[7] = 0.0; - grad[8] = 0.250; - grad[9] = 0.0; - } - - return; -};
    - - -
    [docs]/** - local minimization for spinel -*/ -void spn_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *SS_ref_db){ - result[0] = ( eps_sf + 1./3.*x[0]*x[3] + 1./3.*x[0] - 1./3.*x[3] - 2./3.*x[4] - 1./3.); - result[1] = ( eps_sf + -1./3.*x[0]*x[3] - 1./3.*x[0] - 2./3.*x[5]); - result[2] = ( eps_sf + -2./3.*x[1]*x[2] - 2./3.*x[1]*x[3] + 2./3.*x[1] + 1./3.*x[3] + 2./3.*x[4] + 2./3.*x[5] + 2./3.*x[6] - 2./3.); - result[3] = ( eps_sf + 2./3.*x[1]*x[2] + 2./3.*x[1]*x[3] - 2./3.*x[1] - 2./3.*x[6]); - result[4] = ( eps_sf + 1./3.*x[0]*x[3] + 1./3.*x[0] - 1./3.*x[3] + 1./3.*x[4] - 1./3.); - result[5] = ( eps_sf + -1./3.*x[0]*x[3] - 1./3.*x[0] + 1./3.*x[5]); - result[6] = ( eps_sf + -2./3.*x[1]*x[2] - 2./3.*x[1]*x[3] + 2./3.*x[1] + x[2] + 0.833333333333333*x[3] - 1./3.*x[4] - 1./3.*x[5] - 1./3.*x[6] - 2./3.); - result[7] = ( eps_sf + 2./3.*x[1]*x[2] + 2./3.*x[1]*x[3] - 2./3.*x[1] + 1./3.*x[6]); - result[8] = ( eps_sf + -x[2]); - result[9] = ( eps_sf + -0.5*x[3]); - - if (grad) { - grad[0] = 1./3.*x[3] + 1./3.; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = 1./3.*x[0] - 1./3.; - grad[4] = -2./3.; - grad[5] = 0.0; - grad[6] = 0.0; - grad[7] = -1./3.*x[3] - 1./3.; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = -1./3.*x[0]; - grad[11] = 0.0; - grad[12] = -2./3.; - grad[13] = 0.0; - grad[14] = 0.0; - grad[15] = -2./3.*x[2] - 2./3.*x[3] + 2./3.; - grad[16] = -2./3.*x[1]; - grad[17] = 1./3. - 2./3.*x[1]; - grad[18] = 2./3.; - grad[19] = 2./3.; - grad[20] = 2./3.; - grad[21] = 0.0; - grad[22] = 2./3.*x[2] + 2./3.*x[3] - 2./3.; - grad[23] = 2./3.*x[1]; - grad[24] = 2./3.*x[1]; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = -2./3.; - grad[28] = 1./3.*x[3] + 1./3.; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = 1./3.*x[0] - 1./3.; - grad[32] = 1./3.; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = -1./3.*x[3] - 1./3.; - grad[36] = 0.0; - grad[37] = 0.0; - grad[38] = -1./3.*x[0]; - grad[39] = 0.0; - grad[40] = 1./3.; - grad[41] = 0.0; - grad[42] = 0.0; - grad[43] = -2./3.*x[2] - 2./3.*x[3] + 2./3.; - grad[44] = 1.0 - 2./3.*x[1]; - grad[45] = 0.833333333333333 - 2./3.*x[1]; - grad[46] = -1./3.; - grad[47] = -1./3.; - grad[48] = -1./3.; - grad[49] = 0.0; - grad[50] = 2./3.*x[2] + 2./3.*x[3] - 2./3.; - grad[51] = 2./3.*x[1]; - grad[52] = 2./3.*x[1]; - grad[53] = 0.0; - grad[54] = 0.0; - grad[55] = 1./3.; - grad[56] = 0.0; - grad[57] = 0.0; - grad[58] = -1.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = 0.0; - grad[62] = 0.0; - grad[63] = 0.0; - grad[64] = 0.0; - grad[65] = 0.0; - grad[66] = -0.50; - grad[67] = 0.0; - grad[68] = 0.0; - grad[69] = 0.0; - } - - return; -};
    - -
    [docs]/** - local minimization for biotite -*/ -void bi_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[2]*x[0] + x[2] + 2.0/3.0*x[4] - x[3]*x[0] + x[3] - x[0]*x[1] + x[0] + x[1] - 1.0); - result[1] = ( eps_sf + x[2]*x[0] - 2.0/3.0*x[4] + x[3]*x[0] + x[0]*x[1] - x[0]); - result[2] = ( eps_sf + -x[2]); - result[3] = ( eps_sf + -x[3]); - result[4] = ( eps_sf + -x[1]); - result[5] = ( eps_sf + -1.0/3.0*x[4] + x[0] - 1.0); - result[6] = ( eps_sf + 1.0/3.0*x[4] - x[0]); - result[7] = ( eps_sf + 0.5*x[2] + 0.5*x[1] - 0.5); - result[8] = ( eps_sf + -0.5*x[2] - 0.5*x[1] - 0.5); - result[9] = ( eps_sf + x[3] - 1.0); - result[10] = ( eps_sf + -x[3]); - - if (grad) { - grad[0] = -x[2] - x[3] - x[1] + 1.0; - grad[1] = 1.0 - x[0]; - grad[2] = 1.0 - x[0]; - grad[3] = 1.0 - x[0]; - grad[4] = 2.0/3.0; - grad[5] = x[2] + x[3] + x[1] - 1.0; - grad[6] = x[0]; - grad[7] = x[0]; - grad[8] = x[0]; - grad[9] = -2.0/3.0; - grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = -1.0; - grad[13] = 0.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = -1.0; - grad[19] = 0.0; - grad[20] = 0.0; - grad[21] = -1.0; - grad[22] = 0.0; - grad[23] = 0.0; - grad[24] = 0.0; - grad[25] = 1.0; - grad[26] = 0.0; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = -1.0/3.0; - grad[30] = -1.0; - grad[31] = 0.0; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = 1.0/3.0; - grad[35] = 0.0; - grad[36] = 0.5; - grad[37] = 0.5; - grad[38] = 0.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = -0.5; - grad[42] = -0.5; - grad[43] = 0.0; - grad[44] = 0.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 1.0; - grad[49] = 0.0; - grad[50] = 0.0; - grad[51] = 0.0; - grad[52] = 0.0; - grad[53] = -1.0; - grad[54] = 0.0; - } - - return; -};
    - -
    [docs]/** - local minimization for cordierite -*/ -void cd_ig_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]); - result[1] = ( eps_sf + x[0] - 1.0); - result[2] = ( eps_sf + -x[1]); - result[3] = ( eps_sf + x[1] - 1.0); - - if (grad) { - grad[0] = -1.0; - grad[1] = 0.0; - grad[2] = 1.0; - grad[3] = 0.0; - grad[4] = 0.0; - grad[5] = -1.0; - grad[6] = 0.0; - grad[7] = 1.0; - } - - return; -};
    - - - -//--------------------------------------------------------------------------- -//---------------------------------Evans&Frost,2021-------------------------- -//--------------------------------------------------------------------------- - - -
    [docs]/** - Inequality constraints for fluid -*/ -void fluid_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]); - result[1] = ( eps_sf + x[0] - 1.0); - - if (grad) { - grad[0] = -1.0; - grad[1] = 1.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for ol -*/ -void ol_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - 1.0); - result[1] = ( eps_sf + -x[0]); - - if (grad) { - grad[0] = 1.0; - grad[1] = -1.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for br -*/ -void br_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - 1.0); - result[1] = ( eps_sf + -x[0]); - - if (grad) { - grad[0] = 1.0; - grad[1] = -1.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for ch -*/ -void ch_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - 1.0); - result[1] = ( eps_sf + -x[0]); - - if (grad) { - grad[0] = 1.0; - grad[1] = -1.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for atg -*/ -void atg_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] -x[0]*x[2] + x[0] + x[1]*x[3] + x[1] + x[2]*x[3] + x[2] -x[3] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] + x[0]*x[2] -x[0] -x[1]*x[3] -x[2]*x[3] + x[3]); - result[2] = ( eps_sf + -x[2]); - result[3] = ( eps_sf + -x[1]); - result[4] = ( eps_sf + x[0] - 0.5*x[1]*x[3] - 0.5*x[2]*x[3] + 0.5*x[3] - 1.0); - result[5] = ( eps_sf + -x[0] + 0.5*x[1]*x[3] + 0.5*x[2]*x[3] - 0.5*x[3]); - result[6] = ( eps_sf + 0.5*x[1] + 0.5*x[2] - 1.0); - result[7] = ( eps_sf + -0.5*x[1] - 0.5*x[2]); - - if (grad) { - grad[0] = -x[1] -x[2] + 1.0; - grad[1] = -x[0] + x[3] + 1.0; - grad[2] = -x[0] + x[3] + 1.0; - grad[3] = x[1] + x[2] - 1.0; - grad[4] = x[1] + x[2] - 1.0; - grad[5] = x[0] -x[3]; - grad[6] = x[0] -x[3]; - grad[7] = -x[1] -x[2] + 1.0; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = -1.0; - grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 1.0; - grad[17] = -0.5*x[3]; - grad[18] = -0.5*x[3]; - grad[19] = -0.5*x[1] - 0.5*x[2] + 0.5; - grad[20] = -1.0; - grad[21] = 0.5*x[3]; - grad[22] = 0.5*x[3]; - grad[23] = 0.5*x[1] + 0.5*x[2] - 0.5; - grad[24] = 0.0; - grad[25] = 0.50; - grad[26] = 0.50; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = -0.50; - grad[30] = -0.50; - grad[31] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for g -*/ -void g_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - 1.0); - result[1] = ( eps_sf + -x[0]); - - if (grad) { - grad[0] = 1.0; - grad[1] = -1.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for ta -*/ -void ta_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[3] + x[0] + x[3]*x[4] + x[3] -x[4] - 1.0); - result[1] = ( eps_sf + x[0]*x[3] -x[0] -x[3]*x[4] + x[4]); - result[2] = ( eps_sf + -x[3]); - result[3] = ( eps_sf + -x[0]*x[1] -x[0]*x[2] + x[0] + x[1] + x[2] - 0.5*x[3]*x[4] + 0.5*x[4] - 1.0); - result[4] = ( eps_sf + x[0]*x[1] + x[0]*x[2] -x[0] + 0.5*x[3]*x[4] - 0.5*x[4]); - result[5] = ( eps_sf + -x[2]); - result[6] = ( eps_sf + -x[1]); - result[7] = ( eps_sf + x[1] + x[2] -x[3] - 1.0); - result[8] = ( eps_sf + -x[1] -x[2] + x[3]); - - if (grad) { - grad[0] = 1.0 -x[3]; - grad[1] = 0.0; - grad[2] = 0.0; - grad[3] = -x[0] + x[4] + 1.0; - grad[4] = x[3] - 1.0; - grad[5] = x[3] - 1.0; - grad[6] = 0.0; - grad[7] = 0.0; - grad[8] = x[0] -x[4]; - grad[9] = 1.0 -x[3]; - grad[10] = 0.0; - grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - grad[15] = -x[1] -x[2] + 1.0; - grad[16] = 1.0 -x[0]; - grad[17] = 1.0 -x[0]; - grad[18] = -0.5*x[4]; - grad[19] = 0.5 - 0.5*x[3]; - grad[20] = x[1] + x[2] - 1.0; - grad[21] = x[0]; - grad[22] = x[0]; - grad[23] = 0.5*x[4]; - grad[24] = 0.5*x[3] - 0.5; - grad[25] = 0.0; - grad[26] = 0.0; - grad[27] = -1.0; - grad[28] = 0.0; - grad[29] = 0.0; - grad[30] = 0.0; - grad[31] = -1.0; - grad[32] = 0.0; - grad[33] = 0.0; - grad[34] = 0.0; - grad[35] = 0.0; - grad[36] = 1.0; - grad[37] = 1.0; - grad[38] = -1.0; - grad[39] = 0.0; - grad[40] = 0.0; - grad[41] = -1.0; - grad[42] = -1.0; - grad[43] = 1.0; - grad[44] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for chl -*/ -void chl_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] + x[0]*x[3] + x[0] + x[1]*x[4] + x[1] -x[3]*x[4] -x[3] -x[4] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] -x[0]*x[3] -x[0] -x[1]*x[4] + x[3]*x[4] + x[4]); - result[2] = ( eps_sf + -x[1] + x[3]); - result[3] = ( eps_sf + x[0] - 0.25*x[1]*x[4] - 0.25*x[1]*x[5] - 0.25*x[2]*x[5] + 0.25*x[3]*x[4] - 0.25*x[3]*x[5] + 0.25*x[4] + 0.25*x[5] - 1.0); - result[4] = ( eps_sf + -x[0] + 0.25*x[1]*x[4] + 0.25*x[1]*x[5] + 0.25*x[2]*x[5] - 0.25*x[3]*x[4] + 0.25*x[3]*x[5] - 0.25*x[4] - 0.25*x[5]); - result[5] = ( eps_sf + -x[0]*x[1] -x[0]*x[2] -x[0]*x[3] + x[0] + x[1]*x[5] + x[1] + x[2]*x[5] + x[2] + x[3]*x[5] + x[3] -x[5] - 1.0); - result[6] = ( eps_sf + x[0]*x[1] + x[0]*x[2] + x[0]*x[3] -x[0] -x[1]*x[5] -x[2]*x[5] -x[3]*x[5] + x[5]); - result[7] = ( eps_sf + -x[2]); - result[8] = ( eps_sf + -x[1] -x[3]); - result[9] = ( eps_sf + x[1] + 0.5*x[2] - 1.0); - result[10] = ( eps_sf + -x[1] - 0.5*x[2]); - - if (grad) { - grad[0] = -x[1] + x[3] + 1.0; - grad[1] = -x[0] + x[4] + 1.0; - grad[2] = 0.0; - grad[3] = x[0] -x[4] - 1.0; - grad[4] = x[1] -x[3] - 1.0; - grad[5] = 0.0; - grad[6] = x[1] -x[3] - 1.0; - grad[7] = x[0] -x[4]; - grad[8] = 0.0; - grad[9] = -x[0] + x[4]; - grad[10] = -x[1] + x[3] + 1.0; - grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - grad[15] = 1.0; - grad[16] = 0.0; - grad[17] = 0.0; - grad[18] = 1.0; - grad[19] = -0.25*x[4] - 0.25*x[5]; - grad[20] = -0.25*x[5]; - grad[21] = 0.25*x[4] - 0.25*x[5]; - grad[22] = -0.25*x[1] + 0.25*x[3] + 0.25; - grad[23] = -0.25*x[1] - 0.25*x[2] - 0.25*x[3] + 0.25; - grad[24] = -1.0; - grad[25] = 0.25*x[4] + 0.25*x[5]; - grad[26] = 0.25*x[5]; - grad[27] = -0.25*x[4] + 0.25*x[5]; - grad[28] = 0.25*x[1] - 0.25*x[3] - 0.25; - grad[29] = 0.25*x[1] + 0.25*x[2] + 0.25*x[3] - 0.25; - grad[30] = -x[1] -x[2] -x[3] + 1.0; - grad[31] = -x[0] + x[5] + 1.0; - grad[32] = -x[0] + x[5] + 1.0; - grad[33] = -x[0] + x[5] + 1.0; - grad[34] = 0.0; - grad[35] = x[1] + x[2] + x[3] - 1.0; - grad[36] = x[1] + x[2] + x[3] - 1.0; - grad[37] = x[0] -x[5]; - grad[38] = x[0] -x[5]; - grad[39] = x[0] -x[5]; - grad[40] = 0.0; - grad[41] = -x[1] -x[2] -x[3] + 1.0; - grad[42] = 0.0; - grad[43] = 0.0; - grad[44] = -1.0; - grad[45] = 0.0; - grad[46] = 0.0; - grad[47] = 0.0; - grad[48] = 0.0; - grad[49] = -1.0; - grad[50] = 0.0; - grad[51] = -1.0; - grad[52] = 0.0; - grad[53] = 0.0; - grad[54] = 0.0; - grad[55] = 1.0; - grad[56] = 0.50; - grad[57] = 0.0; - grad[58] = 0.0; - grad[59] = 0.0; - grad[60] = 0.0; - grad[61] = -1.0; - grad[62] = -0.50; - grad[63] = 0.0; - grad[64] = 0.0; - grad[65] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for anth -*/ -void anth_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - x[1]*x[3] + 1.5*x[2] + x[3] - 1.0); - result[1] = ( eps_sf + -x[0] + x[1]*x[3] - 1.5*x[2] - x[3]); - result[2] = ( eps_sf + x[0] - x[2] - 1.0); - result[3] = ( eps_sf + -x[0] + x[2]); - result[4] = ( eps_sf + -x[1]); - result[5] = ( eps_sf + -x[0]*x[1] + x[0] + x[1]*x[3] + x[1] - x[3] - 1.0); - result[6] = ( eps_sf + x[0]*x[1] - x[0] - x[1]*x[3] + x[3]); - result[7] = ( eps_sf + -0.5*x[1]); - result[8] = ( eps_sf + 0.5*x[1] - 1.0); - - if (grad) { - grad[0] = 1.0; - grad[1] = -x[3]; - grad[2] = 1.5; - grad[3] = 1.0 - x[1]; - grad[4] = -1.0; - grad[5] = x[3]; - grad[6] = -1.5; - grad[7] = x[1] - 1.0; - grad[8] = 1.0; - grad[9] = 0.0; - grad[10] = -1.0; - grad[11] = 0.0; - grad[12] = -1.0; - grad[13] = 0.0; - grad[14] = 1.0; - grad[15] = 0.0; - grad[16] = 0.0; - grad[17] = -1.0; - grad[18] = 0.0; - grad[19] = 0.0; - grad[20] = 1.0 - x[1]; - grad[21] = -x[0] + x[3] + 1.0; - grad[22] = 0.0; - grad[23] = x[1] - 1.0; - grad[24] = x[1] - 1.0; - grad[25] = x[0] - x[3]; - grad[26] = 0.0; - grad[27] = 1.0 - x[1]; - grad[28] = 0.0; - grad[29] = -0.50; - grad[30] = 0.0; - grad[31] = 0.0; - grad[32] = 0.0; - grad[33] = 0.50; - grad[34] = 0.0; - grad[35] = 0.0; - } - - return; -};
    - - -
    [docs]/** - Inequality constraints for spi -*/ -void spi_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[1]); - result[1] = ( eps_sf + x[1] - 1.0); - result[2] = ( eps_sf + x[0] - 1.0); - result[3] = ( eps_sf + -x[0]); - - if (grad) { - grad[0] = 0.0; - grad[1] = -1.0; - grad[2] = 0.0; - grad[3] = 1.0; - grad[4] = 1.0; - grad[5] = 0.0; - grad[6] = -1.0; - grad[7] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for opx -*/ -void opx_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + -x[0]*x[1] -x[0]*x[2] + x[0] + x[1] + x[2] - 0.5*x[3] - 1.0); - result[1] = ( eps_sf + x[0]*x[1] + x[0]*x[2] -x[0] + 0.5*x[3]); - result[2] = ( eps_sf + -x[2]); - result[3] = ( eps_sf + -x[1]); - result[4] = ( eps_sf + x[0] + 0.5*x[3] - 1.0); - result[5] = ( eps_sf + -x[0] - 0.5*x[3]); - result[6] = ( eps_sf + -0.5*x[1] - 0.5*x[2]); - result[7] = ( eps_sf + 0.5*x[1] + 0.5*x[2] - 1.0); - - if (grad) { - grad[0] = -x[1] -x[2] + 1.0; - grad[1] = 1.0 -x[0]; - grad[2] = 1.0 -x[0]; - grad[3] = -0.50; - grad[4] = x[1] + x[2] - 1.0; - grad[5] = x[0]; - grad[6] = x[0]; - grad[7] = 0.50; - grad[8] = 0.0; - grad[9] = 0.0; - grad[10] = -1.0; - grad[11] = 0.0; - grad[12] = 0.0; - grad[13] = -1.0; - grad[14] = 0.0; - grad[15] = 0.0; - grad[16] = 1.0; - grad[17] = 0.0; - grad[18] = 0.0; - grad[19] = 0.50; - grad[20] = -1.0; - grad[21] = 0.0; - grad[22] = 0.0; - grad[23] = -0.50; - grad[24] = 0.0; - grad[25] = -0.50; - grad[26] = -0.50; - grad[27] = 0.0; - grad[28] = 0.0; - grad[29] = 0.50; - grad[30] = 0.50; - grad[31] = 0.0; - } - - return; -};
    - -
    [docs]/** - Inequality constraints for po -*/ -void po_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = ( eps_sf + x[0] - 1.0); - result[1] = ( eps_sf + -x[0]); - - if (grad) { - grad[0] = 1.0; - grad[1] = -1.0; - } - - return; -};
    - -
    typedef struct global_min_datas { -
    global_variable gv;
    -
    bulk_info z_b;
    -
    obj_type *SS_objective;
    -
    sf_type *SS_sf;
    -
    PP_ref *PP_ref_db;
    -
    SS_ref *SS_ref_db;
    -
    csd_phase_set *cp;
    - -} global_min_data;
    - - -
    SS_ref NLopt_opt_alk_liq_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_liq, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, liq_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_liq(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_fl_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_fl, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, fl_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_fl(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_fsp_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_fsp, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, fsp_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_fsp(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_spn_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_spn, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, spn_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_spn(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_g_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_g, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, g_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_g(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_ol_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_ol, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, ol_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_ol(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_opx_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_opx, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, opx_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_opx(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_cpx_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_cpx, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, cpx_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_cpx(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_ilm_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_ilm, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, ilm_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_ilm(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_ness_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_ness, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, ness_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_ness(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_lct_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_lct, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, lct_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_lct(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_kals_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_kals, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, kals_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_kals(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_mel_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_mel, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, mel_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_mel(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_hb_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_hb, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, hb_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_hb(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_bi_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_bi, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, bi_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_bi(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_ep_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_ep, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, ep_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_ep(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_alk_cd_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_alk_cd, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, cd_alk_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_alk_cd(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    - - -
    SS_ref NLopt_opt_igd_liq_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_liq, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, liq_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_liq(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_fl_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_fl, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, fl_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_fl(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_fsp_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_fsp, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, fsp_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_fsp(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_spn_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_spn, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, spn_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_spn(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_g_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_g, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, g_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_g(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_ol_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_ol, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, ol_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_ol(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_opx_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_opx, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, opx_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_opx(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_cpx_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_cpx, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, cpx_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_cpx(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_ilm_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_ilm, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, ilm_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_ilm(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_hb_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_hb, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, hb_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_hb(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_bi_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_bi, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, bi_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_bi(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_igd_ep_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; + grad[27] = 1.0 - x[1]; + grad[28] = 0.0; + grad[29] = -0.50; + grad[30] = 0.0; + grad[31] = 0.0; + grad[32] = 0.0; + grad[33] = 0.50; + grad[34] = 0.0; + grad[35] = 0.0; } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_ep, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, ep_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_ep(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; + return; };
    -
    SS_ref NLopt_opt_igd_cd_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_igd_cd, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, cd_igd_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_igd_cd(n, x, NULL, &SS_ref_db); + +
    [docs]/** + Inequality constraints for spi +*/ +void spi_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[1]); + result[1] = ( eps_sf + x[1] - 1.0); + result[2] = ( eps_sf + x[0] - 1.0); + result[3] = ( eps_sf + -x[0]); + + if (grad) { + grad[0] = 0.0; + grad[1] = -1.0; + grad[2] = 0.0; + grad[3] = 1.0; + grad[4] = 1.0; + grad[5] = 0.0; + grad[6] = -1.0; + grad[7] = 0.0; } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); + + return; +};
    + +
    [docs]/** + Inequality constraints for opx +*/ +void opx_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + -x[0]*x[1] -x[0]*x[2] + x[0] + x[1] + x[2] - 0.5*x[3] - 1.0); + result[1] = ( eps_sf + x[0]*x[1] + x[0]*x[2] -x[0] + 0.5*x[3]); + result[2] = ( eps_sf + -x[2]); + result[3] = ( eps_sf + -x[1]); + result[4] = ( eps_sf + x[0] + 0.5*x[3] - 1.0); + result[5] = ( eps_sf + -x[0] - 0.5*x[3]); + result[6] = ( eps_sf + -0.5*x[1] - 0.5*x[2]); + result[7] = ( eps_sf + 0.5*x[1] + 0.5*x[2] - 1.0); + + if (grad) { + grad[0] = -x[1] -x[2] + 1.0; + grad[1] = 1.0 -x[0]; + grad[2] = 1.0 -x[0]; + grad[3] = -0.50; + grad[4] = x[1] + x[2] - 1.0; + grad[5] = x[0]; + grad[6] = x[0]; + grad[7] = 0.50; + grad[8] = 0.0; + grad[9] = 0.0; + grad[10] = -1.0; + grad[11] = 0.0; + grad[12] = 0.0; + grad[13] = -1.0; + grad[14] = 0.0; + grad[15] = 0.0; + grad[16] = 1.0; + grad[17] = 0.0; + grad[18] = 0.0; + grad[19] = 0.50; + grad[20] = -1.0; + grad[21] = 0.0; + grad[22] = 0.0; + grad[23] = -0.50; + grad[24] = 0.0; + grad[25] = -0.50; + grad[26] = -0.50; + grad[27] = 0.0; + grad[28] = 0.0; + grad[29] = 0.50; + grad[30] = 0.50; + grad[31] = 0.0; } - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; + + return; +};
    + +
    [docs]/** + Inequality constraints for po +*/ +void po_um_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = ( eps_sf + x[0] - 1.0); + result[1] = ( eps_sf + -x[0]); + + if (grad) { + grad[0] = 1.0; + grad[1] = -1.0; } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; + + return; };
    +
    typedef struct global_min_datas { +
    global_variable gv;
    +
    bulk_info z_b;
    +
    obj_type *SS_objective;
    +
    sf_type *SS_sf;
    +
    PP_ref *PP_ref_db;
    +
    SS_ref *SS_ref_db;
    +
    csd_phase_set *cp;
    + +} global_min_data;
    + +
    SS_ref NLopt_opt_mp_st_function(global_variable gv, SS_ref SS_ref_db){ int n_em = SS_ref_db.n_em; @@ -7348,6 +3480,47 @@

    Source code for NLopt_opt_function.c

         return SS_ref_db;
     };
    +
    SS_ref NLopt_opt_ig_fper_function(global_variable gv, SS_ref SS_ref_db){ + + int n_em = SS_ref_db.n_em; + unsigned int n = SS_ref_db.n_xeos; + unsigned int m = SS_ref_db.n_sf; + + double *x = SS_ref_db.iguess; + + for (int i = 0; i < (SS_ref_db.n_xeos); i++){ + SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; + SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; + } + + SS_ref_db.opt = nlopt_create(NLOPT_LD_CCSAQ, (n)); + nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); + nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); + nlopt_set_min_objective(SS_ref_db.opt, obj_ig_fper, &SS_ref_db); + nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, fper_ig_c, NULL, SS_ref_db.tol_sf); + nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); + nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); + + double minf; + if (gv.maxeval==1){ + // we are only interested in evaluating the objective function + minf = obj_ig_fper(n, x, NULL, &SS_ref_db); + } + else{ + // do optimization + SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); + } + /* Send back needed local solution parameters */ + for (int i = 0; i < SS_ref_db.n_xeos; i++){ + SS_ref_db.xeos[i] = x[i]; + } + + SS_ref_db.df = minf; + nlopt_destroy(SS_ref_db.opt); + + return SS_ref_db; +};
    +
    SS_ref NLopt_opt_ig_bi_function(global_variable gv, SS_ref SS_ref_db){ int n_em = SS_ref_db.n_em; @@ -7725,48 +3898,6 @@

    Source code for NLopt_opt_function.c

        return SS_ref_db;
     };
    -
    SS_ref NLopt_opt_ig_mu_function(global_variable gv, SS_ref SS_ref_db){ - - int n_em = SS_ref_db.n_em; - unsigned int n = SS_ref_db.n_xeos; - unsigned int m = SS_ref_db.n_sf; - - double *x = SS_ref_db.iguess; - - for (int i = 0; i < (SS_ref_db.n_xeos); i++){ - SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; - SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; - } - - SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); - nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); - nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); - nlopt_set_min_objective(SS_ref_db.opt, obj_ig_mu, &SS_ref_db); - nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, mu_ig_c, NULL, SS_ref_db.tol_sf); - nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); - nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); - - double minf; - if (gv.maxeval==1){ - // we are only interested in evaluating the objective function - minf = obj_ig_mu(n, x, NULL, &SS_ref_db); - } - else{ - // do optimization - SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); - } - - /* Send back needed local solution parameters */ - for (int i = 0; i < SS_ref_db.n_xeos; i++){ - SS_ref_db.xeos[i] = x[i]; - } - - SS_ref_db.df = minf; - nlopt_destroy(SS_ref_db.opt); - - return SS_ref_db; -};
    -
    SS_ref NLopt_opt_ig_ol_function(global_variable gv, SS_ref SS_ref_db){ int n_em = SS_ref_db.n_em; @@ -8498,6 +4629,8 @@

    Source code for NLopt_opt_function.c

       else if(gv.EM_database == 2){          // igneous
         if 		(strcmp( gv.SS_list[index], "bi") == 0 ){
           SS_ref_db  = NLopt_opt_ig_bi_function( gv, SS_ref_db);	}
    +    else if (strcmp( gv.SS_list[index], "fper")  == 0){
    +      SS_ref_db  = NLopt_opt_ig_fper_function( gv, SS_ref_db);	}
         else if (strcmp( gv.SS_list[index], "cd")  == 0){
           SS_ref_db  = NLopt_opt_ig_cd_function( gv, SS_ref_db);	}
         else if (strcmp( gv.SS_list[index], "cpx") == 0){
    @@ -8514,8 +4647,6 @@ 

    Source code for NLopt_opt_function.c

           SS_ref_db  = NLopt_opt_ig_ilm_function( gv, SS_ref_db);}
         else if (strcmp( gv.SS_list[index], "liq") == 0){
           SS_ref_db  = NLopt_opt_ig_liq_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "mu")  == 0){
    -      SS_ref_db  = NLopt_opt_ig_mu_function( gv, SS_ref_db);	}	
         else if (strcmp( gv.SS_list[index], "ol")  == 0){
           SS_ref_db  = NLopt_opt_ig_ol_function( gv, SS_ref_db);	}
         else if (strcmp( gv.SS_list[index], "opx") == 0){
    @@ -8529,76 +4660,6 @@ 

    Source code for NLopt_opt_function.c

           printf("\nsolid solution '%s index %d' is not in the database\n",gv.SS_list[index], index);	
           }	
       }
    -  else if (gv.EM_database == 3){
    -    if (strcmp( gv.SS_list[index], "liq")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_liq_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "fl")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_fl_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "fsp")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_fsp_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "spn")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_spn_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "g")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_g_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "ol")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_ol_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "opx")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_opx_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "cpx")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_cpx_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "ilm")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_ilm_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "hb")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_hb_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "bi")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_bi_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "ep")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_ep_function( gv, SS_ref_db);}
    -    else if (strcmp( gv.SS_list[index], "cd")  == 0){
    -        SS_ref_db  = NLopt_opt_igd_cd_function( gv, SS_ref_db);}
    -    else{
    -        printf("\nsolid solution '%s index %d' is not in the database\n",gv.SS_list[index], index);
    -    }
    -  }
    -  else if (gv.EM_database == 6){
    -      if (strcmp( gv.SS_list[index], "liq")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_liq_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "fl")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_fl_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "fsp")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_fsp_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "spn")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_spn_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "g")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_g_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "ol")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_ol_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "opx")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_opx_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "cpx")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_cpx_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "ilm")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_ilm_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "ness")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_ness_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "lct")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_lct_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "kals")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_kals_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "mel")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_mel_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "hb")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_hb_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "bi")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_bi_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "ep")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_ep_function( gv, SS_ref_db);}
    -      else if (strcmp( gv.SS_list[index], "cd")  == 0){
    -          SS_ref_db  = NLopt_opt_alk_cd_function( gv, SS_ref_db);}
    -      else{
    -          printf("\nsolid solution '%s index %d' is not in the database\n",gv.SS_list[index], index);
    -      }
    -    }
       else if (gv.EM_database == 4){
           if (strcmp( gv.SS_list[index], "fluid")  == 0){
              SS_ref_db  = NLopt_opt_um_fluid_function( gv, SS_ref_db);}
    diff --git a/docs/_modules/PGE_function.c.html b/docs/_modules/PGE_function.c.html
    index 1db8f608..4c53341f 100644
    --- a/docs/_modules/PGE_function.c.html
    +++ b/docs/_modules/PGE_function.c.html
    @@ -128,6 +128,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -913,6 +922,7 @@

    Source code for PGE_function.c

     		// Solution (with transpose!)
     		char T = 'T';
     		dgetrs(						&T,
    +
     									&nEntry, 
     									&nrhs, 
     									gv.A_PGE,
    diff --git a/docs/_modules/dump_function.c.html b/docs/_modules/dump_function.c.html
    index 25288b47..9f2d87a8 100644
    --- a/docs/_modules/dump_function.c.html
    +++ b/docs/_modules/dump_function.c.html
    @@ -128,6 +128,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C diff --git a/docs/_modules/gem_function.c.html b/docs/_modules/gem_function.c.html index 03c53253..2fa0e314 100644 --- a/docs/_modules/gem_function.c.html +++ b/docs/_modules/gem_function.c.html @@ -128,6 +128,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C diff --git a/docs/_modules/gss_function.c.html b/docs/_modules/gss_function.c.html index 1d04cfcf..c240d75f 100644 --- a/docs/_modules/gss_function.c.html +++ b/docs/_modules/gss_function.c.html @@ -128,6 +128,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -311,4186 +320,14 @@

    Source code for gss_function.c

     	em_data data; 
     	PP_ref PP_db   		= G_EM_function(EM_database, len_ox, z_b.id, z_b.bulk_rock, z_b.apo, P, T, name, state);
        	data.ElShearMod  	= PP_db.phase_shearModulus;
    -   	data.gb  			= PP_db.gbase;
    -
    -	for (int i = 0; i < len_ox; i++){
    -		data.C[i] = PP_db.Comp[i];
    -	}
    -	return data;
    -}
    - -/**************************************************************************************/ -/**************************************************************************************/ -/*******************IGNEOUS ALKALINE DATABASE (Weller et al., 2023)********************/ -/**************************************************************************************/ -/**************************************************************************************/ - -
    [docs]/** - retrieve reference thermodynamic data for alk_liq -*/ -SS_ref G_SS_alk_liq_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"q3L","sl1L","wo1L","fo2L","fa2L","nmL","hmL","ekL","tiL","kmL","anL","ab1L","enL","kfL","wat1L"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 16.1 - 0.1*SS_ref_db.P; - SS_ref_db.W[1] = 6.800; - SS_ref_db.W[2] = 44.1 - 0.5*SS_ref_db.P; - SS_ref_db.W[3] = -0.52*SS_ref_db.P - 4.7; - SS_ref_db.W[4] = 1.100; - SS_ref_db.W[5] = 10.70; - SS_ref_db.W[6] = -5.500; - SS_ref_db.W[7] = 0.4*SS_ref_db.P + 12.1; - SS_ref_db.W[8] = 0.96*SS_ref_db.P + 7.0; - SS_ref_db.W[9] = 0.02*SS_ref_db.P - 6.7; - SS_ref_db.W[10] = -0.1000; - SS_ref_db.W[11] = 22.7 - 0.41*SS_ref_db.P; - SS_ref_db.W[12] = -0.48*SS_ref_db.P - 10.2; - SS_ref_db.W[13] = 13.0 - 1.19*SS_ref_db.P; - SS_ref_db.W[14] = 0.85*SS_ref_db.P - 24.6; - SS_ref_db.W[15] = 5.7 - 0.15*SS_ref_db.P; - SS_ref_db.W[16] = 1.600; - SS_ref_db.W[17] = -0.01*SS_ref_db.P - 12.4; - SS_ref_db.W[18] = -6.000; - SS_ref_db.W[19] = -2.000; - SS_ref_db.W[20] = 5.400; - SS_ref_db.W[21] = 0.07*SS_ref_db.P - 33.0; - SS_ref_db.W[22] = 1.000; - SS_ref_db.W[23] = -0.05*SS_ref_db.P - 10.1; - SS_ref_db.W[24] = 8.300; - SS_ref_db.W[25] = 4.800; - SS_ref_db.W[26] = 24.2 - 1.03*SS_ref_db.P; - SS_ref_db.W[27] = 40.50; - SS_ref_db.W[28] = 16.00; - SS_ref_db.W[29] = 2.7 - 0.14*SS_ref_db.P; - SS_ref_db.W[30] = -2.500; - SS_ref_db.W[31] = -11.00; - SS_ref_db.W[32] = 9.700; - SS_ref_db.W[33] = 1.4 - 0.07*SS_ref_db.P; - SS_ref_db.W[34] = 6.500; - SS_ref_db.W[35] = -2.500; - SS_ref_db.W[36] = 0.09*SS_ref_db.P + 18.3; - SS_ref_db.W[37] = 13.60; - SS_ref_db.W[38] = 34.1 - 0.77*SS_ref_db.P; - SS_ref_db.W[39] = 17.7 - 0.21*SS_ref_db.P; - SS_ref_db.W[40] = 16.9 - 0.12*SS_ref_db.P; - SS_ref_db.W[41] = -2.500; - SS_ref_db.W[42] = -3.000; - SS_ref_db.W[43] = -0.16*SS_ref_db.P - 6.0; - SS_ref_db.W[44] = 0.69*SS_ref_db.P + 26.0; - SS_ref_db.W[45] = -4.900; - SS_ref_db.W[46] = 12.90; - SS_ref_db.W[47] = 0.2*SS_ref_db.P + 1.0; - SS_ref_db.W[48] = -1.200; - SS_ref_db.W[49] = 10.3 - 1.75*SS_ref_db.P; - SS_ref_db.W[50] = 4.100; - SS_ref_db.W[51] = -31.00; - SS_ref_db.W[52] = -1.000; - SS_ref_db.W[53] = -6.000; - SS_ref_db.W[54] = 16.90; - SS_ref_db.W[55] = -5.800; - SS_ref_db.W[56] = 7.300; - SS_ref_db.W[57] = 3.800; - SS_ref_db.W[58] = -4.900; - SS_ref_db.W[59] = 11.8 - 1.83*SS_ref_db.P; - SS_ref_db.W[60] = 12.50; - SS_ref_db.W[61] = -2.000; - SS_ref_db.W[62] = 0.14*SS_ref_db.P + 9.9; - SS_ref_db.W[63] = -0.02*SS_ref_db.P - 8.5; - SS_ref_db.W[64] = -9.200; - SS_ref_db.W[65] = 0.13*SS_ref_db.P - 1.1; - SS_ref_db.W[66] = 1.400; - SS_ref_db.W[67] = -7.500; - SS_ref_db.W[68] = 1.97*SS_ref_db.P - 50.8; - SS_ref_db.W[69] = -1.500; - SS_ref_db.W[70] = -7.100; - SS_ref_db.W[71] = 8.300; - SS_ref_db.W[72] = -1.500; - SS_ref_db.W[73] = -1.000; - SS_ref_db.W[74] = -1.700; - SS_ref_db.W[75] = -1.500; - SS_ref_db.W[76] = 57.9 - 0.66*SS_ref_db.P; - SS_ref_db.W[77] = -2.500; - SS_ref_db.W[78] = 0.0; - SS_ref_db.W[79] = 0.5000; - SS_ref_db.W[80] = -2.000; - SS_ref_db.W[81] = -2.000; - SS_ref_db.W[82] = -1.500; - SS_ref_db.W[83] = 30.0 - 0.66*SS_ref_db.P; - SS_ref_db.W[84] = 4.800; - SS_ref_db.W[85] = -8.700; - SS_ref_db.W[86] = -1.800; - SS_ref_db.W[87] = 6.400; - SS_ref_db.W[88] = -10.00; - SS_ref_db.W[89] = 28.8 - 0.6*SS_ref_db.P; - SS_ref_db.W[90] = 17.70; - SS_ref_db.W[91] = 19.80; - SS_ref_db.W[92] = -1.200; - SS_ref_db.W[93] = 0.46*SS_ref_db.P + 29.8; - SS_ref_db.W[94] = 2.55*SS_ref_db.P - 62.2; - SS_ref_db.W[95] = -4.100; - SS_ref_db.W[96] = 0.5000; - SS_ref_db.W[97] = 12.90; - SS_ref_db.W[98] = 0.19*SS_ref_db.P - 73.3; - SS_ref_db.W[99] = 0.4000; - SS_ref_db.W[100] = 23.50; - SS_ref_db.W[101] = -0.62*SS_ref_db.P - 18.8; - SS_ref_db.W[102] = 0.3000; - SS_ref_db.W[103] = 5.2 - 0.17*SS_ref_db.P; - SS_ref_db.W[104] = -0.7*SS_ref_db.P - 4.1; - - SS_ref_db.v[0] = 100.0; - SS_ref_db.v[1] = 145.0; - SS_ref_db.v[2] = 145.0; - SS_ref_db.v[3] = 200.0; - SS_ref_db.v[4] = 200.0; - SS_ref_db.v[5] = 85.00; - SS_ref_db.v[6] = 50.00; - SS_ref_db.v[7] = 50.00; - SS_ref_db.v[8] = 50.00; - SS_ref_db.v[9] = 85.00; - SS_ref_db.v[10] = 100.0; - SS_ref_db.v[11] = 100.0; - SS_ref_db.v[12] = 100.0; - SS_ref_db.v[13] = 100.0; - SS_ref_db.v[14] = 87.00; - - - em_data qL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "qL", - "equilibrium" ); - - em_data corL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "corL", - "equilibrium" ); - - em_data woL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "woL", - "equilibrium" ); - - em_data foL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "foL", - "equilibrium" ); - - em_data faL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "faL", - "equilibrium" ); - - em_data neL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "neL", - "equilibrium" ); - - em_data hemL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "hemL", - "equilibrium" ); - - em_data eskL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "eskL", - "equilibrium" ); - - em_data ruL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ruL", - "equilibrium" ); - - em_data ksL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ksL", - "equilibrium" ); - - em_data watL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "h2oL", - "equilibrium" ); - SS_ref_db.gbase[0] = -0.076*z_b.P + 3.0*qL_eq.gb + 0.91; - SS_ref_db.gbase[1] = -0.246*z_b.P + corL_eq.gb + qL_eq.gb - 18.68; - SS_ref_db.gbase[2] = -0.047*z_b.P + woL_eq.gb - 1.42; - SS_ref_db.gbase[3] = -0.142*z_b.P + 2.0*foL_eq.gb + 13.21; - SS_ref_db.gbase[4] = -0.041*z_b.P + 2.0*faL_eq.gb + 18.48; - SS_ref_db.gbase[5] = -0.171*z_b.P - 0.007*z_b.T - 0.5*corL_eq.gb + neL_eq.gb - 0.5*qL_eq.gb + 49.11; - SS_ref_db.gbase[6] = -0.005*z_b.P + 0.5*hemL_eq.gb + 4.03; - SS_ref_db.gbase[7] = 0.19*z_b.P + 0.5*eskL_eq.gb + 23.51; - SS_ref_db.gbase[8] = -0.228*z_b.P + ruL_eq.gb + 2.59; - SS_ref_db.gbase[9] = 0.304*z_b.P - 0.025*z_b.T - 0.5*corL_eq.gb + ksL_eq.gb - 0.5*qL_eq.gb + 72.26; - SS_ref_db.gbase[10] = 0.022*z_b.P + corL_eq.gb + qL_eq.gb + woL_eq.gb - 48.53; - SS_ref_db.gbase[11] = -0.342*z_b.P - 0.032*z_b.T + neL_eq.gb + 2.0*qL_eq.gb + 18.44; - SS_ref_db.gbase[12] = -0.338*z_b.P + foL_eq.gb + qL_eq.gb - 14.33; - SS_ref_db.gbase[13] = -0.11*z_b.P - 0.02*z_b.T + ksL_eq.gb + 2.0*qL_eq.gb + 1.24; - SS_ref_db.gbase[14] = 0.0072*z_b.P - 0.00436*z_b.T + watL_eq.gb + 11.04; - - SS_ref_db.ElShearMod[0] = 3.0*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = corL_eq.ElShearMod + qL_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = woL_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = 2.0*foL_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = 2.0*faL_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = -0.5*corL_eq.ElShearMod + neL_eq.ElShearMod - 0.5*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = 0.5*hemL_eq.ElShearMod; - SS_ref_db.ElShearMod[7] = 0.5*eskL_eq.ElShearMod; - SS_ref_db.ElShearMod[8] = ruL_eq.ElShearMod; - SS_ref_db.ElShearMod[9] = -0.5*corL_eq.ElShearMod + ksL_eq.ElShearMod - 0.5*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[10] = corL_eq.ElShearMod + qL_eq.ElShearMod + woL_eq.ElShearMod; - SS_ref_db.ElShearMod[11] = neL_eq.ElShearMod + 2.0*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[12] = foL_eq.ElShearMod + qL_eq.ElShearMod; - SS_ref_db.ElShearMod[13] = ksL_eq.ElShearMod + 2.0*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[14] = watL_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = 3.0*qL_eq.C[i]; - SS_ref_db.Comp[1][i] = corL_eq.C[i] + qL_eq.C[i]; - SS_ref_db.Comp[2][i] = woL_eq.C[i]; - SS_ref_db.Comp[3][i] = 2.0*foL_eq.C[i]; - SS_ref_db.Comp[4][i] = 2.0*faL_eq.C[i]; - SS_ref_db.Comp[5][i] = -0.5*corL_eq.C[i] + neL_eq.C[i] - 0.5*qL_eq.C[i]; - SS_ref_db.Comp[6][i] = 0.5*hemL_eq.C[i]; - SS_ref_db.Comp[7][i] = 0.5*eskL_eq.C[i]; - SS_ref_db.Comp[8][i] = ruL_eq.C[i]; - SS_ref_db.Comp[9][i] = -0.5*corL_eq.C[i] + ksL_eq.C[i] - 0.5*qL_eq.C[i]; - SS_ref_db.Comp[10][i] = corL_eq.C[i] + qL_eq.C[i] + woL_eq.C[i]; - SS_ref_db.Comp[11][i] = neL_eq.C[i] + 2.0*qL_eq.C[i]; - SS_ref_db.Comp[12][i] = foL_eq.C[i] + qL_eq.C[i]; - SS_ref_db.Comp[13][i] = ksL_eq.C[i] + 2.0*qL_eq.C[i]; - SS_ref_db.Comp[14][i] = watL_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - SS_ref_db.bounds_ref[7][0] = 0.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; - SS_ref_db.bounds_ref[8][0] = 0.0+eps; SS_ref_db.bounds_ref[8][1] = 1.0-eps; - SS_ref_db.bounds_ref[9][0] = 0.0+eps; SS_ref_db.bounds_ref[9][1] = 1.0-eps; - SS_ref_db.bounds_ref[10][0] = 0.0+eps; SS_ref_db.bounds_ref[10][1] = 1.0-eps; - SS_ref_db.bounds_ref[11][0] = 0.0+eps; SS_ref_db.bounds_ref[11][1] = 1.0-eps; - SS_ref_db.bounds_ref[12][0] = 0.0+eps; SS_ref_db.bounds_ref[12][1] = 1.0-eps; - SS_ref_db.bounds_ref[13][0] = 0.0+eps; SS_ref_db.bounds_ref[13][1] = 1.0-eps; - - if (z_b.bulk_rock[10] == 0.){ - SS_ref_db.z_em[14] = 0.0; - SS_ref_db.bounds_ref[9][0] = eps; - SS_ref_db.bounds_ref[9][1] = eps; - } - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[7] = 0.0; - SS_ref_db.d_em[7] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - } - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[6] = 0.0; - SS_ref_db.d_em[6] = 1.0; - SS_ref_db.bounds_ref[5][0] = 0.0; - SS_ref_db.bounds_ref[5][1] = 0.0; - } - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_fl -*/ -SS_ref G_SS_alk_fl_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"qfL","nefL","ksfL","H2O"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 0.04*SS_ref_db.P + 3.8; - SS_ref_db.W[1] = -0.07*SS_ref_db.P - 1.5; - SS_ref_db.W[2] = 71.1 - 0.9*SS_ref_db.P; - SS_ref_db.W[3] = 0.0; - SS_ref_db.W[4] = 71.6 - 0.82*SS_ref_db.P; - SS_ref_db.W[5] = 74.2 - 1.4*SS_ref_db.P; - - - em_data qL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "qL", - "equilibrium" ); - - em_data abL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "abL", - "equilibrium" ); - - em_data kspL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kspL", - "equilibrium" ); - - em_data H2O_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "H2O", - "equilibrium" ); - - SS_ref_db.gbase[0] = -0.422*z_b.P + 3.0*qL_eq.gb + 9.48; - SS_ref_db.gbase[1] = -0.88*z_b.P + abL_eq.gb - 2.0*qL_eq.gb + 61.24; - SS_ref_db.gbase[2] = -0.926*z_b.P + kspL_eq.gb - 2.0*qL_eq.gb + 54.32; - SS_ref_db.gbase[3] = H2O_eq.gb; - - SS_ref_db.ElShearMod[0] = 3.0*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = abL_eq.ElShearMod - 2.0*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = kspL_eq.ElShearMod - 2.0*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = H2O_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = 3.0*qL_eq.C[i]; - SS_ref_db.Comp[1][i] = abL_eq.C[i] - 2.0*qL_eq.C[i]; - SS_ref_db.Comp[2][i] = kspL_eq.C[i] - 2.0*qL_eq.C[i]; - SS_ref_db.Comp[3][i] = H2O_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_fsp -*/ -SS_ref G_SS_alk_fsp_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"ab","an","san"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = -0.04*SS_ref_db.P - 0.00935*SS_ref_db.T + 14.6; - SS_ref_db.W[1] = 0.338*SS_ref_db.P - 0.00957*SS_ref_db.T + 24.1; - SS_ref_db.W[2] = 48.5 - 0.13*SS_ref_db.P; - - SS_ref_db.v[0] = 0.6740; - SS_ref_db.v[1] = 0.5500; - SS_ref_db.v[2] = 1.000; - - - em_data ab_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ab", - "equilibrium" ); - - em_data an_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "an", - "equilibrium" ); - - em_data san_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "san", - "equilibrium" ); - - SS_ref_db.gbase[0] = ab_eq.gb; - SS_ref_db.gbase[1] = an_eq.gb; - SS_ref_db.gbase[2] = san_eq.gb; - - SS_ref_db.ElShearMod[0] = ab_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = an_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = san_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = ab_eq.C[i]; - SS_ref_db.Comp[1][i] = an_eq.C[i]; - SS_ref_db.Comp[2][i] = san_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 3.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_spn -*/ -SS_ref G_SS_alk_spn_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"nsp","isp","nhc","ihc","nmt","imt","pcr","usp"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = -6.700; - SS_ref_db.W[1] = 3.600; - SS_ref_db.W[2] = -9.800; - SS_ref_db.W[3] = 43.20; - SS_ref_db.W[4] = 49.50; - SS_ref_db.W[5] = -0.08*SS_ref_db.P - 38.4; - SS_ref_db.W[6] = 40.00; - SS_ref_db.W[7] = 2.700; - SS_ref_db.W[8] = -3.500; - SS_ref_db.W[9] = 36.80; - SS_ref_db.W[10] = 20.70; - SS_ref_db.W[11] = -0.08*SS_ref_db.P - 21.6; - SS_ref_db.W[12] = 38.20; - SS_ref_db.W[13] = -6.000; - SS_ref_db.W[14] = 17.50; - SS_ref_db.W[15] = 51.60; - SS_ref_db.W[16] = -53.80; - SS_ref_db.W[17] = 25.70; - SS_ref_db.W[18] = -4.100; - SS_ref_db.W[19] = 10.00; - SS_ref_db.W[20] = -38.80; - SS_ref_db.W[21] = 21.00; - SS_ref_db.W[22] = 18.10; - SS_ref_db.W[23] = 12.10; - SS_ref_db.W[24] = 5.200; - SS_ref_db.W[25] = -8.700; - SS_ref_db.W[26] = 21.50; - SS_ref_db.W[27] = 15.00; - - SS_ref_db.v[0] = 1.000; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 1.000; - SS_ref_db.v[3] = 1.000; - SS_ref_db.v[4] = 1.000; - SS_ref_db.v[5] = 1.000; - SS_ref_db.v[6] = 1.000; - SS_ref_db.v[7] = 0.9000; - - - em_data sp_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "sp", - "ordered" ); - - em_data herc_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "herc", - "ordered" ); - - em_data mt_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mt", - "equilibrium" ); - - em_data picr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "picr", - "equilibrium" ); - - em_data usp_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "usp", - "equilibrium" ); - - SS_ref_db.gbase[0] = sp_or.gb; - SS_ref_db.gbase[1] = -0.005763*z_b.T + sp_or.gb + 23.5; - SS_ref_db.gbase[2] = herc_or.gb; - SS_ref_db.gbase[3] = -0.005763*z_b.T + herc_or.gb + 23.6; - SS_ref_db.gbase[4] = 0.005763*z_b.T + mt_eq.gb; - SS_ref_db.gbase[5] = mt_eq.gb + 0.3; - SS_ref_db.gbase[6] = picr_eq.gb; - SS_ref_db.gbase[7] = usp_eq.gb; - - SS_ref_db.ElShearMod[0] = sp_or.ElShearMod; - SS_ref_db.ElShearMod[1] = sp_or.ElShearMod; - SS_ref_db.ElShearMod[2] = herc_or.ElShearMod; - SS_ref_db.ElShearMod[3] = herc_or.ElShearMod; - SS_ref_db.ElShearMod[4] = mt_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = mt_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = picr_eq.ElShearMod; - SS_ref_db.ElShearMod[7] = usp_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = sp_or.C[i]; - SS_ref_db.Comp[1][i] = sp_or.C[i]; - SS_ref_db.Comp[2][i] = herc_or.C[i]; - SS_ref_db.Comp[3][i] = herc_or.C[i]; - SS_ref_db.Comp[4][i] = mt_eq.C[i]; - SS_ref_db.Comp[5][i] = mt_eq.C[i]; - SS_ref_db.Comp[6][i] = picr_eq.C[i]; - SS_ref_db.Comp[7][i] = usp_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = -1.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = -1.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = -1.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[6] = 0.0; - SS_ref_db.d_em[6] = 1.0; - SS_ref_db.bounds_ref[2][0] = 0.0; - SS_ref_db.bounds_ref[2][1] = 0.0; - } - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[4] = 0.0; - SS_ref_db.d_em[4] = 1.0; - SS_ref_db.z_em[5] = 0.0; - SS_ref_db.d_em[5] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - SS_ref_db.bounds_ref[1][0] = 0.0; - SS_ref_db.bounds_ref[1][1] = 0.0; - } - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_g -*/ -SS_ref G_SS_alk_g_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"py","alm","gr","andr","knr","tig"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 0.1*SS_ref_db.P + 4.0; - SS_ref_db.W[1] = 0.04*SS_ref_db.P - 0.01*SS_ref_db.T + 45.4; - SS_ref_db.W[2] = -0.036*SS_ref_db.P - 0.01*SS_ref_db.T + 107.0; - SS_ref_db.W[3] = 2.000; - SS_ref_db.W[4] = 1.000; - SS_ref_db.W[5] = 0.1*SS_ref_db.P - 0.01*SS_ref_db.T + 17.0; - SS_ref_db.W[6] = 0.039*SS_ref_db.P - 0.01*SS_ref_db.T + 65.0; - SS_ref_db.W[7] = 0.01*SS_ref_db.P + 8.2; - SS_ref_db.W[8] = 0.0; - SS_ref_db.W[9] = 2.000; - SS_ref_db.W[10] = 0.18*SS_ref_db.P - 0.01*SS_ref_db.T + 5.0; - SS_ref_db.W[11] = -3.000; - SS_ref_db.W[12] = 0.1*SS_ref_db.P - 0.01*SS_ref_db.T + 63.0; - SS_ref_db.W[13] = -1.000; - SS_ref_db.W[14] = 0.0; - - SS_ref_db.v[0] = 1.000; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 2.500; - SS_ref_db.v[3] = 2.500; - SS_ref_db.v[4] = 1.000; - SS_ref_db.v[5] = 1.000; - - - em_data py_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "py", - "equilibrium" ); - - em_data alm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "alm", - "equilibrium" ); - - em_data gr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "gr", - "equilibrium" ); - - em_data andr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "andr", - "equilibrium" ); - - em_data knor_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "knor", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data cor_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cor", - "equilibrium" ); - - em_data per_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "per", - "equilibrium" ); - - SS_ref_db.gbase[0] = py_eq.gb; - SS_ref_db.gbase[1] = alm_eq.gb; - SS_ref_db.gbase[2] = gr_eq.gb; - SS_ref_db.gbase[3] = andr_eq.gb; - SS_ref_db.gbase[4] = knor_eq.gb; - SS_ref_db.gbase[5] = -0.0173*z_b.T - 0.5*cor_eq.gb + 0.5*per_eq.gb + py_eq.gb + 0.5*ru_eq.gb + 42.3; - - SS_ref_db.ElShearMod[0] = py_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = alm_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = gr_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = andr_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = knor_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = -0.5*cor_eq.ElShearMod + 0.5*per_eq.ElShearMod + py_eq.ElShearMod + 0.5*ru_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = py_eq.C[i]; - SS_ref_db.Comp[1][i] = alm_eq.C[i]; - SS_ref_db.Comp[2][i] = gr_eq.C[i]; - SS_ref_db.Comp[3][i] = andr_eq.C[i]; - SS_ref_db.Comp[4][i] = knor_eq.C[i]; - SS_ref_db.Comp[5][i] = -0.5*cor_eq.C[i] + 0.5*per_eq.C[i] + py_eq.C[i] + 0.5*ru_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[4] = 0.0; - SS_ref_db.d_em[4] = 1.0; - SS_ref_db.bounds_ref[3][0] = 0.0; - SS_ref_db.bounds_ref[3][1] = 0.0; - } - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[3] = 0.0; - SS_ref_db.d_em[3] = 1.0; - SS_ref_db.bounds_ref[2][0] = 0.0; - SS_ref_db.bounds_ref[2][1] = 0.0; - } - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_ol -*/ -SS_ref G_SS_alk_ol_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"mnt","fa","fo","cfm"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 24.00; - SS_ref_db.W[1] = 38.00; - SS_ref_db.W[2] = 24.00; - SS_ref_db.W[3] = 9.000; - SS_ref_db.W[4] = 4.500; - SS_ref_db.W[5] = 4.500; - - - em_data mont_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mont", - "equilibrium" ); - - em_data fa_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fa", - "equilibrium" ); - - em_data fo_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fo", - "equilibrium" ); - - SS_ref_db.gbase[0] = mont_eq.gb; - SS_ref_db.gbase[1] = fa_eq.gb; - SS_ref_db.gbase[2] = fo_eq.gb; - SS_ref_db.gbase[3] = 0.5*fa_eq.gb + 0.5*fo_eq.gb; - - SS_ref_db.ElShearMod[0] = mont_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = fa_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = fo_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = 0.5*fa_eq.ElShearMod + 0.5*fo_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = mont_eq.C[i]; - SS_ref_db.Comp[1][i] = fa_eq.C[i]; - SS_ref_db.Comp[2][i] = fo_eq.C[i]; - SS_ref_db.Comp[3][i] = 0.5*fa_eq.C[i] + 0.5*fo_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = -0.5+eps; SS_ref_db.bounds_ref[2][1] = 0.5-eps; - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_opx -*/ -SS_ref G_SS_alk_opx_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"en","fs","fm","odi","mgts","cren","obuf","mess","ojd"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 7.000; - SS_ref_db.W[1] = 3.500; - SS_ref_db.W[2] = 0.15*SS_ref_db.P + 29.0; - SS_ref_db.W[3] = 12.5 - 0.04*SS_ref_db.P; - SS_ref_db.W[4] = 8.000; - SS_ref_db.W[5] = 6.000; - SS_ref_db.W[6] = 8.000; - SS_ref_db.W[7] = 35.00; - SS_ref_db.W[8] = 4.500; - SS_ref_db.W[9] = 0.08*SS_ref_db.P + 23.0; - SS_ref_db.W[10] = 11.0 - 0.15*SS_ref_db.P; - SS_ref_db.W[11] = 10.00; - SS_ref_db.W[12] = 7.000; - SS_ref_db.W[13] = 10.00; - SS_ref_db.W[14] = 35.00; - SS_ref_db.W[15] = 0.08*SS_ref_db.P + 19.0; - SS_ref_db.W[16] = 15.0 - 0.15*SS_ref_db.P; - SS_ref_db.W[17] = 12.00; - SS_ref_db.W[18] = 8.000; - SS_ref_db.W[19] = 12.00; - SS_ref_db.W[20] = 35.00; - SS_ref_db.W[21] = 75.5 - 0.84*SS_ref_db.P; - SS_ref_db.W[22] = 20.00; - SS_ref_db.W[23] = 40.00; - SS_ref_db.W[24] = 20.00; - SS_ref_db.W[25] = 35.00; - SS_ref_db.W[26] = 2.000; - SS_ref_db.W[27] = 10.00; - SS_ref_db.W[28] = 2.000; - SS_ref_db.W[29] = 7.000; - SS_ref_db.W[30] = 6.000; - SS_ref_db.W[31] = 2.000; - SS_ref_db.W[32] = -11.00; - SS_ref_db.W[33] = 6.000; - SS_ref_db.W[34] = 20.00; - SS_ref_db.W[35] = -11.00; - - SS_ref_db.v[0] = 1.000; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 1.000; - SS_ref_db.v[3] = 1.200; - SS_ref_db.v[4] = 1.000; - SS_ref_db.v[5] = 1.000; - SS_ref_db.v[6] = 1.000; - SS_ref_db.v[7] = 1.000; - SS_ref_db.v[8] = 1.200; - - - em_data en_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "en", - "equilibrium" ); - - em_data fs_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fs", - "equilibrium" ); - - em_data di_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "di", - "equilibrium" ); - - em_data mgts_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mgts", - "equilibrium" ); - - em_data jd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "jd", - "equilibrium" ); - - em_data kos_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kos", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data cor_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cor", - "equilibrium" ); - - em_data per_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "per", - "equilibrium" ); - - em_data acm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "acm", - "equilibrium" ); - - SS_ref_db.gbase[0] = en_eq.gb; - SS_ref_db.gbase[1] = fs_eq.gb; - SS_ref_db.gbase[2] = 0.5*en_eq.gb + 0.5*fs_eq.gb - 6.6; - SS_ref_db.gbase[3] = 0.005*z_b.P + di_eq.gb + 2.8; - SS_ref_db.gbase[4] = mgts_eq.gb; - SS_ref_db.gbase[5] = 0.02*z_b.P + 0.0155*z_b.T - jd_eq.gb + kos_eq.gb + mgts_eq.gb - 28.64; - SS_ref_db.gbase[6] = 0.37*z_b.P - 0.0051*z_b.T - 0.5*cor_eq.gb + mgts_eq.gb + 0.5*per_eq.gb + 0.5*ru_eq.gb - 3.91; - SS_ref_db.gbase[7] = -0.089*z_b.P + acm_eq.gb - jd_eq.gb + mgts_eq.gb - 0.07; - SS_ref_db.gbase[8] = jd_eq.gb + 18.2; - - SS_ref_db.ElShearMod[0] = en_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = fs_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = 0.5*en_eq.ElShearMod + 0.5*fs_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = di_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = mgts_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = -jd_eq.ElShearMod + kos_eq.ElShearMod + mgts_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = -0.5*cor_eq.ElShearMod + mgts_eq.ElShearMod + 0.5*per_eq.ElShearMod + 0.5*ru_eq.ElShearMod; - SS_ref_db.ElShearMod[7] = acm_eq.ElShearMod - jd_eq.ElShearMod + mgts_eq.ElShearMod; - SS_ref_db.ElShearMod[8] = jd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = en_eq.C[i]; - SS_ref_db.Comp[1][i] = fs_eq.C[i]; - SS_ref_db.Comp[2][i] = 0.5*en_eq.C[i] + 0.5*fs_eq.C[i]; - SS_ref_db.Comp[3][i] = di_eq.C[i]; - SS_ref_db.Comp[4][i] = mgts_eq.C[i]; - SS_ref_db.Comp[5][i] = -jd_eq.C[i] + kos_eq.C[i] + mgts_eq.C[i]; - SS_ref_db.Comp[6][i] = -0.5*cor_eq.C[i] + mgts_eq.C[i] + 0.5*per_eq.C[i] + 0.5*ru_eq.C[i]; - SS_ref_db.Comp[7][i] = acm_eq.C[i] - jd_eq.C[i] + mgts_eq.C[i]; - SS_ref_db.Comp[8][i] = jd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 2.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = -1.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - SS_ref_db.bounds_ref[7][0] = 0.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; - - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[5] = 0.0; - SS_ref_db.d_em[5] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - } - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[7] = 0.0; - SS_ref_db.d_em[7] = 1.0; - SS_ref_db.bounds_ref[4][0] = 0.0; - SS_ref_db.bounds_ref[4][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_cpx -*/ -SS_ref G_SS_alk_cpx_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"di","cfs","cats","crdi","cess","cbuf","jd","cen","cfm","kjd"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 25.8 - 0.03*SS_ref_db.P; - SS_ref_db.W[1] = 13.0 - 0.06*SS_ref_db.P; - SS_ref_db.W[2] = 8.000; - SS_ref_db.W[3] = 8.000; - SS_ref_db.W[4] = 8.000; - SS_ref_db.W[5] = 26.00; - SS_ref_db.W[6] = 29.8 - 0.03*SS_ref_db.P; - SS_ref_db.W[7] = 20.6 - 0.03*SS_ref_db.P; - SS_ref_db.W[8] = 26.00; - SS_ref_db.W[9] = 25.0 - 0.1*SS_ref_db.P; - SS_ref_db.W[10] = 38.30; - SS_ref_db.W[11] = 43.30; - SS_ref_db.W[12] = 24.00; - SS_ref_db.W[13] = 24.00; - SS_ref_db.W[14] = 2.300; - SS_ref_db.W[15] = 3.500; - SS_ref_db.W[16] = 24.00; - SS_ref_db.W[17] = 2.000; - SS_ref_db.W[18] = 2.000; - SS_ref_db.W[19] = 6.000; - SS_ref_db.W[20] = 6.000; - SS_ref_db.W[21] = 45.2 - 0.35*SS_ref_db.P; - SS_ref_db.W[22] = 27.0 - 0.1*SS_ref_db.P; - SS_ref_db.W[23] = 6.000; - SS_ref_db.W[24] = 2.000; - SS_ref_db.W[25] = 6.000; - SS_ref_db.W[26] = 3.000; - SS_ref_db.W[27] = 52.30; - SS_ref_db.W[28] = 40.30; - SS_ref_db.W[29] = 3.000; - SS_ref_db.W[30] = 6.000; - SS_ref_db.W[31] = 3.000; - SS_ref_db.W[32] = 57.30; - SS_ref_db.W[33] = 45.30; - SS_ref_db.W[34] = 3.000; - SS_ref_db.W[35] = 16.00; - SS_ref_db.W[36] = 24.00; - SS_ref_db.W[37] = 22.00; - SS_ref_db.W[38] = 16.00; - SS_ref_db.W[39] = 40.00; - SS_ref_db.W[40] = 26.00; - SS_ref_db.W[41] = 28.00; - SS_ref_db.W[42] = 4.000; - SS_ref_db.W[43] = 40.00; - SS_ref_db.W[44] = 40.00; - - SS_ref_db.v[0] = 1.200; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 1.900; - SS_ref_db.v[3] = 1.900; - SS_ref_db.v[4] = 1.900; - SS_ref_db.v[5] = 1.900; - SS_ref_db.v[6] = 1.200; - SS_ref_db.v[7] = 1.000; - SS_ref_db.v[8] = 1.000; - SS_ref_db.v[9] = 1.200; - - - em_data di_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "di", - "equilibrium" ); - - em_data fs_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fs", - "equilibrium" ); - - em_data cats_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cats", - "equilibrium" ); - - em_data jd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "jd", - "equilibrium" ); - - em_data kos_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kos", - "equilibrium" ); - - - em_data acm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "acm", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data cor_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cor", - "equilibrium" ); - - em_data per_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "per", - "equilibrium" ); - - em_data en_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "en", - "equilibrium" ); - - em_data abh_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "abh", - "equilibrium" ); - - em_data san_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "san", - "equilibrium" ); - - SS_ref_db.gbase[0] = di_eq.gb; - SS_ref_db.gbase[1] = 0.045*z_b.P - 0.002*z_b.T + fs_eq.gb + 2.1; - SS_ref_db.gbase[2] = cats_eq.gb; - SS_ref_db.gbase[3] = cats_eq.gb - jd_eq.gb + kos_eq.gb + 4.85; - SS_ref_db.gbase[4] = acm_eq.gb + cats_eq.gb - jd_eq.gb - 3.46; - SS_ref_db.gbase[5] = 0.248*z_b.P - 0.0012*z_b.T - 0.5*cor_eq.gb + cats_eq.gb + 0.5*per_eq.gb + 0.5*ru_eq.gb - 20.89; - SS_ref_db.gbase[6] = jd_eq.gb; - SS_ref_db.gbase[7] = 0.048*z_b.P - 0.002*z_b.T + en_eq.gb + 3.5; - SS_ref_db.gbase[8] = 0.0465*z_b.P - 0.002*z_b.T + 0.5*en_eq.gb + 0.5*fs_eq.gb - 1.6; - SS_ref_db.gbase[9] = 0.6*z_b.P - abh_eq.gb + san_eq.gb + jd_eq.gb + 10.82; - - SS_ref_db.ElShearMod[0] = di_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = fs_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = cats_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = cats_eq.ElShearMod - jd_eq.ElShearMod + kos_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = acm_eq.ElShearMod + cats_eq.ElShearMod - jd_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = -0.5*cor_eq.ElShearMod + cats_eq.ElShearMod + 0.5*per_eq.ElShearMod + 0.5*ru_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = jd_eq.ElShearMod; - SS_ref_db.ElShearMod[7] = en_eq.ElShearMod; - SS_ref_db.ElShearMod[8] = 0.5*en_eq.ElShearMod + 0.5*fs_eq.ElShearMod; - SS_ref_db.ElShearMod[9] = -abh_eq.ElShearMod + san_eq.ElShearMod + jd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = di_eq.C[i]; - SS_ref_db.Comp[1][i] = fs_eq.C[i]; - SS_ref_db.Comp[2][i] = cats_eq.C[i]; - SS_ref_db.Comp[3][i] = cats_eq.C[i] - jd_eq.C[i] + kos_eq.C[i]; - SS_ref_db.Comp[4][i] = acm_eq.C[i] + cats_eq.C[i] - jd_eq.C[i]; - SS_ref_db.Comp[5][i] = -0.5*cor_eq.C[i] + cats_eq.C[i] + 0.5*per_eq.C[i] + 0.5*ru_eq.C[i]; - SS_ref_db.Comp[6][i] = jd_eq.C[i]; - SS_ref_db.Comp[7][i] = en_eq.C[i]; - SS_ref_db.Comp[8][i] = 0.5*en_eq.C[i] + 0.5*fs_eq.C[i]; - SS_ref_db.Comp[9][i] = -abh_eq.C[i] + san_eq.C[i] + jd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 2.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = -1.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - SS_ref_db.bounds_ref[7][0] = 0.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; - SS_ref_db.bounds_ref[8][0] = 0.0+eps; SS_ref_db.bounds_ref[8][1] = 1.0-eps; - - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[3] = 0.0; - SS_ref_db.d_em[3] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - } - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[4] = 0.0; - SS_ref_db.d_em[4] = 1.0; - SS_ref_db.bounds_ref[5][0] = 0.0; - SS_ref_db.bounds_ref[5][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_ilm -*/ -SS_ref G_SS_alk_ilm_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"oilm","dilm","hm","ogk","dgk"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 0.13*SS_ref_db.P + 7.05; - SS_ref_db.W[1] = 14.30; - SS_ref_db.W[2] = -7.600; - SS_ref_db.W[3] = 0.6000; - SS_ref_db.W[4] = 7.25 - 0.13*SS_ref_db.P; - SS_ref_db.W[5] = -5.500; - SS_ref_db.W[6] = -2.200; - SS_ref_db.W[7] = 12.50; - SS_ref_db.W[8] = 2.700; - SS_ref_db.W[9] = 8.300; - - - em_data ilm_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ilm", - "ordered" ); - - em_data ilm_di = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ilm", - "disordered" ); - - em_data hem_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "hem", - "equilibrium" ); - - em_data geik_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "geik", - "ordered" ); - - em_data geik_di = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "geik", - "disordered" ); - - SS_ref_db.gbase[0] = ilm_or.gb; - SS_ref_db.gbase[1] = ilm_di.gb; - SS_ref_db.gbase[2] = hem_eq.gb; - SS_ref_db.gbase[3] = geik_or.gb; - SS_ref_db.gbase[4] = geik_di.gb; - - SS_ref_db.ElShearMod[0] = ilm_or.ElShearMod; - SS_ref_db.ElShearMod[1] = ilm_di.ElShearMod; - SS_ref_db.ElShearMod[2] = hem_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = geik_or.ElShearMod; - SS_ref_db.ElShearMod[4] = geik_di.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = ilm_or.C[i]; - SS_ref_db.Comp[1][i] = ilm_di.C[i]; - SS_ref_db.Comp[2][i] = hem_eq.C[i]; - SS_ref_db.Comp[3][i] = geik_or.C[i]; - SS_ref_db.Comp[4][i] = geik_di.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = -1.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = -1.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[2] = 0.0; - SS_ref_db.d_em[2] = 1.0; - SS_ref_db.bounds_ref[0][0] = 1.0; - SS_ref_db.bounds_ref[0][1] = 1.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_ness -*/ -SS_ref G_SS_alk_ness_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"neN","neS","neK","neO","neC","neF"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 21.9 - 0.92*SS_ref_db.P; - SS_ref_db.W[1] = 112.8 - 0.03*SS_ref_db.P; - SS_ref_db.W[2] = 11.4 - 0.03*SS_ref_db.P; - SS_ref_db.W[3] = 22.00; - SS_ref_db.W[4] = 0.0; - SS_ref_db.W[5] = 79.70; - SS_ref_db.W[6] = 25.20; - SS_ref_db.W[7] = 5.000; - SS_ref_db.W[8] = 23.00; - SS_ref_db.W[9] = 0.17*SS_ref_db.P + 59.4; - SS_ref_db.W[10] = 100.0; - SS_ref_db.W[11] = 80.00; - SS_ref_db.W[12] = 50.00; - SS_ref_db.W[13] = 13.00; - SS_ref_db.W[14] = 27.00; - - SS_ref_db.v[0] = 1.18700000000000; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 1.000; - SS_ref_db.v[3] = 0.9950; - SS_ref_db.v[4] = 1.000; - SS_ref_db.v[5] = 1.000; - - - em_data ne_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ne", - "equilibrium" ); - - em_data trd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "trd", - "equilibrium" ); - - em_data kls_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kls", - "equilibrium" ); - - em_data an_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "an", - "equilibrium" ); - - em_data acm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "acm", - "equilibrium" ); - - em_data jd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "jd", - "equilibrium" ); - - SS_ref_db.gbase[0] = 0.004*z_b.T + 4.0*ne_eq.gb + 0.45; - SS_ref_db.gbase[1] = -0.145*z_b.P + 0.002*z_b.T + 3.0*ne_eq.gb + 2.0*trd_eq.gb - 20.6; - SS_ref_db.gbase[2] = 0.008*z_b.P - 0.0005*z_b.T + 4.0*kls_eq.gb + 1.2; - SS_ref_db.gbase[3] = -0.07*z_b.P + 3.0*ne_eq.gb + kls_eq.gb - 1.1; - SS_ref_db.gbase[4] = an_eq.gb + 2.0*ne_eq.gb; - SS_ref_db.gbase[5] = 4.0*acm_eq.gb + 4.0*ne_eq.gb - 4.0*jd_eq.gb + 167.0; - - SS_ref_db.ElShearMod[0] = 4.0*ne_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = 3.0*ne_eq.ElShearMod + 2.0*trd_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = 4.0*kls_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = 3.0*ne_eq.ElShearMod + kls_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = an_eq.ElShearMod + 2.0*ne_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = 4.0*acm_eq.ElShearMod + 4.0*ne_eq.ElShearMod - 4.0*jd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = 4.0*ne_eq.C[i]; - SS_ref_db.Comp[1][i] = 3.0*ne_eq.C[i] + 2.0*trd_eq.C[i]; - SS_ref_db.Comp[2][i] = 4.0*kls_eq.C[i]; - SS_ref_db.Comp[3][i] = 3.0*ne_eq.C[i] + kls_eq.C[i]; - SS_ref_db.Comp[4][i] = an_eq.C[i] + 2.0*ne_eq.C[i]; - SS_ref_db.Comp[5][i] = 4.0*acm_eq.C[i] + 4.0*ne_eq.C[i] - 4.0*jd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = -1.0/3.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[5] = 0.0; - SS_ref_db.d_em[5] = 1.0; - SS_ref_db.bounds_ref[3][0] = 0.0; - SS_ref_db.bounds_ref[3][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_lct -*/ -SS_ref G_SS_alk_lct_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"nlc","klc"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 14.50; - - SS_ref_db.v[0] = 0.9500; - SS_ref_db.v[1] = 1.000; - - - em_data ab_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ab", - "equilibrium" ); - - em_data lc_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "lc", - "equilibrium" ); - - em_data san_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "san", - "equilibrium" ); - - SS_ref_db.gbase[0] = ab_eq.gb + lc_eq.gb - san_eq.gb + 16.6; - SS_ref_db.gbase[1] = lc_eq.gb; - - SS_ref_db.ElShearMod[0] = ab_eq.ElShearMod + lc_eq.ElShearMod - san_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = lc_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = ab_eq.C[i] + lc_eq.C[i] - san_eq.C[i]; - SS_ref_db.Comp[1][i] = lc_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_kals -*/ -SS_ref G_SS_alk_kals_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"nks","kls"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 14.4 - 0.06*SS_ref_db.P; - - SS_ref_db.v[0] = 1.23500000000000; - SS_ref_db.v[1] = 1.000; - - - em_data ne_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ne", - "equilibrium" ); - - em_data kls_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kls", - "equilibrium" ); - - SS_ref_db.gbase[0] = -0.115*z_b.P + 0.0025*z_b.T + ne_eq.gb + 3.17; - SS_ref_db.gbase[1] = kls_eq.gb; - - SS_ref_db.ElShearMod[0] = ne_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = kls_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = ne_eq.C[i]; - SS_ref_db.Comp[1][i] = kls_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_mel -*/ -SS_ref G_SS_alk_mel_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"geh","ak","fak","nml","fge"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 15.00; - SS_ref_db.W[1] = 13.50; - SS_ref_db.W[2] = 1.000; - SS_ref_db.W[3] = 0.0; - SS_ref_db.W[4] = 0.0; - SS_ref_db.W[5] = 0.0; - SS_ref_db.W[6] = 15.00; - SS_ref_db.W[7] = 13.50; - SS_ref_db.W[8] = 13.50; - SS_ref_db.W[9] = 1.000; - - - em_data geh_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "geh", - "equilibrium" ); - - em_data ak_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ak", - "equilibrium" ); - - em_data sp_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "sp", - "ordered" ); - - em_data herc_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "herc", - "ordered" ); - - em_data ab_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ab", - "equilibrium" ); - - em_data an_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "an", - "equilibrium" ); - - em_data acm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "acm", - "equilibrium" ); - - em_data jd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "jd", - "equilibrium" ); - - SS_ref_db.gbase[0] = geh_eq.gb; - SS_ref_db.gbase[1] = ak_eq.gb; - SS_ref_db.gbase[2] = ak_eq.gb + herc_or.gb - sp_or.gb + 4.05; - SS_ref_db.gbase[3] = ab_eq.gb - an_eq.gb + geh_eq.gb - 25.14; - SS_ref_db.gbase[4] = acm_eq.gb + geh_eq.gb - jd_eq.gb + 7.81; - - SS_ref_db.ElShearMod[0] = geh_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = ak_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = ak_eq.ElShearMod + herc_or.ElShearMod - sp_or.ElShearMod; - SS_ref_db.ElShearMod[3] = ab_eq.ElShearMod - an_eq.ElShearMod + geh_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = acm_eq.ElShearMod + geh_eq.ElShearMod - jd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = geh_eq.C[i]; - SS_ref_db.Comp[1][i] = ak_eq.C[i]; - SS_ref_db.Comp[2][i] = ak_eq.C[i] + herc_or.C[i] - sp_or.C[i]; - SS_ref_db.Comp[3][i] = ab_eq.C[i] - an_eq.C[i] + geh_eq.C[i]; - SS_ref_db.Comp[4][i] = acm_eq.C[i] + geh_eq.C[i] - jd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[4] = 0.0; - SS_ref_db.d_em[4] = 1.0; - SS_ref_db.bounds_ref[3][0] = 0.0; - SS_ref_db.bounds_ref[3][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_hb -*/ -SS_ref G_SS_alk_hb_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"tr","tsm","prgm","glm","cumm","grnm","a","b","mrb","kprg","tts"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 20.0; - SS_ref_db.W[1] = 25.0; - SS_ref_db.W[2] = 65.0; - SS_ref_db.W[3] = 45.0; - SS_ref_db.W[4] = 75.0; - SS_ref_db.W[5] = 57.0; - SS_ref_db.W[6] = 63.0; - SS_ref_db.W[7] = 52.0; - SS_ref_db.W[8] = 30.0; - SS_ref_db.W[9] = 85.0; - SS_ref_db.W[10] = -40.0; - SS_ref_db.W[11] = 25.0; - SS_ref_db.W[12] = 70.0; - SS_ref_db.W[13] = 80.0; - SS_ref_db.W[14] = 70.0; - SS_ref_db.W[15] = 72.5; - SS_ref_db.W[16] = 20.0; - SS_ref_db.W[17] = -40.0; - SS_ref_db.W[18] = 35.0; - SS_ref_db.W[19] = 50.0; - SS_ref_db.W[20] = 90.0; - SS_ref_db.W[21] = 106.7; - SS_ref_db.W[22] = 94.8; - SS_ref_db.W[23] = 94.8; - SS_ref_db.W[24] = 40.0; - SS_ref_db.W[25] = 8.0; - SS_ref_db.W[26] = 15.0; - SS_ref_db.W[27] = 100.0; - SS_ref_db.W[28] = 113.5; - SS_ref_db.W[29] = 100.0; - SS_ref_db.W[30] = 111.2; - SS_ref_db.W[31] = 0.0; - SS_ref_db.W[32] = 54.0; - SS_ref_db.W[33] = 75.0; - SS_ref_db.W[34] = 33.0; - SS_ref_db.W[35] = 18.0; - SS_ref_db.W[36] = 23.0; - SS_ref_db.W[37] = 80.0; - SS_ref_db.W[38] = 87.0; - SS_ref_db.W[39] = 100.0; - SS_ref_db.W[40] = 12.0; - SS_ref_db.W[41] = 8.0; - SS_ref_db.W[42] = 91.0; - SS_ref_db.W[43] = 96.0; - SS_ref_db.W[44] = 65.0; - SS_ref_db.W[45] = 20.0; - SS_ref_db.W[46] = 80.0; - SS_ref_db.W[47] = 94.0; - SS_ref_db.W[48] = 95.0; - SS_ref_db.W[49] = 90.0; - SS_ref_db.W[50] = 94.0; - SS_ref_db.W[51] = 95.0; - SS_ref_db.W[52] = 50.0; - SS_ref_db.W[53] = 50.0; - SS_ref_db.W[54] = 35.0; - - SS_ref_db.v[0] = 1.0; - SS_ref_db.v[1] = 1.5; - SS_ref_db.v[2] = 1.7; - SS_ref_db.v[3] = 0.8; - SS_ref_db.v[4] = 1.0; - SS_ref_db.v[5] = 1.0; - SS_ref_db.v[6] = 1.0; - SS_ref_db.v[7] = 1.0; - SS_ref_db.v[8] = 0.8; - SS_ref_db.v[9] = 1.7; - SS_ref_db.v[10] = 1.5; - - - em_data tr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "tr", - "equilibrium" ); - - em_data ts_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ts", - "equilibrium" ); - - em_data parg_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "parg", - "equilibrium" ); - - em_data gl_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "gl", - "equilibrium" ); - - em_data cumm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cumm", - "equilibrium" ); - - em_data grun_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "grun", - "equilibrium" ); - - em_data gr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "gr", - "equilibrium" ); - - em_data andr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "andr", - "equilibrium" ); - - em_data pa_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "pa", - "equilibrium" ); - - em_data mu_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mu", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data dsp_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "dsp", - "equilibrium" ); - - SS_ref_db.gbase[0] = tr_eq.gb; - SS_ref_db.gbase[1] = ts_eq.gb + 10.0; - SS_ref_db.gbase[2] = parg_eq.gb - 10.0; - SS_ref_db.gbase[3] = gl_eq.gb - 3.0; - SS_ref_db.gbase[4] = cumm_eq.gb; - SS_ref_db.gbase[5] = grun_eq.gb - 3.0; - SS_ref_db.gbase[6] = 3.0/7.0*cumm_eq.gb + 4.0/7.0*grun_eq.gb - 11.2; - SS_ref_db.gbase[7] = 2.0/7.0*cumm_eq.gb + 5.0/7.0*grun_eq.gb - 13.8; - SS_ref_db.gbase[8] = andr_eq.gb + gl_eq.gb - gr_eq.gb; - SS_ref_db.gbase[9] = 0.02*SS_ref_db.T + mu_eq.gb - pa_eq.gb + parg_eq.gb - 7.06; - SS_ref_db.gbase[10] = -2.0*dsp_eq.gb + 2.0*ru_eq.gb + ts_eq.gb + 95.0; - - SS_ref_db.ElShearMod[0] = tr_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = ts_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = parg_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = gl_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = cumm_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = grun_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = 3.0/7.0*cumm_eq.ElShearMod + 4.0/7.0*grun_eq.ElShearMod; - SS_ref_db.ElShearMod[7] = 2.0/7.0*cumm_eq.ElShearMod + 5.0/7.0*grun_eq.ElShearMod; - SS_ref_db.ElShearMod[8] = andr_eq.ElShearMod + gl_eq.ElShearMod - gr_eq.ElShearMod; - SS_ref_db.ElShearMod[9] = mu_eq.ElShearMod - pa_eq.ElShearMod + parg_eq.ElShearMod; - SS_ref_db.ElShearMod[10] = -2.0*dsp_eq.ElShearMod + 2.0*ru_eq.ElShearMod + ts_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = tr_eq.C[i]; - SS_ref_db.Comp[1][i] = ts_eq.C[i]; - SS_ref_db.Comp[2][i] = parg_eq.C[i]; - SS_ref_db.Comp[3][i] = gl_eq.C[i]; - SS_ref_db.Comp[4][i] = cumm_eq.C[i]; - SS_ref_db.Comp[5][i] = grun_eq.C[i]; - SS_ref_db.Comp[6][i] = 3.0/7.0*cumm_eq.C[i] + 4.0/7.0*grun_eq.C[i]; - SS_ref_db.Comp[7][i] = 2.0/7.0*cumm_eq.C[i] + 5.0/7.0*grun_eq.C[i]; - SS_ref_db.Comp[8][i] = andr_eq.C[i] + gl_eq.C[i] - gr_eq.C[i]; - SS_ref_db.Comp[9][i] = mu_eq.C[i] - pa_eq.C[i] + parg_eq.C[i]; - SS_ref_db.Comp[10][i] = -2.0*dsp_eq.C[i] + 2.0*ru_eq.C[i] + ts_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - SS_ref_db.bounds_ref[7][0] = 0.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; - SS_ref_db.bounds_ref[8][0] = -1.0+eps; SS_ref_db.bounds_ref[8][1] = 1.0-eps; - SS_ref_db.bounds_ref[9][0] = -1.0+eps; SS_ref_db.bounds_ref[9][1] = 1.0-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[8] = 0.0; - SS_ref_db.d_em[8] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_bi -*/ -SS_ref G_SS_alk_bi_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"phl","annm","obi","eas","tbi","fbi"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 12.00; - SS_ref_db.W[1] = 4.000; - SS_ref_db.W[2] = 10.00; - SS_ref_db.W[3] = 30.00; - SS_ref_db.W[4] = 14.00; - SS_ref_db.W[5] = 8.000; - SS_ref_db.W[6] = 0.0; - SS_ref_db.W[7] = 32.00; - SS_ref_db.W[8] = 4.000; - SS_ref_db.W[9] = 7.000; - SS_ref_db.W[10] = 24.00; - SS_ref_db.W[11] = 7.000; - SS_ref_db.W[12] = 40.00; - SS_ref_db.W[13] = 1.000; - SS_ref_db.W[14] = 40.00; - - - em_data phl_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "phl", - "equilibrium" ); - - em_data ann_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ann", - "equilibrium" ); - - em_data east_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "east", - "equilibrium" ); - - em_data br_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "br", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data acm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "acm", - "equilibrium" ); - - em_data jd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "jd", - "equilibrium" ); - - SS_ref_db.gbase[0] = phl_eq.gb; - SS_ref_db.gbase[1] = ann_eq.gb - 3.0; - SS_ref_db.gbase[2] = 1.0/3.0*ann_eq.gb + 2.0/3.0*phl_eq.gb - 6.0; - SS_ref_db.gbase[3] = east_eq.gb + 2.2; - SS_ref_db.gbase[4] = -br_eq.gb + phl_eq.gb + ru_eq.gb + 55.0; - SS_ref_db.gbase[5] = acm_eq.gb + east_eq.gb - jd_eq.gb -7.2; - - SS_ref_db.ElShearMod[0] = phl_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = ann_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = 1.0/3.0*ann_eq.ElShearMod + 2.0/3.0*phl_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = east_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = -br_eq.ElShearMod + phl_eq.ElShearMod + ru_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = acm_eq.ElShearMod + east_eq.ElShearMod - jd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = phl_eq.C[i]; - SS_ref_db.Comp[1][i] = ann_eq.C[i]; - SS_ref_db.Comp[2][i] = 1.0/3.0*ann_eq.C[i] + 2.0/3.0*phl_eq.C[i]; - SS_ref_db.Comp[3][i] = east_eq.C[i]; - SS_ref_db.Comp[4][i] = -br_eq.C[i] + phl_eq.C[i] + ru_eq.C[i]; - SS_ref_db.Comp[5][i] = acm_eq.C[i] + east_eq.C[i] - jd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = -0.75+eps; SS_ref_db.bounds_ref[4][1] = 0.75-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[5] = 0.0; - SS_ref_db.d_em[5] = 1.0; - SS_ref_db.bounds_ref[2][0] = 0.0; - SS_ref_db.bounds_ref[2][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_ep -*/ -SS_ref G_SS_alk_ep_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"cz","ep","fep"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 1.000; - SS_ref_db.W[1] = 3.000; - SS_ref_db.W[2] = 1.000; - - - em_data cz_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cz", - "equilibrium" ); - - em_data ep_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ep", - "equilibrium" ); - - em_data fep_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fep", - "equilibrium" ); - - SS_ref_db.gbase[0] = cz_eq.gb; - SS_ref_db.gbase[1] = ep_eq.gb; - SS_ref_db.gbase[2] = fep_eq.gb; - - SS_ref_db.ElShearMod[0] = cz_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = ep_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = fep_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = cz_eq.C[i]; - SS_ref_db.Comp[1][i] = ep_eq.C[i]; - SS_ref_db.Comp[2][i] = fep_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = -0.5+eps; SS_ref_db.bounds_ref[1][1] = 0.5-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.bounds_ref[0][0] = 0.0; - SS_ref_db.bounds_ref[0][1] = 0.0; - SS_ref_db.bounds_ref[1][0] = 0.0; - SS_ref_db.bounds_ref[1][1] = 0.0; - SS_ref_db.z_em[1] = 0.0; - SS_ref_db.d_em[1] = 1.0; - SS_ref_db.z_em[2] = 0.0; - SS_ref_db.d_em[2] = 1.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for alk_cd -*/ -SS_ref G_SS_alk_cd_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"crd","fcrd","hcrd"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 2.500; - SS_ref_db.W[1] = 0.0; - - - em_data crd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "crd", - "equilibrium" ); - - em_data fcrd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fcrd", - "equilibrium" ); - - em_data hcrd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "hcrd", - "equilibrium" ); - - SS_ref_db.gbase[0] = crd_eq.gb; - SS_ref_db.gbase[1] = fcrd_eq.gb; - SS_ref_db.gbase[2] = hcrd_eq.gb; - - SS_ref_db.ElShearMod[0] = crd_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = fcrd_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = hcrd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = crd_eq.C[i]; - SS_ref_db.Comp[1][i] = fcrd_eq.C[i]; - SS_ref_db.Comp[2][i] = hcrd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - - return SS_ref_db; -}
    - - -/**************************************************************************************/ -/**************************************************************************************/ -/*********************IGNEOUS DRY DATABASE (Green et al., 2023)************************/ -/**************************************************************************************/ -/**************************************************************************************/ - -
    [docs]/** - retrieve reference thermodynamic data for igd_liq -*/ -SS_ref G_SS_igd_liq_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"q3L","sl1L","wo1L","fo2L","fa2L","neL","hmL","ekL","tiL","kjL","anL","ab1L","enL","kfL","wat1L"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 10.1 - 0.1*SS_ref_db.P; - SS_ref_db.W[1] = 12.90; - SS_ref_db.W[2] = 44.7 - 0.56*SS_ref_db.P; - SS_ref_db.W[3] = 3.9 - 0.61*SS_ref_db.P; - SS_ref_db.W[4] = 12.00; - SS_ref_db.W[5] = 20.00; - SS_ref_db.W[6] = -0.02*SS_ref_db.P - 4.3; - SS_ref_db.W[7] = 31.40; - SS_ref_db.W[8] = 0.07*SS_ref_db.P + 0.8; - SS_ref_db.W[9] = 0.02*SS_ref_db.P - 16.4; - SS_ref_db.W[10] = 0.8000; - SS_ref_db.W[11] = 33.6 - 0.48*SS_ref_db.P; - SS_ref_db.W[12] = -0.44*SS_ref_db.P - 3.8; - SS_ref_db.W[13] = 16.0 - 1.4*SS_ref_db.P; - SS_ref_db.W[14] = 0.8*SS_ref_db.P - 28.0; - SS_ref_db.W[15] = 7.6 - 0.12*SS_ref_db.P; - SS_ref_db.W[16] = 3.100; - SS_ref_db.W[17] = 18.10; - SS_ref_db.W[18] = -5.000; - SS_ref_db.W[19] = -3.100; - SS_ref_db.W[20] = 14.1 - 0.03*SS_ref_db.P; - SS_ref_db.W[21] = 0.02*SS_ref_db.P + 6.5; - SS_ref_db.W[22] = 5.100; - SS_ref_db.W[23] = 0.3000; - SS_ref_db.W[24] = 0.06*SS_ref_db.P + 1.0; - SS_ref_db.W[25] = 4.400; - SS_ref_db.W[26] = 23.5 - 1.04*SS_ref_db.P; - SS_ref_db.W[27] = 0.11*SS_ref_db.P + 35.7; - SS_ref_db.W[28] = 25.70; - SS_ref_db.W[29] = -0.02*SS_ref_db.P - 2.4; - SS_ref_db.W[30] = 0.0; - SS_ref_db.W[31] = -10.20; - SS_ref_db.W[32] = 0.03*SS_ref_db.P + 7.5; - SS_ref_db.W[33] = 0.03*SS_ref_db.P + 0.2; - SS_ref_db.W[34] = 10.50; - SS_ref_db.W[35] = 3.700; - SS_ref_db.W[36] = 0.1*SS_ref_db.P + 14.6; - SS_ref_db.W[37] = 9.900; - SS_ref_db.W[38] = 38.5 - 0.7*SS_ref_db.P; - SS_ref_db.W[39] = 17.9 - 0.21*SS_ref_db.P; - SS_ref_db.W[40] = 0.02*SS_ref_db.P - 0.2; - SS_ref_db.W[41] = 0.0; - SS_ref_db.W[42] = -3.100; - SS_ref_db.W[43] = 2.3 - 0.16*SS_ref_db.P; - SS_ref_db.W[44] = 2.800; - SS_ref_db.W[45] = -0.02*SS_ref_db.P - 5.4; - SS_ref_db.W[46] = 1.900; - SS_ref_db.W[47] = 0.26*SS_ref_db.P + 0.8; - SS_ref_db.W[48] = -6.400; - SS_ref_db.W[49] = 4.6 - 1.77*SS_ref_db.P; - SS_ref_db.W[50] = 7.7 - 0.05*SS_ref_db.P; - SS_ref_db.W[51] = -30.00; - SS_ref_db.W[52] = 0.0; - SS_ref_db.W[53] = 0.02*SS_ref_db.P - 9.6; - SS_ref_db.W[54] = 8.900; - SS_ref_db.W[55] = -6.500; - SS_ref_db.W[56] = 0.6000; - SS_ref_db.W[57] = 2.900; - SS_ref_db.W[58] = -6.500; - SS_ref_db.W[59] = 3.7 - 1.87*SS_ref_db.P; - SS_ref_db.W[60] = 10.00; - SS_ref_db.W[61] = 0.0; - SS_ref_db.W[62] = 0.14*SS_ref_db.P + 10.3; - SS_ref_db.W[63] = -5.900; - SS_ref_db.W[64] = 7.200; - SS_ref_db.W[65] = 0.12*SS_ref_db.P - 0.5; - SS_ref_db.W[66] = 2.300; - SS_ref_db.W[67] = 0.09*SS_ref_db.P - 1.5; - SS_ref_db.W[68] = 1.87*SS_ref_db.P - 71.2; - SS_ref_db.W[69] = 0.0; - SS_ref_db.W[70] = -2.800; - SS_ref_db.W[71] = 10.00; - SS_ref_db.W[72] = 0.0; - SS_ref_db.W[73] = 0.0; - SS_ref_db.W[74] = 0.0; - SS_ref_db.W[75] = 0.0; - SS_ref_db.W[76] = 57.9 - 0.66*SS_ref_db.P; - SS_ref_db.W[77] = -2.000; - SS_ref_db.W[78] = 0.0; - SS_ref_db.W[79] = 0.0; - SS_ref_db.W[80] = 0.5000; - SS_ref_db.W[81] = 0.0; - SS_ref_db.W[82] = 0.0; - SS_ref_db.W[83] = 30.0 - 0.66*SS_ref_db.P; - SS_ref_db.W[84] = 2.800; - SS_ref_db.W[85] = -4.500; - SS_ref_db.W[86] = -2.300; - SS_ref_db.W[87] = 17.40; - SS_ref_db.W[88] = -8.100; - SS_ref_db.W[89] = 28.8 - 0.6*SS_ref_db.P; - SS_ref_db.W[90] = -5.600; - SS_ref_db.W[91] = -2.900; - SS_ref_db.W[92] = -2.000; - SS_ref_db.W[93] = 0.32*SS_ref_db.P + 15.3; - SS_ref_db.W[94] = 2.47*SS_ref_db.P - 52.3; - SS_ref_db.W[95] = 0.2000; - SS_ref_db.W[96] = 0.0; - SS_ref_db.W[97] = 0.0; - SS_ref_db.W[98] = 1.68*SS_ref_db.P - 12.7; - SS_ref_db.W[99] = 0.0; - SS_ref_db.W[100] = 10.00; - SS_ref_db.W[101] = -0.82*SS_ref_db.P - 20.2; - SS_ref_db.W[102] = 0.0; - SS_ref_db.W[103] = -0.15*SS_ref_db.P - 12.2; - SS_ref_db.W[104] = 2.0 - 0.54*SS_ref_db.P; - - SS_ref_db.v[0] = 100.0; - SS_ref_db.v[1] = 145.0; - SS_ref_db.v[2] = 145.0; - SS_ref_db.v[3] = 200.0; - SS_ref_db.v[4] = 100.0; - SS_ref_db.v[5] = 100.0; - SS_ref_db.v[6] = 100.0; - SS_ref_db.v[7] = 100.0; - SS_ref_db.v[8] = 100.0; - SS_ref_db.v[9] = 100.0; - SS_ref_db.v[10] = 100.0; - SS_ref_db.v[11] = 100.0; - SS_ref_db.v[12] = 100.0; - SS_ref_db.v[13] = 100.0; - SS_ref_db.v[14] = 82.00; - - - em_data qL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "qL", - "equilibrium" ); - - em_data silL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "silL", - "equilibrium" ); - - em_data woL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "woL", - "equilibrium" ); - - em_data foL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "foL", - "equilibrium" ); - - em_data faL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "faL", - "equilibrium" ); - - em_data abL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "abL", - "equilibrium" ); - - em_data hemL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "hemL", - "equilibrium" ); - - em_data eskL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "eskL", - "equilibrium" ); - - em_data ruL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ruL", - "equilibrium" ); - - em_data kspL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kspL", - "equilibrium" ); - - em_data watL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "h2oL", - "equilibrium" ); - - SS_ref_db.gbase[0] = -0.097*z_b.P + 3.*qL_eq.gb + 0.1; - SS_ref_db.gbase[1] = -0.339*z_b.P + silL_eq.gb + 6.81; - SS_ref_db.gbase[2] = -0.108*z_b.P + woL_eq.gb - 1.6; - SS_ref_db.gbase[3] = -0.171*z_b.P + 2.*foL_eq.gb + 14.43; - SS_ref_db.gbase[4] = -0.052*z_b.P + 2.*faL_eq.gb + 16.8; - SS_ref_db.gbase[5] = 0.336*z_b.P + abL_eq.gb - 2.*qL_eq.gb + 33.54; - SS_ref_db.gbase[6] = -0.023*z_b.P + hemL_eq.gb/2. + 3.09; - SS_ref_db.gbase[7] = 0.162*z_b.P + eskL_eq.gb/2. + 24.47; - SS_ref_db.gbase[8] = -0.256*z_b.P + ruL_eq.gb - 1.08; - SS_ref_db.gbase[9] = 0.297*z_b.P + kspL_eq.gb - qL_eq.gb + 21.26; - SS_ref_db.gbase[10] = 0.065*z_b.P + 0.055*z_b.T + silL_eq.gb + woL_eq.gb - 103.21; - SS_ref_db.gbase[11] = -0.091*z_b.P + abL_eq.gb + 5.69; - SS_ref_db.gbase[12] = -0.577*z_b.P + foL_eq.gb + qL_eq.gb - 9.87; - SS_ref_db.gbase[13] = -0.075*z_b.P + kspL_eq.gb + 4.96; - SS_ref_db.gbase[14] = 0.002*z_b.P - 0.0039*z_b.T + watL_eq.gb + 11.16; - - SS_ref_db.ElShearMod[0] = 3.*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = silL_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = woL_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = 2.*foL_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = 2.*faL_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = abL_eq.ElShearMod - 2.*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = hemL_eq.ElShearMod/2.; - SS_ref_db.ElShearMod[7] = eskL_eq.ElShearMod/2.; - SS_ref_db.ElShearMod[8] = ruL_eq.ElShearMod; - SS_ref_db.ElShearMod[9] = kspL_eq.ElShearMod - qL_eq.ElShearMod; - SS_ref_db.ElShearMod[10] = silL_eq.ElShearMod + woL_eq.ElShearMod; - SS_ref_db.ElShearMod[11] = abL_eq.ElShearMod; - SS_ref_db.ElShearMod[12] = foL_eq.ElShearMod + qL_eq.ElShearMod; - SS_ref_db.ElShearMod[13] = kspL_eq.ElShearMod; - SS_ref_db.ElShearMod[14] = watL_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = 3.*qL_eq.C[i]; - SS_ref_db.Comp[1][i] = silL_eq.C[i]; - SS_ref_db.Comp[2][i] = woL_eq.C[i]; - SS_ref_db.Comp[3][i] = 2.*foL_eq.C[i]; - SS_ref_db.Comp[4][i] = 2.*faL_eq.C[i]; - SS_ref_db.Comp[5][i] = abL_eq.C[i] - 2.*qL_eq.C[i]; - SS_ref_db.Comp[6][i] = hemL_eq.C[i]/2.; - SS_ref_db.Comp[7][i] = eskL_eq.C[i]/2.; - SS_ref_db.Comp[8][i] = ruL_eq.C[i]; - SS_ref_db.Comp[9][i] = kspL_eq.C[i] - qL_eq.C[i]; - SS_ref_db.Comp[10][i] = silL_eq.C[i] + woL_eq.C[i]; - SS_ref_db.Comp[11][i] = abL_eq.C[i]; - SS_ref_db.Comp[12][i] = foL_eq.C[i] + qL_eq.C[i]; - SS_ref_db.Comp[13][i] = kspL_eq.C[i]; - SS_ref_db.Comp[14][i] = watL_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - SS_ref_db.bounds_ref[7][0] = 0.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; - SS_ref_db.bounds_ref[8][0] = 0.0+eps; SS_ref_db.bounds_ref[8][1] = 1.0-eps; - SS_ref_db.bounds_ref[9][0] = 0.0+eps; SS_ref_db.bounds_ref[9][1] = 1.0-eps; - SS_ref_db.bounds_ref[10][0] = 0.0+eps; SS_ref_db.bounds_ref[10][1] = 1.0-eps; - SS_ref_db.bounds_ref[11][0] = 0.0+eps; SS_ref_db.bounds_ref[11][1] = 1.0-eps; - SS_ref_db.bounds_ref[12][0] = 0.0+eps; SS_ref_db.bounds_ref[12][1] = 1.0-eps; - SS_ref_db.bounds_ref[13][0] = 0.0+eps; SS_ref_db.bounds_ref[13][1] = 1.0-eps; - - if (z_b.bulk_rock[10] == 0.){ - SS_ref_db.z_em[14] = 0.0; - SS_ref_db.bounds_ref[9][0] = eps; - SS_ref_db.bounds_ref[9][1] = eps; - } - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[7] = 0.0; - SS_ref_db.d_em[7] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - } - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[6] = 0.0; - SS_ref_db.d_em[6] = 1.0; - SS_ref_db.bounds_ref[5][0] = 0.0; - SS_ref_db.bounds_ref[5][1] = 0.0; - } - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_fl -*/ -SS_ref G_SS_igd_fl_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"qfL","nefL","ksfL","H2O"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 0.04*SS_ref_db.P + 2.2; - SS_ref_db.W[1] = 0.3 - 0.03*SS_ref_db.P; - SS_ref_db.W[2] = 72.8 - 1.03*SS_ref_db.P; - SS_ref_db.W[3] = 0.0; - SS_ref_db.W[4] = 69.6 - 0.8*SS_ref_db.P; - SS_ref_db.W[5] = 75.1 - 1.35*SS_ref_db.P; - - - em_data qL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "qL", - "equilibrium" ); - - em_data abL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "abL", - "equilibrium" ); - - em_data kspL_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kspL", - "equilibrium" ); - - em_data H2O_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "H2O", - "equilibrium" ); - - SS_ref_db.gbase[0] = -0.434*z_b.P + 3.*qL_eq.gb + 11.04; - SS_ref_db.gbase[1] = -0.77*z_b.P + abL_eq.gb - 2.*qL_eq.gb + 59.9; - SS_ref_db.gbase[2] = -0.98*z_b.P + kspL_eq.gb - 2.*qL_eq.gb + 54.81; - SS_ref_db.gbase[3] = H2O_eq.gb; - - SS_ref_db.ElShearMod[0] = 3.*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = abL_eq.ElShearMod - 2.*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = kspL_eq.ElShearMod - 2.*qL_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = H2O_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = 3.*qL_eq.C[i]; - SS_ref_db.Comp[1][i] = abL_eq.C[i] - 2.*qL_eq.C[i]; - SS_ref_db.Comp[2][i] = kspL_eq.C[i] - 2.*qL_eq.C[i]; - SS_ref_db.Comp[3][i] = H2O_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_fsp -*/ -SS_ref G_SS_igd_fsp_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"ab","an","san"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = -0.04*SS_ref_db.P - 0.00935*SS_ref_db.T + 14.6; - SS_ref_db.W[1] = 0.338*SS_ref_db.P - 0.00957*SS_ref_db.T + 24.1; - SS_ref_db.W[2] = 48.5 - 0.13*SS_ref_db.P; - - SS_ref_db.v[0] = 0.6740; - SS_ref_db.v[1] = 0.5500; - SS_ref_db.v[2] = 1.000; - - - em_data ab_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ab", - "equilibrium" ); - - em_data an_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "an", - "equilibrium" ); - - em_data san_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "san", - "equilibrium" ); - - SS_ref_db.gbase[0] = ab_eq.gb; - SS_ref_db.gbase[1] = an_eq.gb; - SS_ref_db.gbase[2] = san_eq.gb; - - SS_ref_db.ElShearMod[0] = ab_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = an_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = san_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = ab_eq.C[i]; - SS_ref_db.Comp[1][i] = an_eq.C[i]; - SS_ref_db.Comp[2][i] = san_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_spn -*/ -SS_ref G_SS_igd_spn_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"nsp","isp","nhc","ihc","nmt","imt","pcr","usp"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = -6.700; - SS_ref_db.W[1] = 3.600; - SS_ref_db.W[2] = -9.800; - SS_ref_db.W[3] = 43.20; - SS_ref_db.W[4] = 49.50; - SS_ref_db.W[5] = -0.08*SS_ref_db.P - 38.4; - SS_ref_db.W[6] = 40.00; - SS_ref_db.W[7] = 2.700; - SS_ref_db.W[8] = -3.500; - SS_ref_db.W[9] = 36.80; - SS_ref_db.W[10] = 20.70; - SS_ref_db.W[11] = -0.08*SS_ref_db.P - 21.6; - SS_ref_db.W[12] = 38.20; - SS_ref_db.W[13] = -6.000; - SS_ref_db.W[14] = 17.50; - SS_ref_db.W[15] = 51.60; - SS_ref_db.W[16] = -53.80; - SS_ref_db.W[17] = 25.70; - SS_ref_db.W[18] = -4.100; - SS_ref_db.W[19] = 10.00; - SS_ref_db.W[20] = -38.80; - SS_ref_db.W[21] = 21.00; - SS_ref_db.W[22] = 18.10; - SS_ref_db.W[23] = 12.10; - SS_ref_db.W[24] = 5.200; - SS_ref_db.W[25] = -8.700; - SS_ref_db.W[26] = 21.50; - SS_ref_db.W[27] = 15.00; - - SS_ref_db.v[0] = 1.000; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 1.000; - SS_ref_db.v[3] = 1.000; - SS_ref_db.v[4] = 1.000; - SS_ref_db.v[5] = 1.000; - SS_ref_db.v[6] = 1.000; - SS_ref_db.v[7] = 0.9000; - - - em_data sp_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "sp", - "ordered" ); - - em_data herc_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "herc", - "ordered" ); - - em_data mt_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mt", - "equilibrium" ); - - em_data picr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "picr", - "equilibrium" ); - - em_data usp_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "usp", - "equilibrium" ); - - SS_ref_db.gbase[0] = sp_or.gb; - SS_ref_db.gbase[1] = -0.005763*z_b.T + sp_or.gb + 23.5; - SS_ref_db.gbase[2] = herc_or.gb; - SS_ref_db.gbase[3] = -0.005763*z_b.T + herc_or.gb + 23.6; - SS_ref_db.gbase[4] = 0.005763*z_b.T + mt_eq.gb; - SS_ref_db.gbase[5] = mt_eq.gb + 0.3; - SS_ref_db.gbase[6] = picr_eq.gb; - SS_ref_db.gbase[7] = usp_eq.gb; - - SS_ref_db.ElShearMod[0] = sp_or.ElShearMod; - SS_ref_db.ElShearMod[1] = sp_or.ElShearMod; - SS_ref_db.ElShearMod[2] = herc_or.ElShearMod; - SS_ref_db.ElShearMod[3] = herc_or.ElShearMod; - SS_ref_db.ElShearMod[4] = mt_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = mt_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = picr_eq.ElShearMod; - SS_ref_db.ElShearMod[7] = usp_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = sp_or.C[i]; - SS_ref_db.Comp[1][i] = sp_or.C[i]; - SS_ref_db.Comp[2][i] = herc_or.C[i]; - SS_ref_db.Comp[3][i] = herc_or.C[i]; - SS_ref_db.Comp[4][i] = mt_eq.C[i]; - SS_ref_db.Comp[5][i] = mt_eq.C[i]; - SS_ref_db.Comp[6][i] = picr_eq.C[i]; - SS_ref_db.Comp[7][i] = usp_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = -1.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = -1.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = -1.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[6] = 0.0; - SS_ref_db.d_em[6] = 1.0; - SS_ref_db.bounds_ref[2][0] = 0.0; - SS_ref_db.bounds_ref[2][1] = 0.0; - } - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[4] = 0.0; - SS_ref_db.d_em[4] = 1.0; - SS_ref_db.z_em[5] = 0.0; - SS_ref_db.d_em[5] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - SS_ref_db.bounds_ref[1][0] = 0.0; - SS_ref_db.bounds_ref[1][1] = 0.0; - } - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_g -*/ -SS_ref G_SS_igd_g_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"py","alm","gr","andr","knr","tig"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 0.1*SS_ref_db.P + 4.0; - SS_ref_db.W[1] = 0.04*SS_ref_db.P - 0.01*SS_ref_db.T + 45.4; - SS_ref_db.W[2] = -0.036*SS_ref_db.P - 0.01*SS_ref_db.T + 107.0; - SS_ref_db.W[3] = 2.000; - SS_ref_db.W[4] = 0.0; - SS_ref_db.W[5] = 0.1*SS_ref_db.P - 0.01*SS_ref_db.T + 17.0; - SS_ref_db.W[6] = 0.039*SS_ref_db.P - 0.01*SS_ref_db.T + 65.0; - SS_ref_db.W[7] = 0.01*SS_ref_db.P + 8.2; - SS_ref_db.W[8] = 0.0; - SS_ref_db.W[9] = 2.000; - SS_ref_db.W[10] = 0.18*SS_ref_db.P - 0.01*SS_ref_db.T + 5.0; - SS_ref_db.W[11] = 0.0; - SS_ref_db.W[12] = 0.1*SS_ref_db.P - 0.01*SS_ref_db.T + 63.0; - SS_ref_db.W[13] = 0.0; - SS_ref_db.W[14] = 0.0; - - SS_ref_db.v[0] = 1.000; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 2.500; - SS_ref_db.v[3] = 2.500; - SS_ref_db.v[4] = 1.000; - SS_ref_db.v[5] = 1.000; - - - em_data py_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "py", - "equilibrium" ); - - em_data alm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "alm", - "equilibrium" ); - - em_data gr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "gr", - "equilibrium" ); - - em_data andr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "andr", - "equilibrium" ); - - em_data knor_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "knor", - "equilibrium" ); - - em_data cor_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cor", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data per_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "per", - "equilibrium" ); - - SS_ref_db.gbase[0] = py_eq.gb; - SS_ref_db.gbase[1] = alm_eq.gb; - SS_ref_db.gbase[2] = gr_eq.gb; - SS_ref_db.gbase[3] = andr_eq.gb; - SS_ref_db.gbase[4] = knor_eq.gb; - SS_ref_db.gbase[5] = -0.0173*z_b.T - cor_eq.gb/2. + per_eq.gb/2. + py_eq.gb + ru_eq.gb/2. + 53.5; - - SS_ref_db.ElShearMod[0] = py_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = alm_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = gr_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = andr_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = knor_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = -cor_eq.ElShearMod/2. + per_eq.ElShearMod/2. + py_eq.ElShearMod + ru_eq.ElShearMod/2.; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = py_eq.C[i]; - SS_ref_db.Comp[1][i] = alm_eq.C[i]; - SS_ref_db.Comp[2][i] = gr_eq.C[i]; - SS_ref_db.Comp[3][i] = andr_eq.C[i]; - SS_ref_db.Comp[4][i] = knor_eq.C[i]; - SS_ref_db.Comp[5][i] = -cor_eq.C[i]/2. + per_eq.C[i]/2. + py_eq.C[i] + ru_eq.C[i]/2.; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[4] = 0.0; - SS_ref_db.d_em[4] = 1.0; - SS_ref_db.bounds_ref[3][0] = 0.0; - SS_ref_db.bounds_ref[3][1] = 0.0; - } - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[3] = 0.0; - SS_ref_db.d_em[3] = 1.0; - SS_ref_db.bounds_ref[2][0] = 0.0; - SS_ref_db.bounds_ref[2][1] = 0.0; - } - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_ol -*/ -SS_ref G_SS_igd_ol_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"mnt","fa","fo","cfm"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 24.00; - SS_ref_db.W[1] = 38.00; - SS_ref_db.W[2] = 24.00; - SS_ref_db.W[3] = 9.000; - SS_ref_db.W[4] = 4.500; - SS_ref_db.W[5] = 4.500; - - - em_data mont_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mont", - "equilibrium" ); - - em_data fa_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fa", - "equilibrium" ); - - em_data fo_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fo", - "equilibrium" ); - - SS_ref_db.gbase[0] = mont_eq.gb; - SS_ref_db.gbase[1] = fa_eq.gb; - SS_ref_db.gbase[2] = fo_eq.gb; - SS_ref_db.gbase[3] = fa_eq.gb/2. + fo_eq.gb/2.; - - SS_ref_db.ElShearMod[0] = mont_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = fa_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = fo_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = fa_eq.ElShearMod/2. + fo_eq.ElShearMod/2.; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = mont_eq.C[i]; - SS_ref_db.Comp[1][i] = fa_eq.C[i]; - SS_ref_db.Comp[2][i] = fo_eq.C[i]; - SS_ref_db.Comp[3][i] = fa_eq.C[i]/2. + fo_eq.C[i]/2.; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = -0.5+eps; SS_ref_db.bounds_ref[2][1] = 0.5-eps; - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_opx -*/ -SS_ref G_SS_igd_opx_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"en","fs","fm","odi","mgts","cren","obuf","mess","ojd"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 7.000; - SS_ref_db.W[1] = 3.500; - SS_ref_db.W[2] = 0.15*SS_ref_db.P + 29.0; - SS_ref_db.W[3] = 12.5 - 0.04*SS_ref_db.P; - SS_ref_db.W[4] = 8.000; - SS_ref_db.W[5] = 6.000; - SS_ref_db.W[6] = 8.000; - SS_ref_db.W[7] = 35.00; - SS_ref_db.W[8] = 4.500; - SS_ref_db.W[9] = 0.08*SS_ref_db.P + 23.0; - SS_ref_db.W[10] = 11.0 - 0.15*SS_ref_db.P; - SS_ref_db.W[11] = 10.00; - SS_ref_db.W[12] = 7.000; - SS_ref_db.W[13] = 10.00; - SS_ref_db.W[14] = 35.00; - SS_ref_db.W[15] = 0.08*SS_ref_db.P + 19.0; - SS_ref_db.W[16] = 15.0 - 0.15*SS_ref_db.P; - SS_ref_db.W[17] = 12.00; - SS_ref_db.W[18] = 8.000; - SS_ref_db.W[19] = 12.00; - SS_ref_db.W[20] = 35.00; - SS_ref_db.W[21] = 75.5 - 0.84*SS_ref_db.P; - SS_ref_db.W[22] = 20.00; - SS_ref_db.W[23] = 40.00; - SS_ref_db.W[24] = 20.00; - SS_ref_db.W[25] = 35.00; - SS_ref_db.W[26] = 2.000; - SS_ref_db.W[27] = 10.00; - SS_ref_db.W[28] = 2.000; - SS_ref_db.W[29] = 7.000; - SS_ref_db.W[30] = 6.000; - SS_ref_db.W[31] = 2.000; - SS_ref_db.W[32] = -11.00; - SS_ref_db.W[33] = 6.000; - SS_ref_db.W[34] = 20.00; - SS_ref_db.W[35] = -11.00; - - SS_ref_db.v[0] = 1.000; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 1.000; - SS_ref_db.v[3] = 1.200; - SS_ref_db.v[4] = 1.000; - SS_ref_db.v[5] = 1.000; - SS_ref_db.v[6] = 1.000; - SS_ref_db.v[7] = 1.000; - SS_ref_db.v[8] = 1.200; - - - em_data en_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "en", - "equilibrium" ); - - em_data fs_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fs", - "equilibrium" ); - - em_data di_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "di", - "equilibrium" ); - - em_data mgts_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mgts", - "equilibrium" ); - - em_data kos_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kos", - "equilibrium" ); - - em_data jd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "jd", - "equilibrium" ); - - em_data cor_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cor", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data per_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "per", - "equilibrium" ); - - em_data acm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "acm", - "equilibrium" ); - - SS_ref_db.gbase[0] = en_eq.gb; - SS_ref_db.gbase[1] = fs_eq.gb; - SS_ref_db.gbase[2] = en_eq.gb/2. + fs_eq.gb/2. - 6.6; - SS_ref_db.gbase[3] = 0.005*z_b.P + di_eq.gb + 2.8; - SS_ref_db.gbase[4] = mgts_eq.gb; - SS_ref_db.gbase[5] = 0.02*z_b.P + 0.0155*z_b.T - jd_eq.gb + kos_eq.gb + mgts_eq.gb - 28.64; - SS_ref_db.gbase[6] = 0.37*z_b.P - 0.0051*z_b.T - cor_eq.gb/2. + mgts_eq.gb + per_eq.gb/2. + ru_eq.gb/2. - 3.91; - SS_ref_db.gbase[7] = -0.089*z_b.P + acm_eq.gb - jd_eq.gb + mgts_eq.gb - 0.07; - SS_ref_db.gbase[8] = jd_eq.gb + 18.2; - - SS_ref_db.ElShearMod[0] = en_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = fs_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = en_eq.ElShearMod/2. + fs_eq.ElShearMod/2.; - SS_ref_db.ElShearMod[3] = di_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = mgts_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = -jd_eq.ElShearMod + kos_eq.ElShearMod + mgts_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = -cor_eq.ElShearMod/2. + mgts_eq.ElShearMod + per_eq.ElShearMod/2. + ru_eq.ElShearMod/2.; - SS_ref_db.ElShearMod[7] = acm_eq.ElShearMod - jd_eq.ElShearMod + mgts_eq.ElShearMod; - SS_ref_db.ElShearMod[8] = jd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = en_eq.C[i]; - SS_ref_db.Comp[1][i] = fs_eq.C[i]; - SS_ref_db.Comp[2][i] = en_eq.C[i]/2. + fs_eq.C[i]/2.; - SS_ref_db.Comp[3][i] = di_eq.C[i]; - SS_ref_db.Comp[4][i] = mgts_eq.C[i]; - SS_ref_db.Comp[5][i] = -jd_eq.C[i] + kos_eq.C[i] + mgts_eq.C[i]; - SS_ref_db.Comp[6][i] = -cor_eq.C[i]/2. + mgts_eq.C[i] + per_eq.C[i]/2. + ru_eq.C[i]/2.; - SS_ref_db.Comp[7][i] = acm_eq.C[i] - jd_eq.C[i] + mgts_eq.C[i]; - SS_ref_db.Comp[8][i] = jd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 2.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = -1.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - SS_ref_db.bounds_ref[7][0] = 0.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; - - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[5] = 0.0; - SS_ref_db.d_em[5] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - } - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[7] = 0.0; - SS_ref_db.d_em[7] = 1.0; - SS_ref_db.bounds_ref[4][0] = 0.0; - SS_ref_db.bounds_ref[4][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_cpx -*/ -SS_ref G_SS_igd_cpx_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"di","cfs","cats","crdi","cess","cbuf","jd","cen","cfm","kjd"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 25.8 - 0.03*SS_ref_db.P; - SS_ref_db.W[1] = 13.0 - 0.06*SS_ref_db.P; - SS_ref_db.W[2] = 8.000; - SS_ref_db.W[3] = 8.000; - SS_ref_db.W[4] = 8.000; - SS_ref_db.W[5] = 26.00; - SS_ref_db.W[6] = 29.8 - 0.03*SS_ref_db.P; - SS_ref_db.W[7] = 20.6 - 0.03*SS_ref_db.P; - SS_ref_db.W[8] = 26.00; - SS_ref_db.W[9] = 25.0 - 0.1*SS_ref_db.P; - SS_ref_db.W[10] = 38.30; - SS_ref_db.W[11] = 43.30; - SS_ref_db.W[12] = 24.00; - SS_ref_db.W[13] = 24.00; - SS_ref_db.W[14] = 2.300; - SS_ref_db.W[15] = 3.500; - SS_ref_db.W[16] = 24.00; - SS_ref_db.W[17] = 2.000; - SS_ref_db.W[18] = 2.000; - SS_ref_db.W[19] = 6.000; - SS_ref_db.W[20] = 6.000; - SS_ref_db.W[21] = 45.2 - 0.35*SS_ref_db.P; - SS_ref_db.W[22] = 27.0 - 0.1*SS_ref_db.P; - SS_ref_db.W[23] = 6.000; - SS_ref_db.W[24] = 2.000; - SS_ref_db.W[25] = 6.000; - SS_ref_db.W[26] = 3.000; - SS_ref_db.W[27] = 52.30; - SS_ref_db.W[28] = 40.30; - SS_ref_db.W[29] = 3.000; - SS_ref_db.W[30] = 6.000; - SS_ref_db.W[31] = 3.000; - SS_ref_db.W[32] = 57.30; - SS_ref_db.W[33] = 45.30; - SS_ref_db.W[34] = 3.000; - SS_ref_db.W[35] = 16.00; - SS_ref_db.W[36] = 24.00; - SS_ref_db.W[37] = 22.00; - SS_ref_db.W[38] = 16.00; - SS_ref_db.W[39] = 40.00; - SS_ref_db.W[40] = 26.00; - SS_ref_db.W[41] = 28.00; - SS_ref_db.W[42] = 4.000; - SS_ref_db.W[43] = 40.00; - SS_ref_db.W[44] = 40.00; - - SS_ref_db.v[0] = 1.200; - SS_ref_db.v[1] = 1.000; - SS_ref_db.v[2] = 1.900; - SS_ref_db.v[3] = 1.900; - SS_ref_db.v[4] = 1.900; - SS_ref_db.v[5] = 1.900; - SS_ref_db.v[6] = 1.200; - SS_ref_db.v[7] = 1.000; - SS_ref_db.v[8] = 1.000; - SS_ref_db.v[9] = 1.200; - - - em_data di_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "di", - "equilibrium" ); - - em_data fs_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fs", - "equilibrium" ); - - em_data cats_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cats", - "equilibrium" ); - - em_data kos_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "kos", - "equilibrium" ); - - em_data jd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "jd", - "equilibrium" ); - - em_data acm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "acm", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data cor_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cor", - "equilibrium" ); - - em_data per_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "per", - "equilibrium" ); - - em_data en_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "en", - "equilibrium" ); - - em_data san_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "san", - "equilibrium" ); - - em_data abh_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "abh", - "equilibrium" ); - - SS_ref_db.gbase[0] = di_eq.gb; - SS_ref_db.gbase[1] = 0.045*z_b.P - 0.002*z_b.T + fs_eq.gb + 2.1; - SS_ref_db.gbase[2] = cats_eq.gb; - SS_ref_db.gbase[3] = cats_eq.gb - jd_eq.gb + kos_eq.gb + 4.85; - SS_ref_db.gbase[4] = acm_eq.gb + cats_eq.gb - jd_eq.gb - 3.46; - SS_ref_db.gbase[5] = 0.248*z_b.P - 0.0012*z_b.T - cor_eq.gb/2. + cats_eq.gb + per_eq.gb/2. + ru_eq.gb/2. - 20.89; - SS_ref_db.gbase[6] = jd_eq.gb; - SS_ref_db.gbase[7] = 0.048*z_b.P - 0.002*z_b.T + en_eq.gb + 3.5; - SS_ref_db.gbase[8] = 0.0465*z_b.P - 0.002*z_b.T + en_eq.gb/2. + fs_eq.gb/2. - 1.6; - SS_ref_db.gbase[9] = 0.6*z_b.P - abh_eq.gb + san_eq.gb + jd_eq.gb + 10.82; - - SS_ref_db.ElShearMod[0] = di_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = fs_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = cats_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = cats_eq.ElShearMod - jd_eq.ElShearMod + kos_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = acm_eq.ElShearMod + cats_eq.ElShearMod - jd_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = -cor_eq.ElShearMod/2. + cats_eq.ElShearMod + per_eq.ElShearMod/2. + ru_eq.ElShearMod/2.; - SS_ref_db.ElShearMod[6] = jd_eq.ElShearMod; - SS_ref_db.ElShearMod[7] = en_eq.ElShearMod; - SS_ref_db.ElShearMod[8] = en_eq.ElShearMod/2. + fs_eq.ElShearMod/2.; - SS_ref_db.ElShearMod[9] = -abh_eq.ElShearMod + san_eq.ElShearMod + jd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = di_eq.C[i]; - SS_ref_db.Comp[1][i] = fs_eq.C[i]; - SS_ref_db.Comp[2][i] = cats_eq.C[i]; - SS_ref_db.Comp[3][i] = cats_eq.C[i] - jd_eq.C[i] + kos_eq.C[i]; - SS_ref_db.Comp[4][i] = acm_eq.C[i] + cats_eq.C[i] - jd_eq.C[i]; - SS_ref_db.Comp[5][i] = -cor_eq.C[i]/2. + cats_eq.C[i] + per_eq.C[i]/2. + ru_eq.C[i]/2.; - SS_ref_db.Comp[6][i] = jd_eq.C[i]; - SS_ref_db.Comp[7][i] = en_eq.C[i]; - SS_ref_db.Comp[8][i] = en_eq.C[i]/2. + fs_eq.C[i]/2.; - SS_ref_db.Comp[9][i] = -abh_eq.C[i] + san_eq.C[i] + jd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 2.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = -1.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - SS_ref_db.bounds_ref[7][0] = 0.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; - SS_ref_db.bounds_ref[8][0] = 0.0+eps; SS_ref_db.bounds_ref[8][1] = 1.0-eps; - - if (z_b.bulk_rock[9] == 0.){ - SS_ref_db.z_em[3] = 0.0; - SS_ref_db.d_em[3] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - } - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[4] = 0.0; - SS_ref_db.d_em[4] = 1.0; - SS_ref_db.bounds_ref[5][0] = 0.0; - SS_ref_db.bounds_ref[5][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_ilm -*/ -SS_ref G_SS_igd_ilm_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"oilm","dilm","hm","ogk","dgk"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 0.13*SS_ref_db.P + 7.05; - SS_ref_db.W[1] = 14.30; - SS_ref_db.W[2] = -7.600; - SS_ref_db.W[3] = 0.6000; - SS_ref_db.W[4] = 7.25 - 0.13*SS_ref_db.P; - SS_ref_db.W[5] = -5.500; - SS_ref_db.W[6] = -2.200; - SS_ref_db.W[7] = 12.50; - SS_ref_db.W[8] = 2.700; - SS_ref_db.W[9] = 8.300; - - - em_data ilm_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ilm", - "ordered" ); - - em_data ilm_di = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ilm", - "disordered" ); - - em_data hem_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "hem", - "equilibrium" ); - - em_data geik_or = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "geik", - "ordered" ); - - em_data geik_di = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "geik", - "disordered" ); - - SS_ref_db.gbase[0] = ilm_or.gb; - SS_ref_db.gbase[1] = ilm_di.gb; - SS_ref_db.gbase[2] = hem_eq.gb; - SS_ref_db.gbase[3] = geik_or.gb; - SS_ref_db.gbase[4] = geik_di.gb; - - SS_ref_db.ElShearMod[0] = ilm_or.ElShearMod; - SS_ref_db.ElShearMod[1] = ilm_di.ElShearMod; - SS_ref_db.ElShearMod[2] = hem_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = geik_or.ElShearMod; - SS_ref_db.ElShearMod[4] = geik_di.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = ilm_or.C[i]; - SS_ref_db.Comp[1][i] = ilm_di.C[i]; - SS_ref_db.Comp[2][i] = hem_eq.C[i]; - SS_ref_db.Comp[3][i] = geik_or.C[i]; - SS_ref_db.Comp[4][i] = geik_di.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = -1.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = -1.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[2] = 0.0; - SS_ref_db.d_em[2] = 1.0; - SS_ref_db.bounds_ref[0][0] = 1.0; - SS_ref_db.bounds_ref[0][1] = 1.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_hb -*/ -SS_ref G_SS_igd_hb_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"tr","tsm","prgm","glm","cumm","grnm","a","b","mrb","kprg","tts"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 20.00; - SS_ref_db.W[1] = 25.00; - SS_ref_db.W[2] = 65.00; - SS_ref_db.W[3] = 45.00; - SS_ref_db.W[4] = 75.00; - SS_ref_db.W[5] = 57.00; - SS_ref_db.W[6] = 63.00; - SS_ref_db.W[7] = 52.00; - SS_ref_db.W[8] = 30.00; - SS_ref_db.W[9] = 85.00; - SS_ref_db.W[10] = -40.00; - SS_ref_db.W[11] = 25.00; - SS_ref_db.W[12] = 70.00; - SS_ref_db.W[13] = 80.00; - SS_ref_db.W[14] = 70.00; - SS_ref_db.W[15] = 72.50; - SS_ref_db.W[16] = 20.00; - SS_ref_db.W[17] = -40.00; - SS_ref_db.W[18] = 35.00; - SS_ref_db.W[19] = 50.00; - SS_ref_db.W[20] = 90.00; - SS_ref_db.W[21] = 106.70; - SS_ref_db.W[22] = 94.80; - SS_ref_db.W[23] = 94.80; - SS_ref_db.W[24] = 40.00; - SS_ref_db.W[25] = 8.000; - SS_ref_db.W[26] = 15.00; - SS_ref_db.W[27] = 100.0; - SS_ref_db.W[28] = 113.50; - SS_ref_db.W[29] = 100.0; - SS_ref_db.W[30] = 111.20; - SS_ref_db.W[31] = 0.0; - SS_ref_db.W[32] = 54.00; - SS_ref_db.W[33] = 75.00; - SS_ref_db.W[34] = 33.00; - SS_ref_db.W[35] = 18.00; - SS_ref_db.W[36] = 23.00; - SS_ref_db.W[37] = 80.00; - SS_ref_db.W[38] = 87.00; - SS_ref_db.W[39] = 100.0; - SS_ref_db.W[40] = 12.00; - SS_ref_db.W[41] = 8.000; - SS_ref_db.W[42] = 91.00; - SS_ref_db.W[43] = 96.00; - SS_ref_db.W[44] = 65.00; - SS_ref_db.W[45] = 20.00; - SS_ref_db.W[46] = 80.00; - SS_ref_db.W[47] = 94.00; - SS_ref_db.W[48] = 95.00; - SS_ref_db.W[49] = 90.00; - SS_ref_db.W[50] = 94.00; - SS_ref_db.W[51] = 95.00; - SS_ref_db.W[52] = 50.00; - SS_ref_db.W[53] = 50.00; - SS_ref_db.W[54] = 35.00; - - SS_ref_db.v[0] = 1.000; - SS_ref_db.v[1] = 1.500; - SS_ref_db.v[2] = 1.700; - SS_ref_db.v[3] = 0.8000; - SS_ref_db.v[4] = 1.000; - SS_ref_db.v[5] = 1.000; - SS_ref_db.v[6] = 1.000; - SS_ref_db.v[7] = 1.000; - SS_ref_db.v[8] = 0.8000; - SS_ref_db.v[9] = 1.700; - SS_ref_db.v[10] = 1.500; - - - - em_data tr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "tr", - "equilibrium" ); - - em_data ts_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ts", - "equilibrium" ); - - em_data parg_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "parg", - "equilibrium" ); - - em_data gl_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "gl", - "equilibrium" ); - - em_data cumm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cumm", - "equilibrium" ); - - em_data grun_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "grun", - "equilibrium" ); - - em_data gr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "gr", - "equilibrium" ); - - em_data andr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "andr", - "equilibrium" ); - - em_data pa_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "pa", - "equilibrium" ); - - em_data mu_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mu", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data dsp_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "dsp", - "equilibrium" ); - - SS_ref_db.gbase[0] = tr_eq.gb; - SS_ref_db.gbase[1] = ts_eq.gb + 10.0; - SS_ref_db.gbase[2] = parg_eq.gb - 10.0; - SS_ref_db.gbase[3] = gl_eq.gb - 3.0; - SS_ref_db.gbase[4] = cumm_eq.gb; - SS_ref_db.gbase[5] = grun_eq.gb - 3.0; - SS_ref_db.gbase[6] = 3.0/7.0*cumm_eq.gb + 4.0/7.0*grun_eq.gb - 11.2; - SS_ref_db.gbase[7] = 2.0/7.0*cumm_eq.gb + 5.0/7.0*grun_eq.gb - 13.8; - SS_ref_db.gbase[8] = andr_eq.gb + gl_eq.gb - gr_eq.gb; - SS_ref_db.gbase[9] = 0.02*SS_ref_db.T + mu_eq.gb - pa_eq.gb + parg_eq.gb - 7.06; - SS_ref_db.gbase[10] = -2.0*dsp_eq.gb + 2.0*ru_eq.gb + ts_eq.gb + 95.0; - - SS_ref_db.ElShearMod[0] = tr_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = ts_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = parg_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = gl_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = cumm_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = grun_eq.ElShearMod; - SS_ref_db.ElShearMod[6] = 3.0/7.0*cumm_eq.ElShearMod + 4.0/7.0*grun_eq.ElShearMod; - SS_ref_db.ElShearMod[7] = 2.0/7.0*cumm_eq.ElShearMod + 5.0/7.0*grun_eq.ElShearMod; - SS_ref_db.ElShearMod[8] = andr_eq.ElShearMod + gl_eq.ElShearMod - gr_eq.ElShearMod; - SS_ref_db.ElShearMod[9] = mu_eq.ElShearMod - pa_eq.ElShearMod + parg_eq.ElShearMod; - SS_ref_db.ElShearMod[10] = -2.0*dsp_eq.ElShearMod + 2.0*ru_eq.ElShearMod + ts_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = tr_eq.C[i]; - SS_ref_db.Comp[1][i] = ts_eq.C[i]; - SS_ref_db.Comp[2][i] = parg_eq.C[i]; - SS_ref_db.Comp[3][i] = gl_eq.C[i]; - SS_ref_db.Comp[4][i] = cumm_eq.C[i]; - SS_ref_db.Comp[5][i] = grun_eq.C[i]; - SS_ref_db.Comp[6][i] = 3.0/7.0*cumm_eq.C[i] + 4.0/7.0*grun_eq.C[i]; - SS_ref_db.Comp[7][i] = 2.0/7.0*cumm_eq.C[i] + 5.0/7.0*grun_eq.C[i]; - SS_ref_db.Comp[8][i] = andr_eq.C[i] + gl_eq.C[i] - gr_eq.C[i]; - SS_ref_db.Comp[9][i] = mu_eq.C[i] - pa_eq.C[i] + parg_eq.C[i]; - SS_ref_db.Comp[10][i] = -2.0*dsp_eq.C[i] + 2.0*ru_eq.C[i] + ts_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; - SS_ref_db.bounds_ref[7][0] = 0.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; - SS_ref_db.bounds_ref[8][0] = -1.0+eps; SS_ref_db.bounds_ref[8][1] = 1.0-eps; - SS_ref_db.bounds_ref[9][0] = -1.0+eps; SS_ref_db.bounds_ref[9][1] = 1.0-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[8] = 0.0; - SS_ref_db.d_em[8] = 1.0; - SS_ref_db.bounds_ref[6][0] = 0.0; - SS_ref_db.bounds_ref[6][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_bi -*/ -SS_ref G_SS_igd_bi_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"phl","annm","obi","eas","tbi","fbi"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 12.00; - SS_ref_db.W[1] = 4.000; - SS_ref_db.W[2] = 10.00; - SS_ref_db.W[3] = 30.00; - SS_ref_db.W[4] = 14.00; - SS_ref_db.W[5] = 8.000; - SS_ref_db.W[6] = 0.0; - SS_ref_db.W[7] = 32.00; - SS_ref_db.W[8] = 4.000; - SS_ref_db.W[9] = 7.000; - SS_ref_db.W[10] = 24.00; - SS_ref_db.W[11] = 7.000; - SS_ref_db.W[12] = 40.00; - SS_ref_db.W[13] = 1.000; - SS_ref_db.W[14] = 40.00; - - - em_data phl_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "phl", - "equilibrium" ); - - em_data ann_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ann", - "equilibrium" ); - - em_data east_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "east", - "equilibrium" ); - - em_data br_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "br", - "equilibrium" ); - - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - - em_data acm_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "acm", - "equilibrium" ); - - em_data jd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "jd", - "equilibrium" ); - - SS_ref_db.gbase[0] = phl_eq.gb; - SS_ref_db.gbase[1] = ann_eq.gb - 3.0; - SS_ref_db.gbase[2] = 1.0/3.0*ann_eq.gb + 2.0/3.0*phl_eq.gb - 6.0; - SS_ref_db.gbase[3] = east_eq.gb + 2.2; - SS_ref_db.gbase[4] = -br_eq.gb + phl_eq.gb + ru_eq.gb + 55.0; - SS_ref_db.gbase[5] = acm_eq.gb + east_eq.gb - jd_eq.gb -7.2; - - SS_ref_db.ElShearMod[0] = phl_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = ann_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = 1.0/3.0*ann_eq.ElShearMod + 2.0/3.0*phl_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = east_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = -br_eq.ElShearMod + phl_eq.ElShearMod + ru_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = acm_eq.ElShearMod + east_eq.ElShearMod - jd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = phl_eq.C[i]; - SS_ref_db.Comp[1][i] = ann_eq.C[i]; - SS_ref_db.Comp[2][i] = 1.0/3.0*ann_eq.C[i] + 2.0/3.0*phl_eq.C[i]; - SS_ref_db.Comp[3][i] = east_eq.C[i]; - SS_ref_db.Comp[4][i] = -br_eq.C[i] + phl_eq.C[i] + ru_eq.C[i]; - SS_ref_db.Comp[5][i] = acm_eq.C[i] + east_eq.C[i] - jd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = -0.75+eps; SS_ref_db.bounds_ref[4][1] = 0.75-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[5] = 0.0; - SS_ref_db.d_em[5] = 1.0; - SS_ref_db.bounds_ref[2][0] = 0.0; - SS_ref_db.bounds_ref[2][1] = 0.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_ep -*/ -SS_ref G_SS_igd_ep_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"cz","ep","fep"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 1.000; - SS_ref_db.W[1] = 3.000; - SS_ref_db.W[2] = 1.000; - - - em_data cz_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cz", - "equilibrium" ); - - em_data ep_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ep", - "equilibrium" ); - - em_data fep_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fep", - "equilibrium" ); - - SS_ref_db.gbase[0] = cz_eq.gb; - SS_ref_db.gbase[1] = ep_eq.gb; - SS_ref_db.gbase[2] = fep_eq.gb; - - SS_ref_db.ElShearMod[0] = cz_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = ep_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = fep_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = cz_eq.C[i]; - SS_ref_db.Comp[1][i] = ep_eq.C[i]; - SS_ref_db.Comp[2][i] = fep_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = -0.5+eps; SS_ref_db.bounds_ref[1][1] = 0.5-eps; - - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.bounds_ref[0][0] = 0.0; - SS_ref_db.bounds_ref[0][1] = 0.0; - SS_ref_db.bounds_ref[1][0] = 0.0; - SS_ref_db.bounds_ref[1][1] = 0.0; - SS_ref_db.z_em[1] = 0.0; - SS_ref_db.d_em[1] = 1.0; - SS_ref_db.z_em[2] = 0.0; - SS_ref_db.d_em[2] = 1.0; - } - - return SS_ref_db; -}
    - -
    [docs]/** - retrieve reference thermodynamic data for igd_cd -*/ -SS_ref G_SS_igd_cd_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"crd","fcrd","hcrd"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 2.500; - SS_ref_db.W[1] = 0.0; - - - em_data crd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "crd", - "equilibrium" ); - - em_data fcrd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fcrd", - "equilibrium" ); - - em_data hcrd_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "hcrd", - "equilibrium" ); - - SS_ref_db.gbase[0] = crd_eq.gb; - SS_ref_db.gbase[1] = fcrd_eq.gb; - SS_ref_db.gbase[2] = hcrd_eq.gb; - - SS_ref_db.ElShearMod[0] = crd_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = fcrd_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = hcrd_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = crd_eq.C[i]; - SS_ref_db.Comp[1][i] = fcrd_eq.C[i]; - SS_ref_db.Comp[2][i] = hcrd_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; + data.gb = PP_db.gbase; - return SS_ref_db; + for (int i = 0; i < len_ox; i++){ + data.C[i] = PP_db.Comp[i]; + } + return data; }
    -
    [docs]/** retrieve reference thermodynamic data for mp_liq */ @@ -6255,113 +2092,48 @@

    Source code for gss_function.c

     }
    -
    [docs]/** - retrieve reference thermodynamic data for biotite + +
    [docs]/** + retrieve reference thermodynamic data for igp_fper_S11 */ -SS_ref G_SS_ig_bi_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ +SS_ref G_SS_ig_fper_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ int i, j; int n_em = SS_ref_db.n_em; - char *EM_tmp[] = {"phl","annm","obi","eas","tbi","fbi"}; + char *EM_tmp[] = {"per","wu"}; for (int i = 0; i < SS_ref_db.n_em; i++){ strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); }; - SS_ref_db.W[0] = 12.00; - SS_ref_db.W[1] = 4.000; - SS_ref_db.W[2] = 10.00; - SS_ref_db.W[3] = 30.00; - SS_ref_db.W[4] = 14.00; - SS_ref_db.W[5] = 8.000; - SS_ref_db.W[6] = 0.0; - SS_ref_db.W[7] = 32.00; - SS_ref_db.W[8] = 4.000; - SS_ref_db.W[9] = 7.000; - SS_ref_db.W[10] = 24.00; - SS_ref_db.W[11] = 7.000; - SS_ref_db.W[12] = 40.00; - SS_ref_db.W[13] = 1.000; - SS_ref_db.W[14] = 40.00; - - - em_data phl_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "phl", - "equilibrium" ); - - em_data ann_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ann", - "equilibrium" ); - - em_data east_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "east", - "equilibrium" ); - - em_data br_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "br", - "equilibrium" ); + SS_ref_db.W[0] = 13.0; - em_data ru_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ru", - "equilibrium" ); - em_data acm_eq = get_em_data( EM_database, + em_data per_eq = get_em_data( EM_database, len_ox, z_b, SS_ref_db.P, SS_ref_db.T, - "acm", + "per", "equilibrium" ); - em_data jd_eq = get_em_data( EM_database, + em_data wu_eq = get_em_data( EM_database, len_ox, z_b, SS_ref_db.P, SS_ref_db.T, - "jd", + "wu", "equilibrium" ); - SS_ref_db.gbase[0] = phl_eq.gb; - SS_ref_db.gbase[1] = ann_eq.gb - 3.0; - SS_ref_db.gbase[2] = 1.0/3.0*ann_eq.gb + 2.0/3.0*phl_eq.gb - 6.0; - SS_ref_db.gbase[3] = east_eq.gb + 2.2; - SS_ref_db.gbase[4] = -br_eq.gb + phl_eq.gb + ru_eq.gb + 55.0; - SS_ref_db.gbase[5] = acm_eq.gb + east_eq.gb - jd_eq.gb -7.2; + SS_ref_db.gbase[0] = per_eq.gb; //tentative correction to fix Stiruxe data + SS_ref_db.gbase[1] = wu_eq.gb; - SS_ref_db.ElShearMod[0] = phl_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = ann_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = 1.0/3.0*ann_eq.ElShearMod + 2.0/3.0*phl_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = east_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = -br_eq.ElShearMod + phl_eq.ElShearMod + ru_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = acm_eq.ElShearMod + east_eq.ElShearMod - jd_eq.ElShearMod; + SS_ref_db.ElShearMod[0] = per_eq.ElShearMod; + SS_ref_db.ElShearMod[1] = wu_eq.ElShearMod; for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = phl_eq.C[i]; - SS_ref_db.Comp[1][i] = ann_eq.C[i]; - SS_ref_db.Comp[2][i] = 1.0/3.0*ann_eq.C[i] + 2.0/3.0*phl_eq.C[i]; - SS_ref_db.Comp[3][i] = east_eq.C[i]; - SS_ref_db.Comp[4][i] = -br_eq.C[i] + phl_eq.C[i] + ru_eq.C[i]; - SS_ref_db.Comp[5][i] = acm_eq.C[i] + east_eq.C[i] - jd_eq.C[i]; + SS_ref_db.Comp[0][i] = per_eq.C[i]; + SS_ref_db.Comp[1][i] = wu_eq.C[i]; } for (i = 0; i < n_em; i++){ @@ -6369,10 +2141,131 @@

    Source code for gss_function.c

         };
         
         SS_ref_db.bounds_ref[0][0] = 0.0+eps;  SS_ref_db.bounds_ref[0][1] = 1.0-eps;
    -    SS_ref_db.bounds_ref[1][0] = 0.0+eps;  SS_ref_db.bounds_ref[1][1] = 1.0-eps;
    -    SS_ref_db.bounds_ref[2][0] = 0.0+eps;  SS_ref_db.bounds_ref[2][1] = 1.0-eps;
    -    SS_ref_db.bounds_ref[3][0] = 0.0+eps;  SS_ref_db.bounds_ref[3][1] = 1.0-eps;
    -	SS_ref_db.bounds_ref[4][0] = -0.75+eps;	SS_ref_db.bounds_ref[4][1] = 0.75-eps;	
    +    
    +    return SS_ref_db;
    +}
    + + +
    [docs]/** + retrieve reference thermodynamic data for biotite +*/ +SS_ref G_SS_ig_bi_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ + + char *EM_tmp[] = {"phl","annm","obi","east","tbi","fbi"}; + for (int i = 0; i < SS_ref_db.n_em; i++){ + strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); + } + + SS_ref_db.W[0] = 12.; + SS_ref_db.W[1] = 4.; + SS_ref_db.W[2] = 10.; + SS_ref_db.W[3] = 30.; + SS_ref_db.W[4] = 8.; + SS_ref_db.W[5] = 8.; + SS_ref_db.W[6] = 5.; + SS_ref_db.W[7] = 32.; + SS_ref_db.W[8] = 13.6; + SS_ref_db.W[9] = 7.; + SS_ref_db.W[10] = 24.; + SS_ref_db.W[11] = 5.6; + SS_ref_db.W[12] = 40.0; + SS_ref_db.W[13] = 1.0; + SS_ref_db.W[14] = 40.0; + + int i,j; + + int n_em = SS_ref_db.n_em; + + em_data phl_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "phl", + "equilibrium" ); + + em_data ann_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "ann", + "equilibrium" ); + + em_data east_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "east", + "equilibrium" ); + + em_data br_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "br", + "equilibrium" ); + + em_data ru_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "ru", + "equilibrium" ); + + em_data gr_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "gr", + "equilibrium" ); + + em_data andr_eq = get_em_data( EM_database, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "andr", + "equilibrium" ); + + + SS_ref_db.gbase[0] = phl_eq.gb; + SS_ref_db.gbase[1] = ann_eq.gb - 6.0; + SS_ref_db.gbase[2] = 1./3. * ann_eq.gb + 2./3. * phl_eq.gb - 6.0; + SS_ref_db.gbase[3] = east_eq.gb; + SS_ref_db.gbase[4] = - br_eq.gb + phl_eq.gb + ru_eq.gb + 55.0; + SS_ref_db.gbase[5] = 1./2. * andr_eq.gb + east_eq.gb - 1./2. * gr_eq.gb - 3.0; + + SS_ref_db.ElShearMod[0] = phl_eq.ElShearMod; + SS_ref_db.ElShearMod[1] = ann_eq.ElShearMod; + SS_ref_db.ElShearMod[2] = 1./3. * ann_eq.ElShearMod + 2./3. * phl_eq.ElShearMod; + SS_ref_db.ElShearMod[3] = east_eq.ElShearMod; + SS_ref_db.ElShearMod[4] = - br_eq.ElShearMod + phl_eq.ElShearMod + ru_eq.ElShearMod; + SS_ref_db.ElShearMod[5] = 1./2. * andr_eq.ElShearMod + east_eq.ElShearMod - 1./2. * gr_eq.ElShearMod; + + for (i = 0; i < len_ox; i++){ + SS_ref_db.Comp[0][i] = phl_eq.C[i]; + SS_ref_db.Comp[1][i] = ann_eq.C[i]; + SS_ref_db.Comp[2][i] = 1./3. * ann_eq.C[i] + 2./3. * phl_eq.C[i] ; + SS_ref_db.Comp[3][i] = east_eq.C[i]; + SS_ref_db.Comp[4][i] = - br_eq.C[i] + phl_eq.C[i] + ru_eq.C[i] ; + SS_ref_db.Comp[5][i] = 1./2. * andr_eq.C[i] + east_eq.C[i] - 1./2. * gr_eq.C[i]; + } + + /* define endmembers to be deactivated when bulk-rock composition equal zero */ + for (i = 0; i < n_em; i++){ + SS_ref_db.z_em[i] = 1.0; + } + + SS_ref_db.bounds_ref[0][0] = 0.+eps; SS_ref_db.bounds_ref[0][1] = 1.-eps; + SS_ref_db.bounds_ref[1][0] = 0.+eps; SS_ref_db.bounds_ref[1][1] = 1.-eps; + SS_ref_db.bounds_ref[2][0] = 0.+eps; SS_ref_db.bounds_ref[2][1] = 1.-eps; + SS_ref_db.bounds_ref[3][0] = 0.+eps; SS_ref_db.bounds_ref[3][1] = 1.-eps; + SS_ref_db.bounds_ref[4][0] = 0.+eps; SS_ref_db.bounds_ref[4][1] = 1.-eps; if (z_b.bulk_rock[8] == 0.){ SS_ref_db.z_em[5] = 0.0; @@ -6397,200 +2290,207 @@

    Source code for gss_function.c

             strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);
         };
         
    -    SS_ref_db.W[0] = 25.8 - 0.03*SS_ref_db.P;
    +    SS_ref_db.W[0] = 25.8;
         SS_ref_db.W[1] = 13.0 - 0.06*SS_ref_db.P;
    -    SS_ref_db.W[2] = 8.000;
    -    SS_ref_db.W[3] = 8.000;
    -    SS_ref_db.W[4] = 8.000;
    -    SS_ref_db.W[5] = 26.00;
    -    SS_ref_db.W[6] = 29.8 - 0.03*SS_ref_db.P;
    -    SS_ref_db.W[7] = 20.6 - 0.03*SS_ref_db.P;
    -    SS_ref_db.W[8] = 26.00;
    +    SS_ref_db.W[2] = 8.0;
    +    SS_ref_db.W[3] = 8.0;
    +    SS_ref_db.W[4] = 8.0;
    +    SS_ref_db.W[5] = 26.0;
    +    SS_ref_db.W[6] = 29.8;
    +    SS_ref_db.W[7] = 20.6;
    +    SS_ref_db.W[8] = 26.0;
         SS_ref_db.W[9] = 25.0 - 0.1*SS_ref_db.P;
    -    SS_ref_db.W[10] = 38.30;
    -    SS_ref_db.W[11] = 43.30;
    -    SS_ref_db.W[12] = 24.00;
    -    SS_ref_db.W[13] = 24.00;
    -    SS_ref_db.W[14] = 2.300;
    -    SS_ref_db.W[15] = 3.500;
    -    SS_ref_db.W[16] = 24.00;
    -    SS_ref_db.W[17] = 2.000;
    -    SS_ref_db.W[18] = 2.000;
    -    SS_ref_db.W[19] = 6.000;
    -    SS_ref_db.W[20] = 6.000;
    +    SS_ref_db.W[10] = 38.3;
    +    SS_ref_db.W[11] = 43.3;
    +    SS_ref_db.W[12] = 24.0;
    +    SS_ref_db.W[13] = 24.0;
    +    SS_ref_db.W[14] = 2.3;
    +    SS_ref_db.W[15] = 3.5;
    +    SS_ref_db.W[16] = 24.0;
    +    SS_ref_db.W[17] = 2.0;
    +    SS_ref_db.W[18] = 2.0;
    +    SS_ref_db.W[19] = 6.0;
    +    SS_ref_db.W[20] = 6.0;
         SS_ref_db.W[21] = 45.2 - 0.35*SS_ref_db.P;
         SS_ref_db.W[22] = 27.0 - 0.1*SS_ref_db.P;
    -    SS_ref_db.W[23] = 6.000;
    -    SS_ref_db.W[24] = 2.000;
    -    SS_ref_db.W[25] = 6.000;
    -    SS_ref_db.W[26] = 3.000;
    -    SS_ref_db.W[27] = 52.30;
    -    SS_ref_db.W[28] = 40.30;
    -    SS_ref_db.W[29] = 3.000;
    -    SS_ref_db.W[30] = 6.000;
    -    SS_ref_db.W[31] = 3.000;
    -    SS_ref_db.W[32] = 57.30;
    -    SS_ref_db.W[33] = 45.30;
    -    SS_ref_db.W[34] = 3.000;
    -    SS_ref_db.W[35] = 16.00;
    -    SS_ref_db.W[36] = 24.00;
    -    SS_ref_db.W[37] = 22.00;
    -    SS_ref_db.W[38] = 16.00;
    -    SS_ref_db.W[39] = 40.00;
    -    SS_ref_db.W[40] = 26.00;
    -    SS_ref_db.W[41] = 28.00;
    -    SS_ref_db.W[42] = 4.000;
    -    SS_ref_db.W[43] = 40.00;
    -    SS_ref_db.W[44] = 40.00;
    -    
    -    SS_ref_db.v[0] = 1.200;
    -    SS_ref_db.v[1] = 1.000;
    -    SS_ref_db.v[2] = 1.900;
    -    SS_ref_db.v[3] = 1.900;
    -    SS_ref_db.v[4] = 1.900;
    -    SS_ref_db.v[5] = 1.900;
    -    SS_ref_db.v[6] = 1.200;
    -    SS_ref_db.v[7] = 1.000;
    -    SS_ref_db.v[8] = 1.000;
    -    SS_ref_db.v[9] = 1.200;
    +    SS_ref_db.W[23] = 6.0;
    +    SS_ref_db.W[24] = 2.0;
    +    SS_ref_db.W[25] = 6.0;
    +    SS_ref_db.W[26] = 3.0;
    +    SS_ref_db.W[27] = 52.3;
    +    SS_ref_db.W[28] = 40.3;
    +    SS_ref_db.W[29] = 3.0;
    +    SS_ref_db.W[30] = 6.0;
    +    SS_ref_db.W[31] = 3.0;
    +    SS_ref_db.W[32] = 57.3;
    +    SS_ref_db.W[33] = 45.3;
    +    SS_ref_db.W[34] = 3.0;
    +    SS_ref_db.W[35] = 16.0;
    +    SS_ref_db.W[36] = 24.0;
    +    SS_ref_db.W[37] = 22.0;
    +    SS_ref_db.W[38] = 16.0;
    +    SS_ref_db.W[39] = 40.0;
    +    SS_ref_db.W[40] = 40.0;
    +    SS_ref_db.W[41] = 28.0;
    +    SS_ref_db.W[42] = 4.0;
    +    SS_ref_db.W[43] = 40.0;
    +    SS_ref_db.W[44] = 40.0;
    +    
    +    SS_ref_db.v[0] = 1.2;
    +    SS_ref_db.v[1] = 1.0;
    +    SS_ref_db.v[2] = 1.9;
    +    SS_ref_db.v[3] = 1.9;
    +    SS_ref_db.v[4] = 1.9;
    +    SS_ref_db.v[5] = 1.9;
    +    SS_ref_db.v[6] = 1.2;
    +    SS_ref_db.v[7] = 1.0;
    +    SS_ref_db.v[8] = 1.0;
    +    SS_ref_db.v[9] = 1.2;
         
         
         em_data di_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"di", 
         										"equilibrium"	);
         
         em_data fs_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"fs", 
         										"equilibrium"	);
         
         em_data cats_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"cats", 
         										"equilibrium"	);
         
         em_data kos_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"kos", 
         										"equilibrium"	);
         
         em_data jd_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"jd", 
         										"equilibrium"	);
         
    +    em_data cats_di 	= get_em_data(		EM_database, 
    +    										len_ox,
    +    										z_b,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
    +    										"cats", 
    +    										"disordered"	);
    +    
         em_data acm_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"acm", 
         										"equilibrium"	);
         
         em_data ru_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"ru", 
         										"equilibrium"	);
         
         em_data cor_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"cor", 
         										"equilibrium"	);
         
         em_data per_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"per", 
         										"equilibrium"	);
         
         em_data en_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"en", 
         										"equilibrium"	);
         
    -    em_data san_eq 		= get_em_data(		EM_database, 
    +    em_data abh_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    -    										"san", 
    +											SS_ref_db.P,
    +											SS_ref_db.T,
    +    										"abh", 
         										"equilibrium"	);
         
    -    em_data abh_eq 		= get_em_data(		EM_database, 
    +    em_data san_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    -    										"abh", 
    +											SS_ref_db.P,
    +											SS_ref_db.T,
    +    										"san", 
         										"equilibrium"	);
         
         SS_ref_db.gbase[0] 		= di_eq.gb;
    -    SS_ref_db.gbase[1] 		= 0.045*z_b.P - 0.002*z_b.T + fs_eq.gb + 2.1;
    +    SS_ref_db.gbase[1] 		= 0.045*SS_ref_db.P - 0.002*SS_ref_db.T + fs_eq.gb + 2.1;
         SS_ref_db.gbase[2] 		= cats_eq.gb;
    -    SS_ref_db.gbase[3] 		= cats_eq.gb - jd_eq.gb + kos_eq.gb + 4.85;
    -    SS_ref_db.gbase[4] 		= acm_eq.gb + cats_eq.gb - jd_eq.gb - 3.46;
    -    SS_ref_db.gbase[5] 		= 0.248*z_b.P - 0.0012*z_b.T - cor_eq.gb/2. + cats_eq.gb + per_eq.gb/2. + ru_eq.gb/2. - 20.89;
    +    SS_ref_db.gbase[3] 		= cats_di.gb - jd_eq.gb + kos_eq.gb - 4.9;
    +    SS_ref_db.gbase[4] 		= acm_eq.gb + cats_di.gb - jd_eq.gb - 3.45;
    +    SS_ref_db.gbase[5] 		= -0.005*SS_ref_db.P - 0.0012*SS_ref_db.T - 0.5*cor_eq.gb + cats_di.gb + 0.5*per_eq.gb + 0.5*ru_eq.gb - 16.2;
         SS_ref_db.gbase[6] 		= jd_eq.gb;
    -    SS_ref_db.gbase[7] 		= 0.048*z_b.P - 0.002*z_b.T + en_eq.gb + 3.5;
    -    SS_ref_db.gbase[8] 		= 0.0465*z_b.P - 0.002*z_b.T + en_eq.gb/2. + fs_eq.gb/2. - 1.6;
    -    SS_ref_db.gbase[9] 		= 0.6*z_b.P - abh_eq.gb + san_eq.gb + jd_eq.gb + 10.82;
    +    SS_ref_db.gbase[7] 		= 0.048*SS_ref_db.P - 0.002*SS_ref_db.T + en_eq.gb + 3.5;
    +    SS_ref_db.gbase[8] 		= 0.0465*SS_ref_db.P - 0.002*SS_ref_db.T + 0.5*en_eq.gb + 0.5*fs_eq.gb - 1.6;
    +    SS_ref_db.gbase[9] 		= 0.6*SS_ref_db.P - abh_eq.gb + jd_eq.gb + san_eq.gb + 11.7;
         
         SS_ref_db.ElShearMod[0] 	= di_eq.ElShearMod;
         SS_ref_db.ElShearMod[1] 	= fs_eq.ElShearMod;
         SS_ref_db.ElShearMod[2] 	= cats_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[3] 	= cats_eq.ElShearMod - jd_eq.ElShearMod + kos_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[4] 	= acm_eq.ElShearMod + cats_eq.ElShearMod - jd_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[5] 	= -cor_eq.ElShearMod/2. + cats_eq.ElShearMod + per_eq.ElShearMod/2. + ru_eq.ElShearMod/2.;
    +    SS_ref_db.ElShearMod[3] 	= cats_di.ElShearMod - jd_eq.ElShearMod + kos_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[4] 	= acm_eq.ElShearMod + cats_di.ElShearMod - jd_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[5] 	= -0.5*cor_eq.ElShearMod + cats_di.ElShearMod + 0.5*per_eq.ElShearMod + 0.5*ru_eq.ElShearMod;
         SS_ref_db.ElShearMod[6] 	= jd_eq.ElShearMod;
         SS_ref_db.ElShearMod[7] 	= en_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[8] 	= en_eq.ElShearMod/2. + fs_eq.ElShearMod/2.;
    -    SS_ref_db.ElShearMod[9] 	= -abh_eq.ElShearMod + san_eq.ElShearMod + jd_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[8] 	= 0.5*en_eq.ElShearMod + 0.5*fs_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[9] 	= -abh_eq.ElShearMod + jd_eq.ElShearMod + san_eq.ElShearMod;
         
         for (i = 0; i < len_ox; i++){
             SS_ref_db.Comp[0][i] 	= di_eq.C[i];
             SS_ref_db.Comp[1][i] 	= fs_eq.C[i];
             SS_ref_db.Comp[2][i] 	= cats_eq.C[i];
    -        SS_ref_db.Comp[3][i] 	= cats_eq.C[i] - jd_eq.C[i] + kos_eq.C[i];
    -        SS_ref_db.Comp[4][i] 	= acm_eq.C[i] + cats_eq.C[i] - jd_eq.C[i];
    -        SS_ref_db.Comp[5][i] 	= -cor_eq.C[i]/2. + cats_eq.C[i] + per_eq.C[i]/2. + ru_eq.C[i]/2.;
    +        SS_ref_db.Comp[3][i] 	= cats_di.C[i] - jd_eq.C[i] + kos_eq.C[i];
    +        SS_ref_db.Comp[4][i] 	= acm_eq.C[i] + cats_di.C[i] - jd_eq.C[i];
    +        SS_ref_db.Comp[5][i] 	= -0.5*cor_eq.C[i] + cats_di.C[i] + 0.5*per_eq.C[i] + 0.5*ru_eq.C[i];
             SS_ref_db.Comp[6][i] 	= jd_eq.C[i];
             SS_ref_db.Comp[7][i] 	= en_eq.C[i];
    -        SS_ref_db.Comp[8][i] 	= en_eq.C[i]/2. + fs_eq.C[i]/2.;
    -        SS_ref_db.Comp[9][i] 	= -abh_eq.C[i] + san_eq.C[i] + jd_eq.C[i];
    +        SS_ref_db.Comp[8][i] 	= 0.5*en_eq.C[i] + 0.5*fs_eq.C[i];
    +        SS_ref_db.Comp[9][i] 	= -abh_eq.C[i] + jd_eq.C[i] + san_eq.C[i];
         }
         
         for (i = 0; i < n_em; i++){
             SS_ref_db.z_em[i] = 1.0;
         };
         
    -    
         SS_ref_db.bounds_ref[0][0] = 0.0+eps;  SS_ref_db.bounds_ref[0][1] = 1.0-eps;
         SS_ref_db.bounds_ref[1][0] = 0.0+eps;  SS_ref_db.bounds_ref[1][1] = 2.0-eps;
         SS_ref_db.bounds_ref[2][0] = 0.0+eps;  SS_ref_db.bounds_ref[2][1] = 1.0-eps;
    @@ -6600,7 +2500,7 @@ 

    Source code for gss_function.c

         SS_ref_db.bounds_ref[6][0] = 0.0+eps;  SS_ref_db.bounds_ref[6][1] = 1.0-eps;
         SS_ref_db.bounds_ref[7][0] = 0.0+eps;  SS_ref_db.bounds_ref[7][1] = 1.0-eps;
         SS_ref_db.bounds_ref[8][0] = 0.0+eps;  SS_ref_db.bounds_ref[8][1] = 1.0-eps;
    -
    +    
     	if (z_b.bulk_rock[9] == 0.){ 					
     		SS_ref_db.z_em[3]          = 0.0;
             SS_ref_db.d_em[3]          = 1.0;
    @@ -6773,189 +2673,189 @@ 

    Source code for gss_function.c

         int i, j;
         int n_em = SS_ref_db.n_em;
         
    -    char   *EM_tmp[] 		= {"qfL","slfL","wofL","fofL","fafL","jdfL","hmfL","ekfL","tifL","kjfL","H2O"};
    +    char   *EM_tmp[] 		= {"qfL","slfL","wofL","fofL","fafL","jdfL","hmfL","ekfL","tifL","kjfL","h2o"};
         for (int i = 0; i < SS_ref_db.n_em; i++){
             strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);
         };
         
    -    SS_ref_db.W[0] = 0.0;
    -    SS_ref_db.W[1] = 0.0;
    -    SS_ref_db.W[2] = 0.0;
    -    SS_ref_db.W[3] = 0.0;
    -    SS_ref_db.W[4] = 0.0;
    -    SS_ref_db.W[5] = 0.0;
    -    SS_ref_db.W[6] = 0.0;
    -    SS_ref_db.W[7] = 0.0;
    -    SS_ref_db.W[8] = 0.0;
    -    SS_ref_db.W[9] = 71.5 - 0.89*SS_ref_db.P;
    -    SS_ref_db.W[10] = 0.0;
    -    SS_ref_db.W[11] = 0.0;
    -    SS_ref_db.W[12] = 0.0;
    -    SS_ref_db.W[13] = 0.0;
    -    SS_ref_db.W[14] = 0.0;
    -    SS_ref_db.W[15] = 0.0;
    -    SS_ref_db.W[16] = 0.0;
    -    SS_ref_db.W[17] = 0.0;
    -    SS_ref_db.W[18] = 55.4 - 0.91*SS_ref_db.P;
    -    SS_ref_db.W[19] = 0.0;
    -    SS_ref_db.W[20] = 0.0;
    -    SS_ref_db.W[21] = 0.0;
    -    SS_ref_db.W[22] = 0.0;
    -    SS_ref_db.W[23] = 0.0;
    -    SS_ref_db.W[24] = 0.0;
    -    SS_ref_db.W[25] = 0.0;
    -    SS_ref_db.W[26] = 83.7 - 0.61*SS_ref_db.P;
    -    SS_ref_db.W[27] = 0.0;
    -    SS_ref_db.W[28] = 0.0;
    -    SS_ref_db.W[29] = 0.0;
    -    SS_ref_db.W[30] = 0.0;
    -    SS_ref_db.W[31] = 0.0;
    -    SS_ref_db.W[32] = 0.0;
    -    SS_ref_db.W[33] = 82.9 - 1.26*SS_ref_db.P;
    -    SS_ref_db.W[34] = 0.0;
    -    SS_ref_db.W[35] = 0.0;
    -    SS_ref_db.W[36] = 0.0;
    -    SS_ref_db.W[37] = 0.0;
    -    SS_ref_db.W[38] = 0.0;
    -    SS_ref_db.W[39] = 77.7 - 1.41*SS_ref_db.P;
    -    SS_ref_db.W[40] = 0.0;
    -    SS_ref_db.W[41] = 0.0;
    -    SS_ref_db.W[42] = 0.0;
    -    SS_ref_db.W[43] = 0.0;
    -    SS_ref_db.W[44] = 46.1 - 0.83*SS_ref_db.P;
    -    SS_ref_db.W[45] = 0.0;
    -    SS_ref_db.W[46] = 0.0;
    -    SS_ref_db.W[47] = 0.0;
    +    SS_ref_db.W[0] = 0;
    +    SS_ref_db.W[1] = 0;
    +    SS_ref_db.W[2] = 0;
    +    SS_ref_db.W[3] = 0;
    +    SS_ref_db.W[4] = 0;
    +    SS_ref_db.W[5] = 0;
    +    SS_ref_db.W[6] = 0;
    +    SS_ref_db.W[7] = 0;
    +    SS_ref_db.W[8] = 0;
    +    SS_ref_db.W[9] = 59.0 - 0.82*SS_ref_db.P;
    +    SS_ref_db.W[10] = 0;
    +    SS_ref_db.W[11] = 0;
    +    SS_ref_db.W[12] = 0;
    +    SS_ref_db.W[13] = 0;
    +    SS_ref_db.W[14] = 0;
    +    SS_ref_db.W[15] = 0;
    +    SS_ref_db.W[16] = 0;
    +    SS_ref_db.W[17] = 0;
    +    SS_ref_db.W[18] = 57.6 - 0.8*SS_ref_db.P;
    +    SS_ref_db.W[19] = 0;
    +    SS_ref_db.W[20] = 0;
    +    SS_ref_db.W[21] = 0;
    +    SS_ref_db.W[22] = 0;
    +    SS_ref_db.W[23] = 0;
    +    SS_ref_db.W[24] = 0;
    +    SS_ref_db.W[25] = 0;
    +    SS_ref_db.W[26] = 72.2 - 0.67*SS_ref_db.P;
    +    SS_ref_db.W[27] = 0;
    +    SS_ref_db.W[28] = 0;
    +    SS_ref_db.W[29] = 0;
    +    SS_ref_db.W[30] = 0;
    +    SS_ref_db.W[31] = 0;
    +    SS_ref_db.W[32] = 0;
    +    SS_ref_db.W[33] = 71.7 - 1.1*SS_ref_db.P;
    +    SS_ref_db.W[34] = 0;
    +    SS_ref_db.W[35] = 0;
    +    SS_ref_db.W[36] = 0;
    +    SS_ref_db.W[37] = 0;
    +    SS_ref_db.W[38] = 0;
    +    SS_ref_db.W[39] = 71.7 - 1.1*SS_ref_db.P;
    +    SS_ref_db.W[40] = 0;
    +    SS_ref_db.W[41] = 0;
    +    SS_ref_db.W[42] = 0;
    +    SS_ref_db.W[43] = 0;
    +    SS_ref_db.W[44] = 57.0 - 0.79*SS_ref_db.P;
    +    SS_ref_db.W[45] = 0;
    +    SS_ref_db.W[46] = 0;
    +    SS_ref_db.W[47] = 0;
         SS_ref_db.W[48] = 73.0 - 0.66*SS_ref_db.P;
    -    SS_ref_db.W[49] = 0.0;
    -    SS_ref_db.W[50] = 0.0;
    +    SS_ref_db.W[49] = 0;
    +    SS_ref_db.W[50] = 0;
         SS_ref_db.W[51] = 73.0 - 0.66*SS_ref_db.P;
    -    SS_ref_db.W[52] = 0.0;
    -    SS_ref_db.W[53] = 75.9 - 0.66*SS_ref_db.P;
    -    SS_ref_db.W[54] = 49.6 - 1.31*SS_ref_db.P;
    +    SS_ref_db.W[52] = 0;
    +    SS_ref_db.W[53] = 75.0 - 0.67*SS_ref_db.P;
    +    SS_ref_db.W[54] = 44.9 - 1.19*SS_ref_db.P;
         
         
         em_data qL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"qL", 
         										"equilibrium"	);
         
    -    em_data silL_eq 		= get_em_data(		EM_database, 
    +    em_data silL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"silL", 
         										"equilibrium"	);
         
         em_data woL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"woL", 
         										"equilibrium"	);
         
         em_data foL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"foL", 
         										"equilibrium"	);
         
         em_data faL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"faL", 
         										"equilibrium"	);
         
         em_data abL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"abL", 
         										"equilibrium"	);
         
    -    em_data hemL_eq 		= get_em_data(		EM_database, 
    +    em_data hemL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"hemL", 
         										"equilibrium"	);
         
    -    em_data eskL_eq 		= get_em_data(		EM_database, 
    +    em_data eskL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"eskL", 
         										"equilibrium"	);
         
         em_data ruL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"ruL", 
         										"equilibrium"	);
         
    -    em_data kspL_eq 		= get_em_data(		EM_database, 
    +    em_data kspL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"kspL", 
         										"equilibrium"	);
         
         em_data H2O_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"H2O", 
         										"equilibrium"	);
         
    -    SS_ref_db.gbase[0] 		= -0.071*z_b.P + 4*qL_eq.gb + 2.65;
    -    SS_ref_db.gbase[1] 		= -0.386*z_b.P + silL_eq.gb + 6.29;
    -    SS_ref_db.gbase[2] 		= -0.161*z_b.P + woL_eq.gb - 0.2;
    -    SS_ref_db.gbase[3] 		= -0.125*z_b.P + 2*foL_eq.gb + 7.56;
    -    SS_ref_db.gbase[4] 		= -0.103*z_b.P + 2*faL_eq.gb + 15.54;
    -    SS_ref_db.gbase[5] 		= -0.385*z_b.P + abL_eq.gb - qL_eq.gb + 10.59;
    -    SS_ref_db.gbase[6] 		= -0.077*z_b.P + hemL_eq.gb/2 + 4.05;
    -    SS_ref_db.gbase[7] 		= 0.245*z_b.P + eskL_eq.gb/2 + 24.75;
    -    SS_ref_db.gbase[8] 		= -0.484*z_b.P + ruL_eq.gb + 5.69;
    -    SS_ref_db.gbase[9] 		= -0.345*z_b.P + kspL_eq.gb - qL_eq.gb + 12.21;
    +    SS_ref_db.gbase[0] 		= -0.051*SS_ref_db.P + 4.0*qL_eq.gb + 2.1;
    +    SS_ref_db.gbase[1] 		= -0.313*SS_ref_db.P + silL_eq.gb + 6.72;
    +    SS_ref_db.gbase[2] 		= -0.12*SS_ref_db.P + woL_eq.gb + 0.22;
    +    SS_ref_db.gbase[3] 		= -0.136*SS_ref_db.P + 2.0*foL_eq.gb + 8.59;
    +    SS_ref_db.gbase[4] 		= -0.052*SS_ref_db.P + 2.0*faL_eq.gb + 13.56;
    +    SS_ref_db.gbase[5] 		= -0.099*SS_ref_db.P + abL_eq.gb - qL_eq.gb + 12.32;
    +    SS_ref_db.gbase[6] 		= -0.077*SS_ref_db.P + 0.5*hemL_eq.gb + 4.05;
    +    SS_ref_db.gbase[7] 		=  0.245*SS_ref_db.P + 0.5*eskL_eq.gb + 24.75;
    +    SS_ref_db.gbase[8] 		= -0.489*SS_ref_db.P + ruL_eq.gb + 5.6;
    +    SS_ref_db.gbase[9] 		= -0.227*SS_ref_db.P + kspL_eq.gb - qL_eq.gb + 12.88;
         SS_ref_db.gbase[10] 		= H2O_eq.gb;
         
    -    SS_ref_db.ElShearMod[0] 	= 4.*qL_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[0] 	= 4.0*qL_eq.ElShearMod;
         SS_ref_db.ElShearMod[1] 	= silL_eq.ElShearMod;
         SS_ref_db.ElShearMod[2] 	= woL_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[3] 	= 2.*foL_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[4] 	= 2.*faL_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[3] 	= 2.0*foL_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[4] 	= 2.0*faL_eq.ElShearMod;
         SS_ref_db.ElShearMod[5] 	= abL_eq.ElShearMod - qL_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[6] 	= hemL_eq.ElShearMod/2.;
    -    SS_ref_db.ElShearMod[7] 	= eskL_eq.ElShearMod/2.;
    +    SS_ref_db.ElShearMod[6] 	= 0.5*hemL_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[7] 	= 0.5*eskL_eq.ElShearMod;
         SS_ref_db.ElShearMod[8] 	= ruL_eq.ElShearMod;
         SS_ref_db.ElShearMod[9] 	= kspL_eq.ElShearMod - qL_eq.ElShearMod;
         SS_ref_db.ElShearMod[10] 	= H2O_eq.ElShearMod;
         
         for (i = 0; i < len_ox; i++){
    -        SS_ref_db.Comp[0][i] 	= 4.*qL_eq.C[i];
    +        SS_ref_db.Comp[0][i] 	= 4.0*qL_eq.C[i];
             SS_ref_db.Comp[1][i] 	= silL_eq.C[i];
             SS_ref_db.Comp[2][i] 	= woL_eq.C[i];
    -        SS_ref_db.Comp[3][i] 	= 2.*foL_eq.C[i];
    -        SS_ref_db.Comp[4][i] 	= 2.*faL_eq.C[i];
    +        SS_ref_db.Comp[3][i] 	= 2.0*foL_eq.C[i];
    +        SS_ref_db.Comp[4][i] 	= 2.0*faL_eq.C[i];
             SS_ref_db.Comp[5][i] 	= abL_eq.C[i] - qL_eq.C[i];
    -        SS_ref_db.Comp[6][i] 	= hemL_eq.C[i]/2.;
    -        SS_ref_db.Comp[7][i] 	= eskL_eq.C[i]/2.;
    +        SS_ref_db.Comp[6][i] 	= 0.5*hemL_eq.C[i];
    +        SS_ref_db.Comp[7][i] 	= 0.5*eskL_eq.C[i];
             SS_ref_db.Comp[8][i] 	= ruL_eq.C[i];
             SS_ref_db.Comp[9][i] 	= kspL_eq.C[i] - qL_eq.C[i];
             SS_ref_db.Comp[10][i] 	= H2O_eq.C[i];
    @@ -7102,8 +3002,8 @@ 

    Source code for gss_function.c

         SS_ref_db.gbase[1] 		= alm_eq.gb;
         SS_ref_db.gbase[2] 		= gr_eq.gb;
         SS_ref_db.gbase[3] 		= andr_eq.gb;
    -    SS_ref_db.gbase[4] 		= knor_eq.gb;
    -    SS_ref_db.gbase[5] 		= -0.0173*SS_ref_db.T - 0.5*cor_eq.gb + 0.5*per_eq.gb + py_eq.gb + 0.5*ru_eq.gb + 53.5;
    +    SS_ref_db.gbase[4] 		= knor_eq.gb + 18.2;
    +    SS_ref_db.gbase[5] 		= -0.0173*SS_ref_db.T - 0.5*cor_eq.gb + 0.5*per_eq.gb + py_eq.gb + 0.5*ru_eq.gb + 46.7;
         
         SS_ref_db.ElShearMod[0] 	= py_eq.ElShearMod;
         SS_ref_db.ElShearMod[1] 	= alm_eq.ElShearMod;
    @@ -7130,7 +3030,7 @@ 

    Source code for gss_function.c

         SS_ref_db.bounds_ref[2][0] = 0.0+eps;  SS_ref_db.bounds_ref[2][1] = 1.0-eps;
         SS_ref_db.bounds_ref[3][0] = 0.0+eps;  SS_ref_db.bounds_ref[3][1] = 1.0-eps;
         SS_ref_db.bounds_ref[4][0] = 0.0+eps;  SS_ref_db.bounds_ref[4][1] = 1.0-eps;
    -
    +    
     	if (z_b.bulk_rock[9] == 0.){ 					
     		SS_ref_db.z_em[4]          = 0.0;
             SS_ref_db.d_em[4]          = 1.0;
    @@ -7397,81 +3297,52 @@ 

    Source code for gss_function.c

         int i, j;
         int n_em = SS_ref_db.n_em;
         
    -    char   *EM_tmp[] 		= {"oilm","dilm","hm","ogk","dgk"};
    +    char   *EM_tmp[] 		= {"oilm","dilm","dhem"};
         for (int i = 0; i < SS_ref_db.n_em; i++){
             strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);
         };
         
    -    SS_ref_db.W[0] = 0.13*SS_ref_db.P + 7.05;
    -    SS_ref_db.W[1] = 14.30;
    -    SS_ref_db.W[2] = -7.60;
    -    SS_ref_db.W[3] = 0.60;
    -    SS_ref_db.W[4] = 7.25 - 0.13*SS_ref_db.P;
    -    SS_ref_db.W[5] = -5.50;
    -    SS_ref_db.W[6] = -2.20;
    -    SS_ref_db.W[7] = 12.50;
    -    SS_ref_db.W[8] = 2.70;
    -    SS_ref_db.W[9] = 8.30;
    +    SS_ref_db.W[0] = 7.05;
    +    SS_ref_db.W[1] = 14.3;
    +    SS_ref_db.W[2] = 7.25;
         
         
         em_data ilm_or 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"ilm", 
         										"ordered"	);
         
         em_data ilm_di 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"ilm", 
         										"disordered"	);
         
         em_data hem_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"hem", 
         										"equilibrium"	);
         
    -    em_data geik_or 		= get_em_data(	EM_database, 
    -    										len_ox,
    -    										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    -    										"geik", 
    -    										"ordered"	);
    -    
    -    em_data geik_di 		= get_em_data(	EM_database, 
    -    										len_ox,
    -    										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    -    										"geik", 
    -    										"disordered"	);
    -    
         SS_ref_db.gbase[0] 		= ilm_or.gb;
         SS_ref_db.gbase[1] 		= ilm_di.gb;
         SS_ref_db.gbase[2] 		= hem_eq.gb;
    -    SS_ref_db.gbase[3] 		= geik_or.gb;
    -    SS_ref_db.gbase[4] 		= geik_di.gb;
         
         SS_ref_db.ElShearMod[0] 	= ilm_or.ElShearMod;
         SS_ref_db.ElShearMod[1] 	= ilm_di.ElShearMod;
         SS_ref_db.ElShearMod[2] 	= hem_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[3] 	= geik_or.ElShearMod;
    -    SS_ref_db.ElShearMod[4] 	= geik_di.ElShearMod;
         
         for (i = 0; i < len_ox; i++){
             SS_ref_db.Comp[0][i] 	= ilm_or.C[i];
             SS_ref_db.Comp[1][i] 	= ilm_di.C[i];
             SS_ref_db.Comp[2][i] 	= hem_eq.C[i];
    -        SS_ref_db.Comp[3][i] 	= geik_or.C[i];
    -        SS_ref_db.Comp[4][i] 	= geik_di.C[i];
         }
         
         for (i = 0; i < n_em; i++){
    @@ -7479,10 +3350,7 @@ 

    Source code for gss_function.c

         };
         
         SS_ref_db.bounds_ref[0][0] = 0.0+eps;  SS_ref_db.bounds_ref[0][1] = 1.0-eps;
    -    SS_ref_db.bounds_ref[1][0] = 0.0+eps;  SS_ref_db.bounds_ref[1][1] = 1.0-eps;
    -    SS_ref_db.bounds_ref[2][0] = -1.0+eps;  SS_ref_db.bounds_ref[2][1] = 1.0-eps;
    -    SS_ref_db.bounds_ref[3][0] = -1.0+eps;  SS_ref_db.bounds_ref[3][1] = 1.0-eps;
    -
    +    SS_ref_db.bounds_ref[1][0] = -0.99+eps;  SS_ref_db.bounds_ref[1][1] = 0.99-eps;
     
     	if (z_b.bulk_rock[8] == 0.){ 					
     		SS_ref_db.z_em[2]          = 0.0;
    @@ -7490,8 +3358,6 @@ 

    Source code for gss_function.c

     		SS_ref_db.bounds_ref[0][0] = 1.0; 
     		SS_ref_db.bounds_ref[0][1] = 1.0;	
     	}
    -    
    -
         return SS_ref_db;
     }
    [docs]/** @@ -7502,77 +3368,77 @@

    Source code for gss_function.c

         int i, j;
         int n_em = SS_ref_db.n_em;
         
    -    char   *EM_tmp[] 		= {"q4L","slL","wo1L","fo2L","fa2L","jdL","hmL","ekL","tiL","kjL","ctL","wat1L"};
    +    char   *EM_tmp[] 		= {"q4L","sl1L","wo1L","fo2L","fa2L","jdL","hmL","ekL","tiL","kjL","ctL","h2o1L"};
         for (int i = 0; i < SS_ref_db.n_em; i++){
             strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);
         };
         
    -    SS_ref_db.W[0] = 9.2 - 0.08*SS_ref_db.P;
    +    SS_ref_db.W[0] = 9.5 - 0.1*SS_ref_db.P;
         SS_ref_db.W[1] = -10.3;
    -    SS_ref_db.W[2] = -4.31*SS_ref_db.P - 47.6;
    -    SS_ref_db.W[3] = -0.53*SS_ref_db.P - 13.1;
    -    SS_ref_db.W[4] = -0.11*SS_ref_db.P - 15.5;
    +    SS_ref_db.W[2] = -3.12*SS_ref_db.P - 26.5;
    +    SS_ref_db.W[3] = -0.55*SS_ref_db.P - 12.0;
    +    SS_ref_db.W[4] = -0.13*SS_ref_db.P - 15.1;
         SS_ref_db.W[5] = 20.0;
    -    SS_ref_db.W[6] = 0.0;
    -    SS_ref_db.W[7] = 24.1;
    -    SS_ref_db.W[8] = -0.05*SS_ref_db.P - 20.1;
    -    SS_ref_db.W[9] = 0.03*SS_ref_db.P - 14.2;
    -    SS_ref_db.W[10] = 18.7 - 0.71*SS_ref_db.P;
    -    SS_ref_db.W[11] = 0.83*SS_ref_db.P - 28.5;
    -    SS_ref_db.W[12] = 0.1*SS_ref_db.P + 1.2;
    +    SS_ref_db.W[6] = 0;
    +    SS_ref_db.W[7] = 24.6;
    +    SS_ref_db.W[8] = -0.05*SS_ref_db.P - 17.8;
    +    SS_ref_db.W[9] = -14.6;
    +    SS_ref_db.W[10] = 17.8 - 0.61*SS_ref_db.P;
    +    SS_ref_db.W[11] = 0.85*SS_ref_db.P - 26.5;
    +    SS_ref_db.W[12] = 2.2;
         SS_ref_db.W[13] = 2.5;
    -    SS_ref_db.W[14] = 0.04*SS_ref_db.P + 18.8;
    +    SS_ref_db.W[14] = 16.8;
         SS_ref_db.W[15] = -5.0;
    -    SS_ref_db.W[16] = 0.0;
    -    SS_ref_db.W[17] = 16.2 - 0.04*SS_ref_db.P;
    -    SS_ref_db.W[18] = 0.1*SS_ref_db.P + 6.9;
    -    SS_ref_db.W[19] = 3.7;
    -    SS_ref_db.W[20] = 24.3 - 0.94*SS_ref_db.P;
    -    SS_ref_db.W[21] = 0.07*SS_ref_db.P + 25.9;
    -    SS_ref_db.W[22] = 13.9;
    -    SS_ref_db.W[23] = 0.1 - 0.03*SS_ref_db.P;
    -    SS_ref_db.W[24] = 0.0;
    -    SS_ref_db.W[25] = 0.0;
    -    SS_ref_db.W[26] = 17.9;
    -    SS_ref_db.W[27] = 0.1*SS_ref_db.P - 0.5;
    -    SS_ref_db.W[28] = 9.6 - 0.04*SS_ref_db.P;
    -    SS_ref_db.W[29] = 53.2 - 1.1*SS_ref_db.P;
    -    SS_ref_db.W[30] = 0.03*SS_ref_db.P + 17.9;
    -    SS_ref_db.W[31] = 0.07*SS_ref_db.P + 0.1;
    -    SS_ref_db.W[32] = 0.0;
    -    SS_ref_db.W[33] = 0.0;
    -    SS_ref_db.W[34] = 9.0;
    -    SS_ref_db.W[35] = 0.07*SS_ref_db.P + 3.8;
    -    SS_ref_db.W[36] = -7.6;
    -    SS_ref_db.W[37] = 21.0 - 1.67*SS_ref_db.P;
    -    SS_ref_db.W[38] = 8.3 - 0.04*SS_ref_db.P;
    +    SS_ref_db.W[16] = 0;
    +    SS_ref_db.W[17] = 15.2 - 0.04*SS_ref_db.P;
    +    SS_ref_db.W[18] = 7.0;
    +    SS_ref_db.W[19] = 4.0;
    +    SS_ref_db.W[20] = 23.7 - 0.94*SS_ref_db.P;
    +    SS_ref_db.W[21] = 0.11*SS_ref_db.P + 25.5;
    +    SS_ref_db.W[22] = 14.0;
    +    SS_ref_db.W[23] = -1.2;
    +    SS_ref_db.W[24] = 0;
    +    SS_ref_db.W[25] = 0;
    +    SS_ref_db.W[26] = 18.0;
    +    SS_ref_db.W[27] = -1.1;
    +    SS_ref_db.W[28] = 9.5;
    +    SS_ref_db.W[29] = 40.3 - 0.86*SS_ref_db.P;
    +    SS_ref_db.W[30] = 18.0;
    +    SS_ref_db.W[31] = 1.5;
    +    SS_ref_db.W[32] = 0;
    +    SS_ref_db.W[33] = 0;
    +    SS_ref_db.W[34] = 7.5;
    +    SS_ref_db.W[35] = 3.0;
    +    SS_ref_db.W[36] = -5.6;
    +    SS_ref_db.W[37] = 9.4 - 1.58*SS_ref_db.P;
    +    SS_ref_db.W[38] = 7.5 - 0.05*SS_ref_db.P;
         SS_ref_db.W[39] = -30.0;
    -    SS_ref_db.W[40] = 0.0;
    -    SS_ref_db.W[41] = -4.1;
    -    SS_ref_db.W[42] = 0.1*SS_ref_db.P + 9.4;
    -    SS_ref_db.W[43] = -6.1;
    -    SS_ref_db.W[44] = 20.9 - 1.6*SS_ref_db.P;
    -    SS_ref_db.W[45] = 0.01*SS_ref_db.P + 9.8;
    -    SS_ref_db.W[46] = 0.0;
    -    SS_ref_db.W[47] = 0.14*SS_ref_db.P + 15.4;
    -    SS_ref_db.W[48] = 0.1*SS_ref_db.P - 4.7;
    -    SS_ref_db.W[49] = 6.8;
    -    SS_ref_db.W[50] = -0.06*SS_ref_db.P - 10.1;
    -    SS_ref_db.W[51] = 0.0;
    -    SS_ref_db.W[52] = 0.0;
    -    SS_ref_db.W[53] = 0.1*SS_ref_db.P + 8.9;
    -    SS_ref_db.W[54] = 0.0;
    -    SS_ref_db.W[55] = 57.4 - 0.66*SS_ref_db.P;
    -    SS_ref_db.W[56] = 0.0;
    -    SS_ref_db.W[57] = 0.0;
    -    SS_ref_db.W[58] = 0.0;
    +    SS_ref_db.W[40] = 0;
    +    SS_ref_db.W[41] = 6.7;
    +    SS_ref_db.W[42] = 10.0;
    +    SS_ref_db.W[43] = -6.5;
    +    SS_ref_db.W[44] = 9.2 - 1.58*SS_ref_db.P;
    +    SS_ref_db.W[45] = 10.0;
    +    SS_ref_db.W[46] = 0;
    +    SS_ref_db.W[47] = 0.14*SS_ref_db.P + 16.5;
    +    SS_ref_db.W[48] = -5.9;
    +    SS_ref_db.W[49] = 7.6;
    +    SS_ref_db.W[50] = -0.06*SS_ref_db.P - 8.3;
    +    SS_ref_db.W[51] = 0;
    +    SS_ref_db.W[52] = 0;
    +    SS_ref_db.W[53] = 10.0;
    +    SS_ref_db.W[54] = 0;
    +    SS_ref_db.W[55] = 60.0 - 0.66*SS_ref_db.P;
    +    SS_ref_db.W[56] = 0;
    +    SS_ref_db.W[57] = 0;
    +    SS_ref_db.W[58] = 0;
         SS_ref_db.W[59] = 30.0 - 0.66*SS_ref_db.P;
    -    SS_ref_db.W[60] = 0.04*SS_ref_db.P + 9.6;
    -    SS_ref_db.W[61] = 0.0;
    -    SS_ref_db.W[62] = 29.2 - 0.6*SS_ref_db.P;
    -    SS_ref_db.W[63] = -5.4;
    -    SS_ref_db.W[64] = 0.06*SS_ref_db.P + 2.0;
    -    SS_ref_db.W[65] = 8.9 - 0.03*SS_ref_db.P;
    +    SS_ref_db.W[60] = 9.0;
    +    SS_ref_db.W[61] = 0;
    +    SS_ref_db.W[62] = 30.0 - 0.6*SS_ref_db.P;
    +    SS_ref_db.W[63] = -5.6;
    +    SS_ref_db.W[64] = 0.22*SS_ref_db.P - 0.1;
    +    SS_ref_db.W[65] = 0.05*SS_ref_db.P + 17.3;
         
         SS_ref_db.v[0] = 100.0;
         SS_ref_db.v[1] = 120.0;
    @@ -7585,109 +3451,109 @@ 

    Source code for gss_function.c

         SS_ref_db.v[8] = 100.0;
         SS_ref_db.v[9] = 100.0;
         SS_ref_db.v[10] = 100.0;
    -    SS_ref_db.v[11] = 65.0;
    +    SS_ref_db.v[11] = 100.0;
         
         
         em_data qL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"qL", 
         										"equilibrium"	);
         
    -    em_data silL_eq 		= get_em_data(		EM_database, 
    +    em_data silL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"silL", 
         										"equilibrium"	);
         
         em_data woL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"woL", 
         										"equilibrium"	);
         
         em_data foL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"foL", 
         										"equilibrium"	);
         
         em_data faL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"faL", 
         										"equilibrium"	);
         
         em_data abL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"abL", 
         										"equilibrium"	);
         
    -    em_data hemL_eq 		= get_em_data(		EM_database, 
    +    em_data hemL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"hemL", 
         										"equilibrium"	);
         
    -    em_data eskL_eq 		= get_em_data(		EM_database, 
    +    em_data eskL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"eskL", 
         										"equilibrium"	);
         
         em_data ruL_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"ruL", 
         										"equilibrium"	);
         
    -    em_data kspL_eq 		= get_em_data(		EM_database, 
    +    em_data kspL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"kspL", 
         										"equilibrium"	);
         
    -    em_data h2oL_eq 		= get_em_data(		EM_database, 
    +    em_data h2oL_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"h2oL", 
         										"equilibrium"	);
         
    -    SS_ref_db.gbase[0] 		= -0.033*z_b.P + 4.0*qL_eq.gb + 1.3;
    -    SS_ref_db.gbase[1] 		= -0.332*z_b.P + silL_eq.gb + 6.37;
    -    SS_ref_db.gbase[2] 		= -0.127*z_b.P + woL_eq.gb + 0.62;
    -    SS_ref_db.gbase[3] 		= -0.155*z_b.P + 2.0*foL_eq.gb + 7.72;
    -    SS_ref_db.gbase[4] 		= -0.053*z_b.P + 2.0*faL_eq.gb + 13.86;
    -    SS_ref_db.gbase[5] 		= -0.091*z_b.P + abL_eq.gb - qL_eq.gb + 11.38;
    -    SS_ref_db.gbase[6] 		= -0.039*z_b.P + 0.5*hemL_eq.gb + 3.0;
    -    SS_ref_db.gbase[7] 		= 0.244*z_b.P + 0.5*eskL_eq.gb + 25.17;
    -    SS_ref_db.gbase[8] 		= -0.224*z_b.P + ruL_eq.gb - 6.41;
    -    SS_ref_db.gbase[9] 		= -0.204*z_b.P + kspL_eq.gb - qL_eq.gb + 11.91;
    -    SS_ref_db.gbase[10] 		= 0.051*z_b.P + 0.055*z_b.T - qL_eq.gb + silL_eq.gb + woL_eq.gb - 106.74;
    -    SS_ref_db.gbase[11] 		= 0.00065*z_b.P - 0.0041*z_b.T + h2oL_eq.gb + 3.59;
    +    SS_ref_db.gbase[0] 		= -0.059*SS_ref_db.P + 4.0*qL_eq.gb + 0.22;
    +    SS_ref_db.gbase[1] 		= -0.318*SS_ref_db.P + silL_eq.gb + 6.2;
    +    SS_ref_db.gbase[2] 		= -0.114*SS_ref_db.P + woL_eq.gb - 0.45;
    +    SS_ref_db.gbase[3] 		= -0.131*SS_ref_db.P + 2.0*foL_eq.gb + 8.67;
    +    SS_ref_db.gbase[4] 		= -0.055*SS_ref_db.P + 2.0*faL_eq.gb + 13.7;
    +    SS_ref_db.gbase[5] 		= -0.089*SS_ref_db.P + abL_eq.gb - qL_eq.gb + 12.19;
    +    SS_ref_db.gbase[6] 		= -0.032*SS_ref_db.P + 0.5*hemL_eq.gb + 3.3;
    +    SS_ref_db.gbase[7] 		= 0.245*SS_ref_db.P + 0.5*eskL_eq.gb + 24.85;
    +    SS_ref_db.gbase[8] 		= -0.489*SS_ref_db.P + ruL_eq.gb + 5.58;
    +    SS_ref_db.gbase[9] 		= -0.21*SS_ref_db.P + kspL_eq.gb - qL_eq.gb + 11.98;
    +    SS_ref_db.gbase[10] 		= 0.053*SS_ref_db.P + 0.055*SS_ref_db.T - qL_eq.gb + silL_eq.gb + woL_eq.gb - 108.3;
    +    SS_ref_db.gbase[11] 		= 0.00087*SS_ref_db.P - 0.0039*SS_ref_db.T + h2oL_eq.gb + 3.2;
         
         SS_ref_db.ElShearMod[0] 	= 4.0*qL_eq.ElShearMod;
         SS_ref_db.ElShearMod[1] 	= silL_eq.ElShearMod;
    @@ -7754,143 +3620,6 @@ 

    Source code for gss_function.c

     }
    - -
    [docs]/** - retrieve reference thermodynamic data for muscovite -*/ -SS_ref G_SS_ig_mu_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){ - - int i, j; - int n_em = SS_ref_db.n_em; - - char *EM_tmp[] = {"mu","cel","fcel","pa","mam","fmu"}; - for (int i = 0; i < SS_ref_db.n_em; i++){ - strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); - }; - - SS_ref_db.W[0] = 0.2*SS_ref_db.P; - SS_ref_db.W[1] = 0.2*SS_ref_db.P; - SS_ref_db.W[2] = 0.353*SS_ref_db.P + 0.0034*SS_ref_db.T + 10.12; - SS_ref_db.W[3] = 35.0; - SS_ref_db.W[4] = 0.0; - SS_ref_db.W[5] = 0.0; - SS_ref_db.W[6] = 0.25*SS_ref_db.P + 45.0; - SS_ref_db.W[7] = 50.0; - SS_ref_db.W[8] = 0.0; - SS_ref_db.W[9] = 0.25*SS_ref_db.P + 45.0; - SS_ref_db.W[10] = 50.0; - SS_ref_db.W[11] = 0.0; - SS_ref_db.W[12] = 15.0; - SS_ref_db.W[13] = 30.0; - SS_ref_db.W[14] = 35.0; - - SS_ref_db.v[0] = 0.63; - SS_ref_db.v[1] = 0.63; - SS_ref_db.v[2] = 0.63; - SS_ref_db.v[3] = 0.37; - SS_ref_db.v[4] = 0.63; - SS_ref_db.v[5] = 0.63; - - - em_data mu_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "mu", - "equilibrium" ); - - em_data cel_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "cel", - "equilibrium" ); - - em_data fcel_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "fcel", - "equilibrium" ); - - em_data pa_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "pa", - "equilibrium" ); - - em_data ma_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "ma", - "equilibrium" ); - - em_data gr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "gr", - "equilibrium" ); - - em_data andr_eq = get_em_data( EM_database, - len_ox, - z_b, - SS_ref_db.P, - SS_ref_db.T, - "andr", - "equilibrium" ); - - SS_ref_db.gbase[0] = mu_eq.gb; - SS_ref_db.gbase[1] = cel_eq.gb; - SS_ref_db.gbase[2] = fcel_eq.gb; - SS_ref_db.gbase[3] = pa_eq.gb; - SS_ref_db.gbase[4] = ma_eq.gb + 6.5; - SS_ref_db.gbase[5] = 0.5*andr_eq.gb - 0.5*gr_eq.gb + mu_eq.gb + 25.0; - - SS_ref_db.ElShearMod[0] = mu_eq.ElShearMod; - SS_ref_db.ElShearMod[1] = cel_eq.ElShearMod; - SS_ref_db.ElShearMod[2] = fcel_eq.ElShearMod; - SS_ref_db.ElShearMod[3] = pa_eq.ElShearMod; - SS_ref_db.ElShearMod[4] = ma_eq.ElShearMod; - SS_ref_db.ElShearMod[5] = 0.5*andr_eq.ElShearMod - 0.5*gr_eq.ElShearMod + mu_eq.ElShearMod; - - for (i = 0; i < len_ox; i++){ - SS_ref_db.Comp[0][i] = mu_eq.C[i]; - SS_ref_db.Comp[1][i] = cel_eq.C[i]; - SS_ref_db.Comp[2][i] = fcel_eq.C[i]; - SS_ref_db.Comp[3][i] = pa_eq.C[i]; - SS_ref_db.Comp[4][i] = ma_eq.C[i]; - SS_ref_db.Comp[5][i] = 0.5*andr_eq.C[i] - 0.5*gr_eq.C[i] + mu_eq.C[i]; - } - - for (i = 0; i < n_em; i++){ - SS_ref_db.z_em[i] = 1.0; - }; - - SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; - SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; - SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; - SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; - - /* define box bounds according to bulk-rock */ - if (z_b.bulk_rock[8] == 0.){ - SS_ref_db.z_em[5] = 0.0; - SS_ref_db.bounds_ref[2][0] = eps; - SS_ref_db.bounds_ref[2][1] = eps; - } - - return SS_ref_db; -}
    -
    [docs]/** retrieve reference thermodynamic data for olivine */ @@ -7968,7 +3697,7 @@

    Source code for gss_function.c

       retrieve reference thermodynamic data for orthopyroxene
     */
     SS_ref G_SS_ig_opx_function(SS_ref SS_ref_db, int EM_database, int len_ox, bulk_info z_b, double eps){
    -    
    +  
         int i, j;
         int n_em = SS_ref_db.n_em;
         
    @@ -7977,162 +3706,162 @@ 

    Source code for gss_function.c

             strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);
         };
         
    -    SS_ref_db.W[0] = 7.000;
    -    SS_ref_db.W[1] = 3.500;
    -    SS_ref_db.W[2] = 0.15*SS_ref_db.P + 29.0;
    +    SS_ref_db.W[0] = 7.0;
    +    SS_ref_db.W[1] = 4.0;
    +    SS_ref_db.W[2] = 29.4;
         SS_ref_db.W[3] = 12.5 - 0.04*SS_ref_db.P;
    -    SS_ref_db.W[4] = 8.000;
    -    SS_ref_db.W[5] = 6.000;
    -    SS_ref_db.W[6] = 8.000;
    -    SS_ref_db.W[7] = 35.00;
    -    SS_ref_db.W[8] = 4.500;
    -    SS_ref_db.W[9] = 0.08*SS_ref_db.P + 23.0;
    +    SS_ref_db.W[4] = 8.0;
    +    SS_ref_db.W[5] = 6.0;
    +    SS_ref_db.W[6] = 8.0;
    +    SS_ref_db.W[7] = 35.0;
    +    SS_ref_db.W[8] = 4.0;
    +    SS_ref_db.W[9] = 0.08*SS_ref_db.P + 21.5;
         SS_ref_db.W[10] = 11.0 - 0.15*SS_ref_db.P;
    -    SS_ref_db.W[11] = 10.00;
    -    SS_ref_db.W[12] = 7.000;
    -    SS_ref_db.W[13] = 10.00;
    -    SS_ref_db.W[14] = 35.00;
    -    SS_ref_db.W[15] = 0.08*SS_ref_db.P + 19.0;
    +    SS_ref_db.W[11] = 10.0;
    +    SS_ref_db.W[12] = 7.0;
    +    SS_ref_db.W[13] = 10.0;
    +    SS_ref_db.W[14] = 35.0;
    +    SS_ref_db.W[15] = 0.08*SS_ref_db.P + 18.0;
         SS_ref_db.W[16] = 15.0 - 0.15*SS_ref_db.P;
    -    SS_ref_db.W[17] = 12.00;
    -    SS_ref_db.W[18] = 8.000;
    -    SS_ref_db.W[19] = 12.00;
    -    SS_ref_db.W[20] = 35.00;
    +    SS_ref_db.W[17] = 12.0;
    +    SS_ref_db.W[18] = 8.0;
    +    SS_ref_db.W[19] = 12.0;
    +    SS_ref_db.W[20] = 35.0;
         SS_ref_db.W[21] = 75.5 - 0.84*SS_ref_db.P;
    -    SS_ref_db.W[22] = 20.00;
    -    SS_ref_db.W[23] = 40.00;
    -    SS_ref_db.W[24] = 20.00;
    -    SS_ref_db.W[25] = 35.00;
    -    SS_ref_db.W[26] = 2.000;
    -    SS_ref_db.W[27] = 10.00;
    -    SS_ref_db.W[28] = 2.000;
    -    SS_ref_db.W[29] = 7.000;
    -    SS_ref_db.W[30] = 6.000;
    -    SS_ref_db.W[31] = 2.000;
    -    SS_ref_db.W[32] = -11.00;
    -    SS_ref_db.W[33] = 6.000;
    -    SS_ref_db.W[34] = 20.00;
    -    SS_ref_db.W[35] = -11.00;
    +    SS_ref_db.W[22] = 20.0;
    +    SS_ref_db.W[23] = 40.0;
    +    SS_ref_db.W[24] = 20.0;
    +    SS_ref_db.W[25] = 35.0;
    +    SS_ref_db.W[26] = 2.0;
    +    SS_ref_db.W[27] = 10.0;
    +    SS_ref_db.W[28] = 2.0;
    +    SS_ref_db.W[29] = 7.0;
    +    SS_ref_db.W[30] = 6.0;
    +    SS_ref_db.W[31] = 2.0;
    +    SS_ref_db.W[32] = -11.0;
    +    SS_ref_db.W[33] = 6.0;
    +    SS_ref_db.W[34] = 20.0;
    +    SS_ref_db.W[35] = -11.0;
         
    -    SS_ref_db.v[0] = 1.000;
    -    SS_ref_db.v[1] = 1.000;
    -    SS_ref_db.v[2] = 1.000;
    -    SS_ref_db.v[3] = 1.200;
    -    SS_ref_db.v[4] = 1.000;
    -    SS_ref_db.v[5] = 1.000;
    -    SS_ref_db.v[6] = 1.000;
    -    SS_ref_db.v[7] = 1.000;
    -    SS_ref_db.v[8] = 1.200;
    +    SS_ref_db.v[0] = 1.0;
    +    SS_ref_db.v[1] = 1.0;
    +    SS_ref_db.v[2] = 1.0;
    +    SS_ref_db.v[3] = 1.2;
    +    SS_ref_db.v[4] = 1.0;
    +    SS_ref_db.v[5] = 1.0;
    +    SS_ref_db.v[6] = 1.0;
    +    SS_ref_db.v[7] = 1.0;
    +    SS_ref_db.v[8] = 1.2;
         
         
         em_data en_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"en", 
         										"equilibrium"	);
         
         em_data fs_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"fs", 
         										"equilibrium"	);
         
         em_data di_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"di", 
         										"equilibrium"	);
         
    -    em_data mgts_eq 		= get_em_data(		EM_database, 
    +    em_data mgts_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"mgts", 
         										"equilibrium"	);
         
         em_data kos_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"kos", 
         										"equilibrium"	);
         
         em_data jd_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"jd", 
         										"equilibrium"	);
         
    -    em_data cor_eq 		= get_em_data(		EM_database, 
    +    em_data ru_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    -    										"cor", 
    +											SS_ref_db.P,
    +											SS_ref_db.T,
    +    										"ru", 
         										"equilibrium"	);
         
    -    em_data ru_eq 		= get_em_data(		EM_database, 
    +    em_data cor_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    -    										"ru", 
    +											SS_ref_db.P,
    +											SS_ref_db.T,
    +    										"cor", 
         										"equilibrium"	);
         
         em_data per_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"per", 
         										"equilibrium"	);
         
         em_data acm_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"acm", 
         										"equilibrium"	);
         
         SS_ref_db.gbase[0] 		= en_eq.gb;
         SS_ref_db.gbase[1] 		= fs_eq.gb;
    -    SS_ref_db.gbase[2] 		= en_eq.gb/2. + fs_eq.gb/2. - 6.6;
    -    SS_ref_db.gbase[3] 		= 0.005*z_b.P + di_eq.gb + 2.8;
    +    SS_ref_db.gbase[2] 		= 0.5*en_eq.gb + 0.5*fs_eq.gb - 6.6;
    +    SS_ref_db.gbase[3] 		= 0.005*SS_ref_db.P + di_eq.gb + 2.8;
         SS_ref_db.gbase[4] 		= mgts_eq.gb;
    -    SS_ref_db.gbase[5] 		= 0.02*z_b.P + 0.0155*z_b.T - jd_eq.gb + kos_eq.gb + mgts_eq.gb - 28.64;
    -    SS_ref_db.gbase[6] 		= 0.37*z_b.P - 0.0051*z_b.T - cor_eq.gb/2. + mgts_eq.gb + per_eq.gb/2. + ru_eq.gb/2. - 3.91;
    -    SS_ref_db.gbase[7] 		= -0.089*z_b.P + acm_eq.gb - jd_eq.gb + mgts_eq.gb - 0.07;
    -    SS_ref_db.gbase[8] 		= jd_eq.gb + 18.2;
    +    SS_ref_db.gbase[5] 		= 0.05*SS_ref_db.P + 0.0155*SS_ref_db.T - jd_eq.gb + kos_eq.gb + mgts_eq.gb - 25.9;
    +    SS_ref_db.gbase[6] 		= -0.0061*SS_ref_db.P - 0.0051*SS_ref_db.T - 0.5*cor_eq.gb + 0.5*per_eq.gb + mgts_eq.gb + 0.5*ru_eq.gb - 5.0;
    +    SS_ref_db.gbase[7] 		= -0.089*SS_ref_db.P + acm_eq.gb - jd_eq.gb + mgts_eq.gb + 4.8;
    +    SS_ref_db.gbase[8] 		= jd_eq.gb + 18.8;
         
         SS_ref_db.ElShearMod[0] 	= en_eq.ElShearMod;
         SS_ref_db.ElShearMod[1] 	= fs_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[2] 	= en_eq.ElShearMod/2. + fs_eq.ElShearMod/2.;
    +    SS_ref_db.ElShearMod[2] 	= 0.5*en_eq.ElShearMod + 0.5*fs_eq.ElShearMod;
         SS_ref_db.ElShearMod[3] 	= di_eq.ElShearMod;
         SS_ref_db.ElShearMod[4] 	= mgts_eq.ElShearMod;
         SS_ref_db.ElShearMod[5] 	= -jd_eq.ElShearMod + kos_eq.ElShearMod + mgts_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[6] 	= -cor_eq.ElShearMod/2. + mgts_eq.ElShearMod + per_eq.ElShearMod/2. + ru_eq.ElShearMod/2.;
    +    SS_ref_db.ElShearMod[6] 	= -0.5*cor_eq.ElShearMod + 0.5*per_eq.ElShearMod + mgts_eq.ElShearMod + 0.5*ru_eq.ElShearMod;
         SS_ref_db.ElShearMod[7] 	= acm_eq.ElShearMod - jd_eq.ElShearMod + mgts_eq.ElShearMod;
         SS_ref_db.ElShearMod[8] 	= jd_eq.ElShearMod;
         
         for (i = 0; i < len_ox; i++){
             SS_ref_db.Comp[0][i] 	= en_eq.C[i];
             SS_ref_db.Comp[1][i] 	= fs_eq.C[i];
    -        SS_ref_db.Comp[2][i] 	= en_eq.C[i]/2. + fs_eq.C[i]/2.;
    +        SS_ref_db.Comp[2][i] 	= 0.5*en_eq.C[i] + 0.5*fs_eq.C[i];
             SS_ref_db.Comp[3][i] 	= di_eq.C[i];
             SS_ref_db.Comp[4][i] 	= mgts_eq.C[i];
             SS_ref_db.Comp[5][i] 	= -jd_eq.C[i] + kos_eq.C[i] + mgts_eq.C[i];
    -        SS_ref_db.Comp[6][i] 	= -cor_eq.C[i]/2. + mgts_eq.C[i] + per_eq.C[i]/2. + ru_eq.C[i]/2.;
    +        SS_ref_db.Comp[6][i] 	= -0.5*cor_eq.C[i] + 0.5*per_eq.C[i] + mgts_eq.C[i] + 0.5*ru_eq.C[i];
             SS_ref_db.Comp[7][i] 	= acm_eq.C[i] - jd_eq.C[i] + mgts_eq.C[i];
             SS_ref_db.Comp[8][i] 	= jd_eq.C[i];
         }
    @@ -8149,7 +3878,7 @@ 

    Source code for gss_function.c

         SS_ref_db.bounds_ref[5][0] = 0.0+eps;  SS_ref_db.bounds_ref[5][1] = 1.0-eps;
         SS_ref_db.bounds_ref[6][0] = 0.0+eps;  SS_ref_db.bounds_ref[6][1] = 1.0-eps;
         SS_ref_db.bounds_ref[7][0] = 0.0+eps;  SS_ref_db.bounds_ref[7][1] = 1.0-eps;
    -
    +    
     	if (z_b.bulk_rock[9] == 0.){ 					
     		SS_ref_db.z_em[5]          = 0.0;
             SS_ref_db.d_em[5]          = 1.0;
    @@ -8245,98 +3974,89 @@ 

    Source code for gss_function.c

         int i, j;
         int n_em = SS_ref_db.n_em;
         
    -    char   *EM_tmp[] 		= {"nsp","isp","nhc","ihc","nmt","imt","pcr","usp"};
    +    char   *EM_tmp[] 		= {"nsp","isp","nhc","ihc","nmt","imt","pcr","qndm"};
         for (int i = 0; i < SS_ref_db.n_em; i++){
             strcpy(SS_ref_db.EM_list[i],EM_tmp[i]);
         };
         
    -    SS_ref_db.W[0] = -6.700;
    -    SS_ref_db.W[1] = 3.600;
    -    SS_ref_db.W[2] = -9.800;
    -    SS_ref_db.W[3] = 43.20;
    -    SS_ref_db.W[4] = 49.50;
    -    SS_ref_db.W[5] = -0.08*SS_ref_db.P - 38.4;
    -    SS_ref_db.W[6] = 40.00;
    -    SS_ref_db.W[7] = 2.700;
    -    SS_ref_db.W[8] = -3.500;
    -    SS_ref_db.W[9] = 36.80;
    -    SS_ref_db.W[10] = 20.70;
    -    SS_ref_db.W[11] = -0.08*SS_ref_db.P - 21.6;
    -    SS_ref_db.W[12] = 38.20;
    -    SS_ref_db.W[13] = -6.000;
    -    SS_ref_db.W[14] = 17.50;
    -    SS_ref_db.W[15] = 51.60;
    -    SS_ref_db.W[16] = -53.80;
    -    SS_ref_db.W[17] = 25.70;
    -    SS_ref_db.W[18] = -4.100;
    -    SS_ref_db.W[19] = 10.00;
    -    SS_ref_db.W[20] = -38.80;
    -    SS_ref_db.W[21] = 21.00;
    -    SS_ref_db.W[22] = 18.10;
    -    SS_ref_db.W[23] = 12.10;
    -    SS_ref_db.W[24] = 5.200;
    -    SS_ref_db.W[25] = -8.700;
    -    SS_ref_db.W[26] = 21.50;
    -    SS_ref_db.W[27] = 15.00;
    -    
    -    SS_ref_db.v[0] = 1.000;
    -    SS_ref_db.v[1] = 1.000;
    -    SS_ref_db.v[2] = 1.000;
    -    SS_ref_db.v[3] = 1.000;
    -    SS_ref_db.v[4] = 1.000;
    -    SS_ref_db.v[5] = 1.000;
    -    SS_ref_db.v[6] = 1.000;
    -    SS_ref_db.v[7] = 0.9000;
    +    SS_ref_db.W[0] = -8.2;
    +    SS_ref_db.W[1] = 3.5;
    +    SS_ref_db.W[2] = -13.0;
    +    SS_ref_db.W[3] = 43.2;
    +    SS_ref_db.W[4] = 49.1;
    +    SS_ref_db.W[5] = -5.0;
    +    SS_ref_db.W[6] = 22.5;
    +    SS_ref_db.W[7] = 4.4;
    +    SS_ref_db.W[8] = -6.0;
    +    SS_ref_db.W[9] = 36.8;
    +    SS_ref_db.W[10] = 20.0;
    +    SS_ref_db.W[11] = 14.0;
    +    SS_ref_db.W[12] = 21.5;
    +    SS_ref_db.W[13] = -8.2;
    +    SS_ref_db.W[14] = 18.1;
    +    SS_ref_db.W[15] = 49.0;
    +    SS_ref_db.W[16] = -19.0;
    +    SS_ref_db.W[17] = 35.1;
    +    SS_ref_db.W[18] = -4.0;
    +    SS_ref_db.W[19] = 7.6;
    +    SS_ref_db.W[20] = -11.0;
    +    SS_ref_db.W[21] = 9.0;
    +    SS_ref_db.W[22] = 18.1;
    +    SS_ref_db.W[23] = 11.9;
    +    SS_ref_db.W[24] = 62.2;
    +    SS_ref_db.W[25] = -6.4;
    +    SS_ref_db.W[26] = 24.3;
    +    SS_ref_db.W[27] = 60.0;
         
         
         em_data sp_or 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"sp", 
         										"ordered"	);
         
    -    em_data herc_or 		= get_em_data(		EM_database, 
    +    em_data herc_or 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"herc", 
         										"ordered"	);
         
         em_data mt_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"mt", 
         										"equilibrium"	);
         
    -    em_data picr_eq 		= get_em_data(		EM_database, 
    +    em_data picr_eq 	= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    +											SS_ref_db.P,
    +											SS_ref_db.T,
         										"picr", 
         										"equilibrium"	);
         
    -    em_data usp_eq 		= get_em_data(		EM_database, 
    +    em_data qnd_eq 		= get_em_data(		EM_database, 
         										len_ox,
         										z_b,
    -    										SS_ref_db.P,
    -    										SS_ref_db.T,
    -    										"usp", 
    +											SS_ref_db.P,
    +											SS_ref_db.T,
    +    										"qnd", 
         										"equilibrium"	);
         
         SS_ref_db.gbase[0] 		= sp_or.gb;
    -    SS_ref_db.gbase[1] 		= -0.005763*z_b.T + sp_or.gb + 23.5;
    +    SS_ref_db.gbase[1] 		= -0.005763*SS_ref_db.T + sp_or.gb + 23.6;
         SS_ref_db.gbase[2] 		= herc_or.gb;
    -    SS_ref_db.gbase[3] 		= -0.005763*z_b.T + herc_or.gb + 23.6;
    -    SS_ref_db.gbase[4] 		= 0.005763*z_b.T + mt_eq.gb;
    +    SS_ref_db.gbase[3] 		= -0.005763*SS_ref_db.T + herc_or.gb + 23.6;
    +    SS_ref_db.gbase[4] 		= 0.005763*SS_ref_db.T + mt_eq.gb;
         SS_ref_db.gbase[5] 		= mt_eq.gb + 0.3;
         SS_ref_db.gbase[6] 		= picr_eq.gb;
    -    SS_ref_db.gbase[7] 		= usp_eq.gb;
    +    SS_ref_db.gbase[7] 		= qnd_eq.gb - 30.0;
         
         SS_ref_db.ElShearMod[0] 	= sp_or.ElShearMod;
         SS_ref_db.ElShearMod[1] 	= sp_or.ElShearMod;
    @@ -8345,7 +4065,7 @@ 

    Source code for gss_function.c

         SS_ref_db.ElShearMod[4] 	= mt_eq.ElShearMod;
         SS_ref_db.ElShearMod[5] 	= mt_eq.ElShearMod;
         SS_ref_db.ElShearMod[6] 	= picr_eq.ElShearMod;
    -    SS_ref_db.ElShearMod[7] 	= usp_eq.ElShearMod;
    +    SS_ref_db.ElShearMod[7] 	= qnd_eq.ElShearMod;
         
         for (i = 0; i < len_ox; i++){
             SS_ref_db.Comp[0][i] 	= sp_or.C[i];
    @@ -8355,7 +4075,7 @@ 

    Source code for gss_function.c

             SS_ref_db.Comp[4][i] 	= mt_eq.C[i];
             SS_ref_db.Comp[5][i] 	= mt_eq.C[i];
             SS_ref_db.Comp[6][i] 	= picr_eq.C[i];
    -        SS_ref_db.Comp[7][i] 	= usp_eq.C[i];
    +        SS_ref_db.Comp[7][i] 	= qnd_eq.C[i];
         }
         
         for (i = 0; i < n_em; i++){
    @@ -8369,7 +4089,7 @@ 

    Source code for gss_function.c

         SS_ref_db.bounds_ref[4][0] = -1.0+eps;  SS_ref_db.bounds_ref[4][1] = 1.0-eps;
         SS_ref_db.bounds_ref[5][0] = -1.0+eps;  SS_ref_db.bounds_ref[5][1] = 1.0-eps;
         SS_ref_db.bounds_ref[6][0] = -1.0+eps;  SS_ref_db.bounds_ref[6][1] = 1.0-eps;
    -
    +    
     	if (z_b.bulk_rock[9] == 0.){ 
     		SS_ref_db.z_em[6]          = 0.0;
     		SS_ref_db.d_em[6]          = 1.0;
    @@ -9330,149 +5050,6 @@ 

    Source code for gss_function.c

     					   
     	SS_ref_db.ss_flags[0]  = 1;
     
    -	/* Associate the right solid-solution data */
    -	for (int FD = 0; FD < gv.n_Diff; FD++){				/* cycle twice in order to get gb_P_eps to calculate densities later on */
    -		
    -		if (FD == 8 || FD == 9){				// dG/dP0 to get Volume at P = 1bar
    -			SS_ref_db.P = 1.+ gv.gb_P_eps*gv.pdev[0][FD];
    -			SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD];
    -		}
    -		else{
    -			SS_ref_db.P = P + gv.gb_P_eps*gv.pdev[0][FD];
    -			SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD];
    -		}
    -
    -		if (strcmp( name, "bi") == 0 ){
    -			// if no H2O, deactivate
    -			if (z_b.bulk_rock[gv.H2O_id] == 0.){
    -				SS_ref_db.ss_flags[0]  = 0;
    -			}
    -			SS_ref_db  = G_SS_ig_bi_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    -		else if (strcmp( name, "cd") == 0){
    -			// if no H2O, deactivate
    -			if (z_b.bulk_rock[gv.H2O_id] == 0.){
    -				SS_ref_db.ss_flags[0]  = 0;
    -			}
    -			SS_ref_db  = G_SS_ig_cd_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    -		else if (strcmp( name, "cpx") == 0){
    -			SS_ref_db  = G_SS_ig_cpx_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}	
    -		else if (strcmp( name, "ep") == 0){
    -			// if no h2O, deactivate
    -			if (z_b.bulk_rock[gv.H2O_id] == 0.){
    -				SS_ref_db.ss_flags[0]  = 0;
    -			}
    -			SS_ref_db  = G_SS_ig_ep_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    -		else if (strcmp( name, "fl") == 0){
    -			// if no H2O, deactivate
    -			if (z_b.bulk_rock[gv.H2O_id] == 0.){
    -				SS_ref_db.ss_flags[0]  = 0;
    -			}
    -			SS_ref_db  = G_SS_ig_fl_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}		
    -		else if (strcmp( name, "g") == 0){
    -			SS_ref_db  = G_SS_ig_g_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);		}
    -		else if (strcmp( name, "hb") == 0){
    -			// if no H2O, deactivate
    -			if (z_b.bulk_rock[gv.H2O_id] == 0.){
    -				SS_ref_db.ss_flags[0]  = 0;
    -			}
    -			SS_ref_db  = G_SS_ig_hb_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}	
    -		else if (strcmp( name, "ilm") == 0){
    -			// if no TiO2, deactivate
    -			if (z_b.bulk_rock[7] == 0.){
    -				SS_ref_db.ss_flags[0]  = 0;
    -			}
    -			SS_ref_db  = G_SS_ig_ilm_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    -		else if (strcmp( name, "liq") == 0){
    -			/* turn of liquid when T < 600°C) */
    -			if ( T < gv.min_melt_T){
    -				SS_ref_db.ss_flags[0]  = 0;
    -			}
    -			SS_ref_db = G_SS_ig_liq_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    -		else if (strcmp( name, "mu") == 0){
    -			// if no H2O, deactivate
    -			if (z_b.bulk_rock[gv.H2O_id] == 0.){
    -				SS_ref_db.ss_flags[0]  = 0;
    -			}
    -			SS_ref_db  = G_SS_ig_mu_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}	
    -		else if (strcmp( name, "ol") == 0){
    -			SS_ref_db  = G_SS_ig_ol_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    -		else if (strcmp( name, "opx") == 0){
    -			SS_ref_db  = G_SS_ig_opx_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    -		else if (strcmp( name, "pl4T") == 0){
    -			SS_ref_db  = G_SS_ig_pl4T_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}	
    -		else if (strcmp( name, "spn") == 0){
    -			SS_ref_db  = G_SS_ig_spn_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    -		else{
    -			printf("\nsolid solution '%s' is not in the database\n",name);	}	
    -		
    -		for (int j = 0; j < SS_ref_db.n_em; j++){
    -			SS_ref_db.mu_array[FD][j] = SS_ref_db.gbase[j];
    -			// printf(" %+10.10f",SS_ref_db.gbase[j]);
    -		}
    -		// printf("\n");
    -	}
    -
    -	for (int j = 0; j < SS_ref_db.n_xeos; j++){
    -		SS_ref_db.bounds[j][0] = SS_ref_db.bounds_ref[j][0];
    -		SS_ref_db.bounds[j][1] = SS_ref_db.bounds_ref[j][1];
    -	}
    -
    -	/* Calculate the number of atoms in the bulk-rock composition */
    -	double fbc     = 0.0;
    -	for (int i = 0; i < gv.len_ox; i++){
    -		fbc += z_b.bulk_rock[i]*z_b.apo[i];
    -	}
    -
    -	/* get the numer of atoms per endmember, needed to update normalization factor for liquid */
    -	for (int i = 0; i < SS_ref_db.n_em; i++){
    -		SS_ref_db.ape[i] = 0.0;
    -		for (int j = 0; j < gv.len_ox; j++){
    -			SS_ref_db.ape[i] += SS_ref_db.Comp[i][j]*z_b.apo[j];
    -		}
    -	}
    -	
    -	SS_ref_db.fbc = z_b.fbc;	
    -	
    -	if (gv.verbose == 1){
    -		printf(" %4s:",name);
    -
    -		/* display Gibbs free energy of reference? */
    -		for (int j = 0; j < SS_ref_db.n_em; j++){
    -			printf(" %+12.5f",SS_ref_db.gbase[j]);
    -		}
    -		printf("\n");
    -
    -		if (1 == 1){
    -			/* display molar composition */
    -            printf("\n S   A   C   M   F   K   N   T   O   Cr  H\n");
    -			for (int i = 0; i < SS_ref_db.n_em; i++){
    -				for (int j = 0; j < gv.len_ox; j++){
    -					printf(" %.1f",SS_ref_db.Comp[i][j]);
    -				}
    -				printf("\n");
    -			}
    -			printf("\n");
    -		}
    -	}
    -
    -	return SS_ref_db;
    -};
    - -
    [docs]/** - checks if it can satisfy the mass constraint -*/ -SS_ref G_SS_igd_EM_function( global_variable gv, - SS_ref SS_ref_db, - int EM_database, - bulk_info z_b, - char *name ){ - - double eps = gv.bnd_val; - double P = SS_ref_db.P; - double T = SS_ref_db.T; - - SS_ref_db.ss_flags[0] = 1; - /* Associate the right solid-solution data */ for (int FD = 0; FD < gv.n_Diff; FD++){ /* cycle twice in order to get gb_P_eps to calculate densities later on */ if (FD == 8 || FD == 9){ // dG/dP0 to get Volume at P = 1bar @@ -9484,50 +5061,52 @@

    Source code for gss_function.c

                 SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD];
             }
             if (strcmp( name, "liq") == 0 ){
    -            SS_ref_db  = G_SS_igd_liq_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
    +            SS_ref_db  = G_SS_ig_liq_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
     			if ( T < gv.min_melt_T){
     				SS_ref_db.ss_flags[0]  = 0;
     			}}
             else if (strcmp( name, "fl") == 0 ){
    -            SS_ref_db  = G_SS_igd_fl_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
    +            SS_ref_db  = G_SS_ig_fl_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
     			// if no H2O, deactivate
     			if (z_b.bulk_rock[gv.H2O_id] == 0.){
     				SS_ref_db.ss_flags[0]  = 0;
     			}}
    -        else if (strcmp( name, "fsp") == 0 ){
    -            SS_ref_db  = G_SS_igd_fsp_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    +        else if (strcmp( name, "pl4T") == 0 ){
    +            SS_ref_db  = G_SS_ig_pl4T_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);}
    +        else if (strcmp( name, "fper") == 0 ){
    +            SS_ref_db  = G_SS_ig_fper_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
             else if (strcmp( name, "spn") == 0 ){
    -            SS_ref_db  = G_SS_igd_spn_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    +            SS_ref_db  = G_SS_ig_spn_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
             else if (strcmp( name, "g") == 0 ){
    -            SS_ref_db  = G_SS_igd_g_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    +            SS_ref_db  = G_SS_ig_g_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
             else if (strcmp( name, "ol") == 0 ){
    -            SS_ref_db  = G_SS_igd_ol_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    +            SS_ref_db  = G_SS_ig_ol_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
             else if (strcmp( name, "opx") == 0 ){
    -            SS_ref_db  = G_SS_igd_opx_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    +            SS_ref_db  = G_SS_ig_opx_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
             else if (strcmp( name, "cpx") == 0 ){
    -            SS_ref_db  = G_SS_igd_cpx_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    +            SS_ref_db  = G_SS_ig_cpx_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
             else if (strcmp( name, "ilm") == 0 ){
    -            SS_ref_db  = G_SS_igd_ilm_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
    +            SS_ref_db  = G_SS_ig_ilm_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	}
             else if (strcmp( name, "hb") == 0 ){
    -            SS_ref_db  = G_SS_igd_hb_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
    +            SS_ref_db  = G_SS_ig_hb_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
     			// if no H2O, deactivate
     			if (z_b.bulk_rock[gv.H2O_id] == 0.){
     				SS_ref_db.ss_flags[0]  = 0;
     			}}
             else if (strcmp( name, "bi") == 0 ){
    -            SS_ref_db  = G_SS_igd_bi_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
    +            SS_ref_db  = G_SS_ig_bi_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
     			// if no H2O, deactivate
     			if (z_b.bulk_rock[gv.H2O_id] == 0.){
     				SS_ref_db.ss_flags[0]  = 0;
     			}}
             else if (strcmp( name, "ep") == 0 ){
    -            SS_ref_db  = G_SS_igd_ep_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
    +            SS_ref_db  = G_SS_ig_ep_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
     			// if no H2O, deactivate
     			if (z_b.bulk_rock[gv.H2O_id] == 0.){
     				SS_ref_db.ss_flags[0]  = 0;
     			}}
             else if (strcmp( name, "cd") == 0 ){
    -            SS_ref_db  = G_SS_igd_cd_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
    +            SS_ref_db  = G_SS_ig_cd_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps);	
     			// if no H2O, deactivate
     			if (z_b.bulk_rock[gv.H2O_id] == 0.){
     				SS_ref_db.ss_flags[0]  = 0;
    @@ -9588,142 +5167,6 @@ 

    Source code for gss_function.c

     };
    - -
    [docs]/** - checks if it can satisfy the mass constraint -*/ -SS_ref G_SS_alk_EM_function( global_variable gv, - SS_ref SS_ref_db, - int EM_database, - bulk_info z_b, - char *name ){ - - double eps = gv.bnd_val; - double P = SS_ref_db.P; - double T = SS_ref_db.T; - - SS_ref_db.ss_flags[0] = 1; - - /* Associate the right solid-solution data */ - for (int FD = 0; FD < gv.n_Diff; FD++){ /* cycle twice in order to get gb_P_eps to calculate densities later on */ - if (FD == 8 || FD == 9){ // dG/dP0 to get Volume at P = 1bar - SS_ref_db.P = 1.+ gv.gb_P_eps*gv.pdev[0][FD]; - SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; - } - else{ - SS_ref_db.P = P + gv.gb_P_eps*gv.pdev[0][FD]; - SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; - } - if (strcmp( name, "liq") == 0 ){ - SS_ref_db = G_SS_alk_liq_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "fl") == 0 ){ - SS_ref_db = G_SS_alk_fl_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); - // if no H2O, deactivate - if (z_b.bulk_rock[gv.H2O_id] == 0.){ - SS_ref_db.ss_flags[0] = 0; - }} - else if (strcmp( name, "fsp") == 0 ){ - SS_ref_db = G_SS_alk_fsp_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "spn") == 0 ){ - SS_ref_db = G_SS_alk_spn_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "g") == 0 ){ - SS_ref_db = G_SS_alk_g_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "ol") == 0 ){ - SS_ref_db = G_SS_alk_ol_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "opx") == 0 ){ - SS_ref_db = G_SS_alk_opx_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); - if (gv.limitCaOpx == 1){ SS_ref_db.bounds_ref[2][1] = 0.5-eps; }} /* add-hoc correction to limit the stability of Ca-rich orthopyroxene */ - else if (strcmp( name, "cpx") == 0 ){ - SS_ref_db = G_SS_alk_cpx_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "ilm") == 0 ){ - SS_ref_db = G_SS_alk_ilm_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "ness") == 0 ){ - SS_ref_db = G_SS_alk_ness_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "lct") == 0 ){ - SS_ref_db = G_SS_alk_lct_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "kals") == 0 ){ - SS_ref_db = G_SS_alk_kals_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "mel") == 0 ){ - SS_ref_db = G_SS_alk_mel_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); } - else if (strcmp( name, "hb") == 0 ){ - SS_ref_db = G_SS_alk_hb_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); - // if no H2O, deactivate - if (z_b.bulk_rock[gv.H2O_id] == 0.){ - SS_ref_db.ss_flags[0] = 0; - }} - else if (strcmp( name, "bi") == 0 ){ - SS_ref_db = G_SS_alk_bi_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); - // if no H2O, deactivate - if (z_b.bulk_rock[gv.H2O_id] == 0.){ - SS_ref_db.ss_flags[0] = 0; - }} - else if (strcmp( name, "ep") == 0 ){ - SS_ref_db = G_SS_alk_ep_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); - // if no H2O, deactivate - if (z_b.bulk_rock[gv.H2O_id] == 0.){ - SS_ref_db.ss_flags[0] = 0; - }} - else if (strcmp( name, "cd") == 0 ){ - SS_ref_db = G_SS_alk_cd_function(SS_ref_db, EM_database, gv.len_ox, z_b, eps); - // if no H2O, deactivate - if (z_b.bulk_rock[gv.H2O_id] == 0.){ - SS_ref_db.ss_flags[0] = 0; - }} - else{ - printf("\nsolid solution '%s' is not in the database\n",name); } - - for (int j = 0; j < SS_ref_db.n_em; j++){ - SS_ref_db.mu_array[FD][j] = SS_ref_db.gbase[j]; - // printf(" %+10.10f",SS_ref_db.gbase[j]); - } - } - - for (int j = 0; j < SS_ref_db.n_xeos; j++){ - SS_ref_db.bounds[j][0] = SS_ref_db.bounds_ref[j][0]; - SS_ref_db.bounds[j][1] = SS_ref_db.bounds_ref[j][1]; - } - - /* Calculate the number of atoms in the bulk-rock composition */ - double fbc = 0.0; - for (int i = 0; i < gv.len_ox; i++){ - fbc += z_b.bulk_rock[i]*z_b.apo[i]; - } - - /* get the numer of atoms per endmember, needed to update normalization factor for liquid */ - for (int i = 0; i < SS_ref_db.n_em; i++){ - SS_ref_db.ape[i] = 0.0; - for (int j = 0; j < gv.len_ox; j++){ - SS_ref_db.ape[i] += SS_ref_db.Comp[i][j]*z_b.apo[j]; - } - } - - SS_ref_db.fbc = z_b.fbc; - - if (gv.verbose == 1){ - printf(" %4s:",name); - - /* display Gibbs free energy of reference? */ - for (int j = 0; j < SS_ref_db.n_em; j++){ - printf(" %+12.5f",SS_ref_db.gbase[j]); - } - printf("\n"); - - if (1 == 1){ - /* display molar composition */ - printf("\n S A C M F K N T O Cr H \n"); - for (int i = 0; i < SS_ref_db.n_em; i++){ - for (int j = 0; j < gv.len_ox; j++){ - printf(" %.1f",SS_ref_db.Comp[i][j]); - } - printf("\n"); - } - printf("\n"); - } - } - - return SS_ref_db; -};
    -
    [docs]/** checks if it can satisfy the mass constraint */ diff --git a/docs/_modules/gss_init_function.c.html b/docs/_modules/gss_init_function.c.html index e317ce29..77a34067 100644 --- a/docs/_modules/gss_init_function.c.html +++ b/docs/_modules/gss_init_function.c.html @@ -128,6 +128,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -395,518 +404,6 @@

    Source code for gss_init_function.c

     
     
     
    -/**************************************************************************************/
    -/**************************************************************************************/
    -/*******************IGNEOUS ALKALINE DATABASE (Weller et al., 2023)********************/
    -/**************************************************************************************/
    -/**************************************************************************************/
    -
    -
    [docs]/** - allocate memory for liq -*/ -SS_ref G_SS_alk_liq_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 1; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 21; - SS_ref_db.n_em = 15; - SS_ref_db.n_v = 15; - SS_ref_db.n_w = 105; - SS_ref_db.n_xeos = 14; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for fl -*/ -SS_ref G_SS_alk_fl_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 5; - SS_ref_db.n_em = 4; - SS_ref_db.n_w = 6; - SS_ref_db.n_xeos = 3; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for fsp -*/ -SS_ref G_SS_alk_fsp_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 5; - SS_ref_db.n_em = 3; - SS_ref_db.n_v = 3; - SS_ref_db.n_w = 3; - SS_ref_db.n_xeos = 2; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for spn -*/ -SS_ref G_SS_alk_spn_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 10; - SS_ref_db.n_em = 8; - SS_ref_db.n_v = 8; - SS_ref_db.n_w = 28; - SS_ref_db.n_xeos = 7; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for g -*/ -SS_ref G_SS_alk_g_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 8; - SS_ref_db.n_em = 6; - SS_ref_db.n_v = 6; - SS_ref_db.n_w = 15; - SS_ref_db.n_xeos = 5; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for ol -*/ -SS_ref G_SS_alk_ol_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 5; - SS_ref_db.n_em = 4; - SS_ref_db.n_w = 6; - SS_ref_db.n_xeos = 3; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for opx -*/ -SS_ref G_SS_alk_opx_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 12; - SS_ref_db.n_em = 9; - SS_ref_db.n_v = 9; - SS_ref_db.n_w = 36; - SS_ref_db.n_xeos = 8; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for cpx -*/ -SS_ref G_SS_alk_cpx_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 13; - SS_ref_db.n_em = 10; - SS_ref_db.n_v = 10; - SS_ref_db.n_w = 45; - SS_ref_db.n_xeos = 9; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for ilm -*/ -SS_ref G_SS_alk_ilm_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 8; - SS_ref_db.n_em = 5; - SS_ref_db.n_w = 10; - SS_ref_db.n_xeos = 4; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for ness -*/ -SS_ref G_SS_alk_ness_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 9; - SS_ref_db.n_em = 6; - SS_ref_db.n_v = 6; - SS_ref_db.n_w = 15; - SS_ref_db.n_xeos = 5; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for lct -*/ -SS_ref G_SS_alk_lct_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 2; - SS_ref_db.n_em = 2; - SS_ref_db.n_v = 2; - SS_ref_db.n_w = 1; - SS_ref_db.n_xeos = 1; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for kals -*/ -SS_ref G_SS_alk_kals_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 2; - SS_ref_db.n_em = 2; - SS_ref_db.n_v = 2; - SS_ref_db.n_w = 1; - SS_ref_db.n_xeos = 1; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for mel -*/ -SS_ref G_SS_alk_mel_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 8; - SS_ref_db.n_em = 5; - SS_ref_db.n_w = 10; - SS_ref_db.n_xeos = 4; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for hb -*/ -SS_ref G_SS_alk_hb_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 18; - SS_ref_db.n_em = 11; - SS_ref_db.n_v = 11; - SS_ref_db.n_w = 55; - SS_ref_db.n_xeos = 10; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for bi -*/ -SS_ref G_SS_alk_bi_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 11; - SS_ref_db.n_em = 6; - SS_ref_db.n_w = 15; - SS_ref_db.n_xeos = 5; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for ep -*/ -SS_ref G_SS_alk_ep_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 4; - SS_ref_db.n_em = 3; - SS_ref_db.n_w = 3; - SS_ref_db.n_xeos = 2; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for cd -*/ -SS_ref G_SS_alk_cd_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 4; - SS_ref_db.n_em = 3; - SS_ref_db.n_w = 2; - SS_ref_db.n_xeos = 2; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - - -/**************************************************************************************/ -/**************************************************************************************/ -/*********************IGNEOUS DRY DATABASE (Green et al., 2023)************************/ -/**************************************************************************************/ -/**************************************************************************************/ - -
    [docs]/** - allocate memory for liq -*/ -SS_ref G_SS_igd_liq_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 1; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 21; - SS_ref_db.n_em = 15; - SS_ref_db.n_v = 15; - SS_ref_db.n_w = 105; - SS_ref_db.n_xeos = 14; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for fl -*/ -SS_ref G_SS_igd_fl_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 5; - SS_ref_db.n_em = 4; - SS_ref_db.n_w = 6; - SS_ref_db.n_xeos = 3; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for fsp -*/ -SS_ref G_SS_igd_fsp_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 5; - SS_ref_db.n_em = 3; - SS_ref_db.n_v = 3; - SS_ref_db.n_w = 3; - SS_ref_db.n_xeos = 2; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for spn -*/ -SS_ref G_SS_igd_spn_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 10; - SS_ref_db.n_em = 8; - SS_ref_db.n_v = 8; - SS_ref_db.n_w = 28; - SS_ref_db.n_xeos = 7; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for g -*/ -SS_ref G_SS_igd_g_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 8; - SS_ref_db.n_em = 6; - SS_ref_db.n_v = 6; - SS_ref_db.n_w = 15; - SS_ref_db.n_xeos = 5; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for ol -*/ -SS_ref G_SS_igd_ol_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 5; - SS_ref_db.n_em = 4; - SS_ref_db.n_w = 6; - SS_ref_db.n_xeos = 3; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for opx -*/ -SS_ref G_SS_igd_opx_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 12; - SS_ref_db.n_em = 9; - SS_ref_db.n_v = 9; - SS_ref_db.n_w = 36; - SS_ref_db.n_xeos = 8; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for cpx -*/ -SS_ref G_SS_igd_cpx_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 13; - SS_ref_db.n_em = 10; - SS_ref_db.n_v = 10; - SS_ref_db.n_w = 45; - SS_ref_db.n_xeos = 9; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for ilm -*/ -SS_ref G_SS_igd_ilm_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 8; - SS_ref_db.n_em = 5; - SS_ref_db.n_w = 10; - SS_ref_db.n_xeos = 4; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for hb -*/ -SS_ref G_SS_igd_hb_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 18; - SS_ref_db.n_em = 11; - SS_ref_db.n_v = 11; - SS_ref_db.n_w = 55; - SS_ref_db.n_xeos = 10; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for bi -*/ -SS_ref G_SS_igd_bi_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 11; - SS_ref_db.n_em = 6; - SS_ref_db.n_w = 15; - SS_ref_db.n_xeos = 5; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for ep -*/ -SS_ref G_SS_igd_ep_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 4; - SS_ref_db.n_em = 3; - SS_ref_db.n_w = 3; - SS_ref_db.n_xeos = 2; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - -
    [docs]/** - allocate memory for cd -*/ -SS_ref G_SS_igd_cd_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 1; - SS_ref_db.n_sf = 4; - SS_ref_db.n_em = 3; - SS_ref_db.n_w = 2; - SS_ref_db.n_xeos = 2; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    - - - /**************************************************************************************/ /**************************************************************************************/ @@ -1178,11 +675,26 @@

    Source code for gss_init_function.c

     
     
     
    -/**************************************************************************************/
    +
    [docs]/**************************************************************************************/ /**************************************************************************************/ /*********************IGNEOUS DATABASE (Holland et al., 2018)**************************/ /**************************************************************************************/ /**************************************************************************************/ +/** + allocate memory for fper +*/ +SS_ref G_SS_ig_fper_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ + + SS_ref_db.is_liq = 0; + SS_ref_db.symmetry = 1; + SS_ref_db.n_sf = 2; + SS_ref_db.n_em = 2; + SS_ref_db.n_w = 1; + SS_ref_db.n_xeos = 1; + SS_ref_db.CstFactor = 0; + + return SS_ref_db; +}
    [docs]/** allocate memory for biotite @@ -1306,13 +818,13 @@

    Source code for gss_init_function.c

     */
     SS_ref G_SS_ig_ilm_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){
         
    -    SS_ref_db.is_liq    = 0;
    -    SS_ref_db.symmetry  = 1;
    -    SS_ref_db.n_sf      = 8;
    -    SS_ref_db.n_em      = 5;
    -    SS_ref_db.n_w       = 10;
    -    SS_ref_db.n_xeos    = 4;
    -    SS_ref_db.CstFactor = 0;
    +	SS_ref_db.is_liq    = 0;	
    +	SS_ref_db.symmetry  = 1;							  					  
    +	SS_ref_db.n_sf      = 6;
    +	SS_ref_db.n_em      = 3;
    +	SS_ref_db.n_w       = 3;
    +	SS_ref_db.n_xeos    = 2; 
    +	SS_ref_db.CstFactor = 0;
         
         return SS_ref_db;
     }
    @@ -1335,23 +847,6 @@

    Source code for gss_init_function.c

         return SS_ref_db;
     }
    -
    [docs]/** - allocate memory for muscovite -*/ -SS_ref G_SS_ig_mu_init_function(SS_ref SS_ref_db, int EM_database, global_variable gv){ - - SS_ref_db.is_liq = 0; - SS_ref_db.symmetry = 0; - SS_ref_db.n_sf = 10; - SS_ref_db.n_em = 6; - SS_ref_db.n_v = 6; - SS_ref_db.n_w = 15; - SS_ref_db.n_xeos = 5; - SS_ref_db.CstFactor = 0; - - return SS_ref_db; -}
    -
    [docs]/** allocate memory for olivine */ @@ -1666,108 +1161,38 @@

    Source code for gss_init_function.c

     		}	
     	}							  
     	else if (EM_database == 2) {	 //"bi","cd","cpx","ep","fl","g","hb","ilm","liq","mu","ol","opx","pl4T","spn"	
    -		if      (strcmp( name, "bi")  == 0 ){
    -			SS_ref_db  = G_SS_ig_bi_init_function(SS_ref_db, EM_database, gv); 		}
    -		else if (strcmp( name, "cd")  == 0){
    -			SS_ref_db  = G_SS_ig_cd_init_function(SS_ref_db, EM_database, gv); 		}
    -		else if (strcmp( name, "cpx") == 0){
    -			SS_ref_db  = G_SS_ig_cpx_init_function(SS_ref_db, EM_database, gv); 	}	
    -		else if (strcmp( name, "ep")  == 0){
    -			SS_ref_db  = G_SS_ig_ep_init_function(SS_ref_db, EM_database, gv); 		}
    -		else if (strcmp( name, "fl")  == 0){
    -			SS_ref_db  = G_SS_ig_fl_init_function(SS_ref_db, EM_database, gv); 		}		
    -		else if (strcmp( name, "g")   == 0){
    -			SS_ref_db  = G_SS_ig_g_init_function(SS_ref_db, EM_database, gv); 		}
    -		else if (strcmp( name, "hb")  == 0){
    -			SS_ref_db  = G_SS_ig_hb_init_function(SS_ref_db, EM_database, gv); 		}	
    -		else if (strcmp( name, "ilm") == 0){
    -			SS_ref_db  = G_SS_ig_ilm_init_function(SS_ref_db, EM_database, gv); 	}
    -		else if (strcmp( name, "liq") == 0){
    -			SS_ref_db  = G_SS_ig_liq_init_function(SS_ref_db, EM_database, gv); 	}
    -		else if (strcmp( name, "mu")  == 0){
    -			SS_ref_db  = G_SS_ig_mu_init_function(SS_ref_db, EM_database, gv); 		}	
    -		else if (strcmp( name, "ol")  == 0){
    -			SS_ref_db  = G_SS_ig_ol_init_function(SS_ref_db, EM_database, gv); 		}
    -		else if (strcmp( name, "opx") == 0){
    -			SS_ref_db  = G_SS_ig_opx_init_function(SS_ref_db, EM_database, gv); 	}
    -		else if (strcmp( name, "pl4T") == 0){
    -			SS_ref_db  = G_SS_ig_pl4T_init_function(SS_ref_db, EM_database, gv); 	}	
    -		else if (strcmp( name, "spn") == 0){
    -			SS_ref_db  = G_SS_ig_spn_init_function(SS_ref_db, EM_database, gv); 	}
    -		else{
    -			printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", name);	
    -		}	
    -	}
    -	else if (EM_database == 3){
     		if (strcmp( name, "liq") == 0 ){
    -			SS_ref_db  = G_SS_igd_liq_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_liq_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "fl") == 0 ){
    -			SS_ref_db  = G_SS_igd_fl_init_function(SS_ref_db, EM_database, gv); }
    -		else if (strcmp( name, "fsp") == 0 ){
    -			SS_ref_db  = G_SS_igd_fsp_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_fl_init_function(SS_ref_db, EM_database, gv); }
    +		else if (strcmp( name, "pl4T") == 0 ){
    +			SS_ref_db  = G_SS_ig_pl4T_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "spn") == 0 ){
    -			SS_ref_db  = G_SS_igd_spn_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_spn_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "g") == 0 ){
    -			SS_ref_db  = G_SS_igd_g_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_g_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "ol") == 0 ){
    -			SS_ref_db  = G_SS_igd_ol_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_ol_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "opx") == 0 ){
    -			SS_ref_db  = G_SS_igd_opx_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_opx_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "cpx") == 0 ){
    -			SS_ref_db  = G_SS_igd_cpx_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_cpx_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "ilm") == 0 ){
    -			SS_ref_db  = G_SS_igd_ilm_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_ilm_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "hb") == 0 ){
    -			SS_ref_db  = G_SS_igd_hb_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_hb_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "bi") == 0 ){
    -			SS_ref_db  = G_SS_igd_bi_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_bi_init_function(SS_ref_db, EM_database, gv); }
    +		else if (strcmp( name, "fper") == 0 ){
    +			SS_ref_db  = G_SS_ig_fper_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "ep") == 0 ){
    -			SS_ref_db  = G_SS_igd_ep_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_ep_init_function(SS_ref_db, EM_database, gv); }
     		else if (strcmp( name, "cd") == 0 ){
    -			SS_ref_db  = G_SS_igd_cd_init_function(SS_ref_db, EM_database, gv); }
    +			SS_ref_db  = G_SS_ig_cd_init_function(SS_ref_db, EM_database, gv); }
     		else{
     			printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", name);	
     		}	
     	}
    -    else if (EM_database == 6){
    -        if (strcmp( name, "liq") == 0 ){
    -            SS_ref_db  = G_SS_alk_liq_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "fl") == 0 ){
    -            SS_ref_db  = G_SS_alk_fl_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "fsp") == 0 ){
    -            SS_ref_db  = G_SS_alk_fsp_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "spn") == 0 ){
    -            SS_ref_db  = G_SS_alk_spn_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "g") == 0 ){
    -            SS_ref_db  = G_SS_alk_g_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "ol") == 0 ){
    -            SS_ref_db  = G_SS_alk_ol_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "opx") == 0 ){
    -            SS_ref_db  = G_SS_alk_opx_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "cpx") == 0 ){
    -            SS_ref_db  = G_SS_alk_cpx_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "ilm") == 0 ){
    -            SS_ref_db  = G_SS_alk_ilm_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "ness") == 0 ){
    -            SS_ref_db  = G_SS_alk_ness_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "lct") == 0 ){
    -            SS_ref_db  = G_SS_alk_lct_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "kals") == 0 ){
    -            SS_ref_db  = G_SS_alk_kals_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "mel") == 0 ){
    -            SS_ref_db  = G_SS_alk_mel_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "hb") == 0 ){
    -            SS_ref_db  = G_SS_alk_hb_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "bi") == 0 ){
    -            SS_ref_db  = G_SS_alk_bi_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "ep") == 0 ){
    -            SS_ref_db  = G_SS_alk_ep_init_function(SS_ref_db, EM_database, gv); }
    -        else if (strcmp( name, "cd") == 0 ){
    -            SS_ref_db  = G_SS_alk_cd_init_function(SS_ref_db, EM_database, gv); }
    -        else{
    -            printf("\nsolid solution '%s' is not in the database\n",name);
    -        }
    -    }
     	else if (EM_database == 4) {
     		if      (strcmp( name, "fluid")  == 0 ){
     			SS_ref_db  = G_SS_um_fluid_init_function(SS_ref_db, EM_database, gv); 	}
    diff --git a/docs/_modules/io_function.c.html b/docs/_modules/io_function.c.html
    index d5e035ee..072f280c 100644
    --- a/docs/_modules/io_function.c.html
    +++ b/docs/_modules/io_function.c.html
    @@ -128,6 +128,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C diff --git a/docs/_modules/objective_functions.c.html b/docs/_modules/objective_functions.c.html index b48364c7..c1c8e16f 100644 --- a/docs/_modules/objective_functions.c.html +++ b/docs/_modules/objective_functions.c.html @@ -128,6 +128,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -1631,4246 +1640,167 @@

    Source code for objective_functions.c

     }
    +
    [docs]/**************************************************************************************/ /**************************************************************************************/ -/**************************************************************************************/ -/********************IGNEOUS ALKALINE DATABASE (Weller et al., 2023)*******************/ +/*********************METAPELITE DATABASE (White et al., 2014)*************************/ /**************************************************************************************/ /**************************************************************************************/ - - -
    [docs]/** - Endmember to xeos for ness +/** + Update dpdx matrix of liq_mp */ -void p2x_alk_ness(void *SS_ref_db, double eps){ +void dpdx_mp_liq(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[3] = d->p[5]; - d->iguess[4] = 0.333333333333333*d->p[4]; - d->iguess[2] = d->p[3]; - d->iguess[0] = 3.0*d->iguess[4] + d->p[1]; - d->iguess[1] = (4.0*d->iguess[3] + 4.0*d->p[0] + 3.0*d->iguess[2] + 4.0*d->iguess[0] - 4.0)/(3.0*d->iguess[4] + d->iguess[0] - 4.0); - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = 1.0; dp_dx[0][1] = 0.0; dp_dx[0][2] = 0.0; dp_dx[0][3] = 0.0; dp_dx[0][4] = 0.0; dp_dx[0][5] = 0.0; dp_dx[0][6] = 0.0; + dp_dx[1][0] = 0.0; dp_dx[1][1] = x[2]; dp_dx[1][2] = x[1]; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; + dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0 - x[2]; dp_dx[2][2] = -x[1]; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 1.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; + dp_dx[4][0] = -1.0; dp_dx[4][1] = -1.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = -1.0; dp_dx[4][4] = -1.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = -1.0; + dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 1.0 - x[5]; dp_dx[5][5] = -x[4]; dp_dx[5][6] = 0.0; + dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = x[5]; dp_dx[6][5] = x[4]; dp_dx[6][6] = 0.0; + dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 0.0; dp_dx[7][4] = 0.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 1.0; }
    -
    [docs]/** - Endmember to xeos for kals + +
    [docs]/** + Update dpdx matrix of pl4tr_mp */ -void p2x_alk_kals(void *SS_ref_db, double eps){ +void dpdx_mp_pl4tr(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[1]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; + dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; + dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0; }
    -
    [docs]/** - Endmember to xeos for lct + +
    [docs]/** + Update dpdx matrix of bi_mp */ -void p2x_alk_lct(void *SS_ref_db, double eps){ +void dpdx_mp_bi(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[0]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = x[3] + 3.0*x[1] + x[4] + x[2] - 1.0; dp_dx[0][1] = 3.0*x[0] - 1.0; dp_dx[0][2] = x[0] - 1.0; dp_dx[0][3] = x[0] - 1.0; dp_dx[0][4] = x[0] - 1.0; dp_dx[0][5] = -2.0/3.0; + dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = -1.0/3.0; + dp_dx[2][0] = -x[3] - 3.0*x[1] - x[4] - x[2]; dp_dx[2][1] = -3.0*x[0]; dp_dx[2][2] = -x[0]; dp_dx[2][3] = -x[0]; dp_dx[2][4] = -x[0]; dp_dx[2][5] = 1.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; + dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 1.0; dp_dx[4][5] = 0.0; + dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 1.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; + dp_dx[6][0] = 0.0; dp_dx[6][1] = 1.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 0.0; }
    -
    [docs]/** - Endmember to xeos for mel + + +
    [docs]/** + Update dpdx matrix of g_mp */ -void p2x_alk_mel(void *SS_ref_db, double eps){ +void dpdx_mp_g(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[3] = d->p[4]; - d->iguess[1] = 0.5*d->p[3]; - d->iguess[2] = 2.0*d->iguess[1] + d->p[0]; - d->iguess[0] = (d->iguess[3] + d->p[1] + d->iguess[2] - 1.0)/(d->iguess[3] + d->iguess[2] - 1.0); - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = x[2] + x[1] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = x[0] - 1.0; dp_dx[0][3] = -1.0; + dp_dx[1][0] = -x[2] - x[1] + 1.0; dp_dx[1][1] = -x[0]; dp_dx[1][2] = -x[0]; dp_dx[1][3] = 0.0; + dp_dx[2][0] = 0.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 1.0; dp_dx[2][3] = 0.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 1.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 0.0; + dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.0; }
    -
    [docs]/** - Endmember to xeos for fl + + +
    [docs]/** + Update dpdx matrix of ep_mp */ -void p2x_alk_fl(void *SS_ref_db, double eps){ +void dpdx_mp_ep(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[2] = d->p[3]; - d->iguess[1] = d->p[2]; - d->iguess[0] = d->p[1]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; + dp_dx[1][0] = 0.0; dp_dx[1][1] = 2.0; + dp_dx[2][0] = 1.0; dp_dx[2][1] = -1.0; }
    -
    [docs]/** - Endmember to xeos for liq +
    [docs]/** + Update dpdx matrix of ma_mp */ -void p2x_alk_liq(void *SS_ref_db, double eps){ +void dpdx_mp_ma(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[10] = d->p[10]; - d->iguess[11] = d->p[11]; - d->iguess[12] = d->p[12]; - d->iguess[13] = d->p[13]; - d->iguess[9] = 6.0*d->p[14]/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[8] = (6.0*d->p[9] + 6.0*d->iguess[13])/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[7] = 6.0*d->p[8]/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[6] = 6.0*d->p[7]/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[5] = 6.0*d->p[6]/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[4] = (6.0*d->p[5] + 6.0*d->iguess[11])/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[3] = 6.0*d->p[4]/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[2] = (6.0*d->p[3] + 3.0*d->iguess[12])/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[0] = (6.0*d->p[2] + 6.0*d->iguess[10])/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - d->iguess[1] = (6.0*d->p[1] + 3.0*d->iguess[11] + 6.0*d->iguess[10] + 3.0*d->iguess[13])/(7.0*d->iguess[11] + 6.0*d->iguess[10] - d->iguess[12] + 7.0*d->iguess[13] + 6.0); - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = 0.0; dp_dx[0][1] = 1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = -1.0; + dp_dx[1][0] = x[1] - 1.0; dp_dx[1][1] = x[0] - 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; + dp_dx[2][0] = 1.0 - x[1]; dp_dx[2][1] = -x[0]; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 1.0; dp_dx[3][4] = 0.0; + dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 1.0; + dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 1.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; }
    -
    [docs]/** - endmembers to xeos (biotite) +
    [docs]/** + Update dpdx matrix of mu_mp */ -void p2x_alk_bi(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; +void dpdx_mp_mu(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; - d->iguess[0] = (d->p[0]-2.0*d->p[1]+d->p[5]+d->p[4]+d->p[3] -1.0)/(d->p[3]+d->p[4]+d->p[5]-3.0); - d->iguess[1] = d->p[3]; - d->iguess[2] = d->p[5]; - d->iguess[3] = d->p[4]; - d->iguess[4] = 3.0*( (d->p[0]-2.0*d->p[1]+d->p[5]+d->p[4]+d->p[3] -1.0)/(d->p[3]+d->p[4]+d->p[5]-3.0) -d->p[1]); + dp_dx[0][0] = 0.0; dp_dx[0][1] = 1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = -1.0; + dp_dx[1][0] = x[1] - 1.0; dp_dx[1][1] = x[0] - 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; + dp_dx[2][0] = 1.0 - x[1]; dp_dx[2][1] = -x[0]; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 1.0; dp_dx[3][4] = 0.0; + dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 1.0; + dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 1.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; +}
    +
    [docs]/** + Update dpdx matrix of opx_mp +*/ +void dpdx_mp_opx(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; - if (d->z_em[4] == 0.0){ d->iguess[3] = eps;} - if (d->z_em[5] == 0.0){ d->iguess[2] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } + dp_dx[0][0] = x[4] + x[1] - 1.0; dp_dx[0][1] = 0.5*x[5] + x[0] - 1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = 0.5*x[5] + x[0] - 1.0; dp_dx[0][5] = 0.5*x[4] + 0.5*x[1] - 0.5; + dp_dx[1][0] = -x[3] - x[1] - x[2] + 1.0; dp_dx[1][1] = 0.5*x[5] - x[0]; dp_dx[1][2] = -x[0]; dp_dx[1][3] = -x[0]; dp_dx[1][4] = 0.5*x[5]; dp_dx[1][5] = 0.5*x[4] + 0.5*x[1] - 0.5; + dp_dx[2][0] = -x[4] + x[3] + x[2]; dp_dx[2][1] = -x[5]; dp_dx[2][2] = x[0]; dp_dx[2][3] = x[0]; dp_dx[2][4] = -x[5] - x[0]; dp_dx[2][5] = -x[4] - x[1] + 1.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; + dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; + dp_dx[5][0] = 0.0; dp_dx[5][1] = 1.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; + dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 1.0; dp_dx[6][5] = 0.0; }
    -
    [docs]/** - endmembers to xeos (cordierite) +
    [docs]/** + Update dpdx matrix of sa_mp */ -void p2x_alk_cd(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[1]; - d->iguess[1] = d->p[2]; - - if (d->z_em[2] == 0.0){ d->iguess[1] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } +void dpdx_mp_sa(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -0.25; + dp_dx[1][0] = 0.0; dp_dx[1][1] = 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; + dp_dx[2][0] = -x[2] - x[1] + 1.0; dp_dx[2][1] = -x[0]; dp_dx[2][2] = -x[0]; dp_dx[2][3] = -0.75; + dp_dx[3][0] = x[2] + x[1]; dp_dx[3][1] = x[0]; dp_dx[3][2] = x[0]; dp_dx[3][3] = 1.0; + dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 1.0; dp_dx[4][3] = 0.0; }
    -
    [docs]/** - endmembers to xeos (clinopyroxene) +
    [docs]/** + Update dpdx matrix of cd_mp */ -void p2x_alk_cpx(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (2.0*d->p[1] + d->p[8])/(d->p[1] - d->p[2] - d->p[3] - d->p[4] - 0.5*d->p[5] - d->p[6] + d->p[7] + d->p[8] - d->p[9] + 1.0); - d->iguess[1] = d->p[2] + d->p[3] + d->p[4] + d->p[5]; - d->iguess[2] = d->p[1]+d->p[7]+d->p[8]; - d->iguess[3] = d->p[6]; - d->iguess[4] = (d->p[7] + ((2.0*d->p[1] + d->p[8])/(d->p[1] - d->p[2] - d->p[3] - d->p[4] - 0.5*d->p[5] - d->p[6] + d->p[7] + d->p[8] - d->p[9] + 1.0) - 1.0)*(d->p[1] + d->p[7] + d->p[8]))/(-d->p[2] - d->p[3] - d->p[4] - 0.5*d->p[5] - d->p[6] - d->p[9] + 1.0); - d->iguess[5] = d->p[4]; - d->iguess[6] = d->p[3]; - d->iguess[7] = d->p[5]/2.0; - d->iguess[8] = d->p[9]; +void dpdx_mp_cd(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; - if (d->z_em[3] == 0.0){ d->iguess[6] = eps;} - if (d->z_em[4] == 0.0){ d->iguess[5] = eps;} - if (d->z_em[5] == 0.0){ d->iguess[7] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } + dp_dx[0][0] = x[1] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = -1.0; + dp_dx[1][0] = 1.0 - x[1]; dp_dx[1][1] = -x[0]; dp_dx[1][2] = 0.0; + dp_dx[2][0] = 0.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 1.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 1.0; dp_dx[3][2] = 0.0; }
    -
    [docs]/** - endmembers to xeos (epidote) +
    [docs]/** + Update dpdx matrix of st_mp */ -void p2x_alk_ep(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[2] + d->p[1]/2.0; - d->iguess[1] = d->p[1]/2.0; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (garnet) -*/ -void p2x_alk_g(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (d->p[0]+d->p[4]+d->p[5]+d->p[2]+d->p[3]-1.0)/(-1.0+d->p[2]+d->p[3]); - d->iguess[1] = d->p[2]+d->p[3]; - d->iguess[2] = d->p[3]; - d->iguess[3] = d->p[4]; - d->iguess[4] = d->p[5]/4.0; - - if (d->z_em[3] == 0.0){ d->iguess[2] = eps;} - if (d->z_em[4] == 0.0){ d->iguess[3] = eps;} - if (d->z_em[5] == 0.0){ d->iguess[4] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (hornblende) -*/ -void p2x_alk_hb(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (-3.5*d->p[5] - 2.0*d->p[6] - 2.5*d->p[7])/(-0.5*d->p[0] + 0.5*d->p[1] + 0.5*d->p[10] + 0.5*d->p[3] - 1.5*d->p[4] - 1.5*d->p[5] - 1.5*d->p[6] - 1.5*d->p[7] + 0.5*d->p[8] - 2.0); - d->iguess[1] = (d->p[1]-d->p[0] + 1.0-d->p[3]-d->p[8]-d->p[4]-d->p[6]-d->p[5]-d->p[7] -2*d->p[8] - d->p[10] + 2*(d->p[3] + d->p[8]))/2.0; - d->iguess[2] = d->p[3] + d->p[8]; - d->iguess[3] = d->p[2] + d->p[9]; - d->iguess[4] = d->p[9]/(d->p[2]+d->p[9]); - d->iguess[5] = 1.0-d->p[3]-d->p[8]-d->p[4]-d->p[6]-d->p[5]-d->p[7]; - d->iguess[6] = d->p[8]; - d->iguess[7] = d->p[10]; - d->iguess[8] = (-3.5*d->p[5] - 2.0*d->p[6] - 2.5*d->p[7])/(-0.5*d->p[0] + 0.5*d->p[1] + 0.5*d->p[10] + 0.5*d->p[3] - 1.5*d->p[4] - 1.5*d->p[5] - 1.5*d->p[6] - 1.5*d->p[7] + 0.5*d->p[8] - 2.0) -d->p[5] -d->p[7]; - d->iguess[9] = (d->p[5] + d->p[6] - (-3.5*d->p[5] - 2.0*d->p[6] - 2.5*d->p[7])*(0.5*d->p[0] - 0.5*d->p[1] - 0.5*d->p[10] - 0.5*d->p[3] + 0.5*d->p[4] + 0.5*d->p[5] + 0.5*d->p[6] + 0.5*d->p[7] - 0.5*d->p[8] + 0.5)/(-0.5*d->p[0] + 0.5*d->p[1] + 0.5*d->p[10] + 0.5*d->p[3] - 1.5*d->p[4] - 1.5*d->p[5] - 1.5*d->p[6] - 1.5*d->p[7] + 0.5*d->p[8] - 2.0))/(-0.5*d->p[0] + 0.5*d->p[1] + 0.5*d->p[10] + 0.5*d->p[3] - 0.5*d->p[4] - 0.5*d->p[5] - 0.5*d->p[6] - 0.5*d->p[7] + 0.5*d->p[8] - 0.5); - - if (d->z_em[8] == 0){ d->iguess[6] = eps;} - if (d->z_em[10] == 0){ d->iguess[7] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (ilm) -*/ -/** DEPRECATED */ -void p2x_alk_ilm(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[1]+d->p[0]; - d->iguess[1] = d->p[0]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (olivine) -*/ -void p2x_alk_ol(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (2.0*d->p[1]+d->p[3])/(2.0-d->p[0]); - d->iguess[1] = d->p[0]; - d->iguess[2] = -d->p[0] - d->p[2] + 1.0 + (d->p[0] - 1.0)*(2.0*d->p[1] + d->p[3])/(2.0 - d->p[0]); - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (orthopyroxene) -*/ -void p2x_alk_opx(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (2.0*d->p[1] + d->p[2])/(d->p[0] + d->p[1] + d->p[2] + 0.5*d->p[6] - d->p[8] + 1.0); - d->iguess[1] = 1.0 - d->p[3] - d->p[8] - d->p[0] - d->p[1] - d->p[2]; - d->iguess[2] = d->p[3]; - d->iguess[3] = (d->p[1] + d->p[2] + (2.0*d->p[1] + d->p[2])*(d->p[3] + d->p[8] - 1.0)/(d->p[0] + d->p[1] + d->p[2] + 0.5*d->p[6] - d->p[8] + 1.0))/(-d->p[0] - d->p[1] - d->p[2] - d->p[3] - 0.5*d->p[6]); - d->iguess[4] = d->p[7]; - d->iguess[5] = d->p[6]/2.0; - d->iguess[6] = d->p[5]; - d->iguess[7] = d->p[8]; - - if (d->z_em[5] == 0.0){ d->iguess[6] = eps;} - if (d->z_em[4] == 0.0){ d->iguess[4] = eps;} - if (d->z_em[6] == 0.0){ d->iguess[5] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (plagioclase) -*/ -void p2x_alk_fsp(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[1]; - d->iguess[1] = d->p[2]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (spinel) -*/ -void p2x_alk_spn(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[2] = d->p[6]; - d->iguess[3] = d->p[7]; - d->iguess[1] = (-d->p[4] - d->p[5])/(d->iguess[2] + d->iguess[3] - 1.0); - d->iguess[0] = (-d->iguess[2] - d->p[0] - d->p[1] + d->iguess[3] + 1.0)/(d->iguess[3] + 1.0); - d->iguess[4] = -3.0*d->p[1]/2.0 - d->iguess[3]*d->iguess[0] + d->iguess[3] - d->iguess[0] + 1.0; - d->iguess[6] = d->iguess[2]*d->iguess[1] + 3.0*d->p[5]/2.0 + d->iguess[3]*d->iguess[1] - d->iguess[1]; - d->iguess[5] = -d->iguess[6] + d->iguess[2]*d->iguess[1] - 3.0*d->p[3]/2.0 + d->iguess[3]*d->iguess[0] + d->iguess[3]*d->iguess[1] - 3.0*d->iguess[3]/2.0 + d->iguess[0] - d->iguess[1]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - - - -
    [docs]/** - Update dpdx matrix of liq -*/ -void dpdx_alk_liq(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][1] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][2] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][3] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][4] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][5] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][6] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][7] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][8] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][9] =-x[10] - 7.0/6.0*x[11] + 1.0/6.0*x[12] - 7.0/6.0*x[13] - 1.0; dp_dx[0][10] =-x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0; dp_dx[0][11] = -7.0/6.0*x[0] - 7.0/6.0*x[1] - 7.0/6.0*x[2] - 7.0/6.0*x[3] - 7.0/6.0*x[4] - 7.0/6.0*x[5] - 7.0/6.0*x[6] - 7.0/6.0*x[7] - 7.0/6.0*x[8] - 7.0/6.0*x[9] + 0.5; dp_dx[0][12] = 1.0/6.0*x[0] + 1.0/6.0*x[1] + 1.0/6.0*x[2] + 1.0/6.0*x[3] + 1.0/6.0*x[4] + 1.0/6.0*x[5] + 1.0/6.0*x[6] + 1.0/6.0*x[7] + 1.0/6.0*x[8] + 1.0/6.0*x[9] - 0.5; dp_dx[0][13] = -7.0/6.0*x[0] - 7.0/6.0*x[1] - 7.0/6.0*x[2] - 7.0/6.0*x[3] - 7.0/6.0*x[4] - 7.0/6.0*x[5] - 7.0/6.0*x[6] - 7.0/6.0*x[7] - 7.0/6.0*x[8] - 7.0/6.0*x[9] + 0.5; - dp_dx[1][0] = 0.0; dp_dx[1][1] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; dp_dx[1][7] = 0.0; dp_dx[1][8] = 0.0; dp_dx[1][9] = 0.0; dp_dx[1][10] = x[1] - 1.0; dp_dx[1][11] = 7.0/6.0*x[1] - 0.5; dp_dx[1][12] = -1.0/6.0*x[1]; dp_dx[1][13] = 7.0/6.0*x[1] - 0.5; - dp_dx[2][0] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; dp_dx[2][7] = 0.0; dp_dx[2][8] = 0.0; dp_dx[2][9] = 0.0; dp_dx[2][10] = x[0] - 1.0; dp_dx[2][11] = 7.0/6.0*x[0]; dp_dx[2][12] = -1.0/6.0*x[0]; dp_dx[2][13] = 7.0/6.0*x[0]; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; dp_dx[3][7] = 0.0; dp_dx[3][8] = 0.0; dp_dx[3][9] = 0.0; dp_dx[3][10] = x[2]; dp_dx[3][11] = 7.0/6.0*x[2]; dp_dx[3][12] = -1.0/6.0*x[2] - 0.5; dp_dx[3][13] = 7.0/6.0*x[2]; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = 0.0; dp_dx[4][7] = 0.0; dp_dx[4][8] = 0.0; dp_dx[4][9] = 0.0; dp_dx[4][10] = x[3]; dp_dx[4][11] = 7.0/6.0*x[3]; dp_dx[4][12] = -1.0/6.0*x[3]; dp_dx[4][13] = 7.0/6.0*x[3]; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 0.0; dp_dx[5][7] = 0.0; dp_dx[5][8] = 0.0; dp_dx[5][9] = 0.0; dp_dx[5][10] = x[4]; dp_dx[5][11] = 7.0/6.0*x[4] - 1.0; dp_dx[5][12] = -1.0/6.0*x[4]; dp_dx[5][13] = 7.0/6.0*x[4]; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[6][6] = 0.0; dp_dx[6][7] = 0.0; dp_dx[6][8] = 0.0; dp_dx[6][9] = 0.0; dp_dx[6][10] = x[5]; dp_dx[6][11] = 7.0/6.0*x[5]; dp_dx[6][12] = -1.0/6.0*x[5]; dp_dx[6][13] = 7.0/6.0*x[5]; - dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 0.0; dp_dx[7][4] = 0.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[7][7] = 0.0; dp_dx[7][8] = 0.0; dp_dx[7][9] = 0.0; dp_dx[7][10] = x[6]; dp_dx[7][11] = 7.0/6.0*x[6]; dp_dx[7][12] = -1.0/6.0*x[6]; dp_dx[7][13] = 7.0/6.0*x[6]; - dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 0.0; dp_dx[8][7] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[8][8] = 0.0; dp_dx[8][9] = 0.0; dp_dx[8][10] = x[7]; dp_dx[8][11] = 7.0/6.0*x[7]; dp_dx[8][12] = -1.0/6.0*x[7]; dp_dx[8][13] = 7.0/6.0*x[7]; - dp_dx[9][0] = 0.0; dp_dx[9][1] = 0.0; dp_dx[9][2] = 0.0; dp_dx[9][3] = 0.0; dp_dx[9][4] = 0.0; dp_dx[9][5] = 0.0; dp_dx[9][6] = 0.0; dp_dx[9][7] = 0.0; dp_dx[9][8] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[9][9] = 0.0; dp_dx[9][10] = x[8]; dp_dx[9][11] = 7.0/6.0*x[8]; dp_dx[9][12] = -1.0/6.0*x[8]; dp_dx[9][13] = 7.0/6.0*x[8] - 1.0; - dp_dx[10][0] = 0.0; dp_dx[10][1] = 0.0; dp_dx[10][2] = 0.0; dp_dx[10][3] = 0.0; dp_dx[10][4] = 0.0; dp_dx[10][5] = 0.0; dp_dx[10][6] = 0.0; dp_dx[10][7] = 0.0; dp_dx[10][8] = 0.0; dp_dx[10][9] = 0.0; dp_dx[10][10] = 1.00; dp_dx[10][11] = 0.0; dp_dx[10][12] = 0.0; dp_dx[10][13] = 0.0; - dp_dx[11][0] = 0.0; dp_dx[11][1] = 0.0; dp_dx[11][2] = 0.0; dp_dx[11][3] = 0.0; dp_dx[11][4] = 0.0; dp_dx[11][5] = 0.0; dp_dx[11][6] = 0.0; dp_dx[11][7] = 0.0; dp_dx[11][8] = 0.0; dp_dx[11][9] = 0.0; dp_dx[11][10] = 0.0; dp_dx[11][11] = 1.00; dp_dx[11][12] = 0.0; dp_dx[11][13] = 0.0; - dp_dx[12][0] = 0.0; dp_dx[12][1] = 0.0; dp_dx[12][2] = 0.0; dp_dx[12][3] = 0.0; dp_dx[12][4] = 0.0; dp_dx[12][5] = 0.0; dp_dx[12][6] = 0.0; dp_dx[12][7] = 0.0; dp_dx[12][8] = 0.0; dp_dx[12][9] = 0.0; dp_dx[12][10] = 0.0; dp_dx[12][11] = 0.0; dp_dx[12][12] = 1.00; dp_dx[12][13] = 0.0; - dp_dx[13][0] = 0.0; dp_dx[13][1] = 0.0; dp_dx[13][2] = 0.0; dp_dx[13][3] = 0.0; dp_dx[13][4] = 0.0; dp_dx[13][5] = 0.0; dp_dx[13][6] = 0.0; dp_dx[13][7] = 0.0; dp_dx[13][8] = 0.0; dp_dx[13][9] = 0.0; dp_dx[13][10] = 0.0; dp_dx[13][11] = 0.0; dp_dx[13][12] = 0.0; dp_dx[13][13] = 1.00; - dp_dx[14][0] = 0.0; dp_dx[14][1] = 0.0; dp_dx[14][2] = 0.0; dp_dx[14][3] = 0.0; dp_dx[14][4] = 0.0; dp_dx[14][5] = 0.0; dp_dx[14][6] = 0.0; dp_dx[14][7] = 0.0; dp_dx[14][8] = 0.0; dp_dx[14][9] = x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0; dp_dx[14][10] = x[9]; dp_dx[14][11] = 7.0/6.0*x[9]; dp_dx[14][12] = -1.0/6.0*x[9]; dp_dx[14][13] = 7.0/6.0*x[9]; -}
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    [docs]/** - Update dpdx matrix of fl -*/ -void dpdx_alk_fl(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.00; dp_dx[0][1] = -1.00; dp_dx[0][2] = -1.00; - dp_dx[1][0] = 1.00; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.00; dp_dx[2][2] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.00; -}
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    [docs]/** - Update dpdx matrix of fsp -*/ -void dpdx_alk_fsp(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.00; dp_dx[0][1] = -1.00; - dp_dx[1][0] = 1.00; dp_dx[1][1] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.00; -}
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    [docs]/** - Update dpdx matrix of spn -*/ -void dpdx_alk_spn(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.0/3.0*x[3] - 1.0/3.0; dp_dx[0][1] = 0.0; dp_dx[0][2] = -1.00; dp_dx[0][3] = 1.0/3.0 - 1.0/3.0*x[0]; dp_dx[0][4] = 2.0/3.0; dp_dx[0][5] = 0.0; dp_dx[0][6] = 0.0; - dp_dx[1][0] = -2.0/3.0*x[3] - 2.0/3.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 2.0/3.0 - 2.0/3.0*x[0]; dp_dx[1][4] = -2.0/3.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; - dp_dx[2][0] = 1.0/3.0*x[3] + 1.0/3.0; dp_dx[2][1] = 1.0/3.0*x[2] + 1.0/3.0*x[3] - 1.0/3.0; dp_dx[2][2] = 1.0/3.0*x[1]; dp_dx[2][3] = 1.0/3.0*x[0] + 1.0/3.0*x[1] - 1.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = 2.0/3.0; dp_dx[2][6] = 2.0/3.0; - dp_dx[3][0] = 2.0/3.0*x[3] + 2.0/3.0; dp_dx[3][1] = 2.0/3.0*x[2] + 2.0/3.0*x[3] - 2.0/3.0; dp_dx[3][2] = 2.0/3.0*x[1]; dp_dx[3][3] = 2.0/3.0*x[0] + 2.0/3.0*x[1] - 1.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = -2.0/3.0; dp_dx[3][6] = -2.0/3.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = -1.0/3.0*x[2] - 1.0/3.0*x[3] + 1.0/3.0; dp_dx[4][2] = -1.0/3.0*x[1]; dp_dx[4][3] = -1.0/3.0*x[1]; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = -2.0/3.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = -2.0/3.0*x[2] - 2.0/3.0*x[3] + 2.0/3.0; dp_dx[5][2] = -2.0/3.0*x[1]; dp_dx[5][3] = -2.0/3.0*x[1]; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 2.0/3.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 1.00; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 0.0; dp_dx[6][6] = 0.0; - dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 1.00; dp_dx[7][4] = 0.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 0.0; -}
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    [docs]/** - Update dpdx matrix of g -*/ -void dpdx_alk_g(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[1] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = 0.0; dp_dx[0][3] = -1.00; dp_dx[0][4] = -4.00; - dp_dx[1][0] = 1.0 - x[1]; dp_dx[1][1] =-x[0]; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.00; dp_dx[2][2] = -1.00; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.00; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.00; dp_dx[4][4] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 4.00; -}
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    [docs]/** - Update dpdx matrix of ol -*/ -void dpdx_alk_ol(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = 1.00; dp_dx[0][2] = 0.0; - dp_dx[1][0] = 1.00; dp_dx[1][1] = 0.0; dp_dx[1][2] = -1.00; - dp_dx[2][0] = x[1] - 1.0; dp_dx[2][1] = x[0] - 1.0; dp_dx[2][2] = -1.00; - dp_dx[3][0] =-x[1]; dp_dx[3][1] =-x[0]; dp_dx[3][2] = 2.00; -}
    - - -
    [docs]/** - Update dpdx matrix of opx -*/ -void dpdx_alk_opx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[2] + x[7] - 1.0; dp_dx[0][1] =-x[3] - 1.0; dp_dx[0][2] = x[0] - 1.0; dp_dx[0][3] =-x[1] + x[5] - x[7] + 1.0; dp_dx[0][4] = 0.0; dp_dx[0][5] = x[3]; dp_dx[0][6] = 0.0; dp_dx[0][7] = x[0] - x[3] - 1.0; - dp_dx[1][0] =-x[1] + x[5] - x[7] + 1.0; dp_dx[1][1] =-x[0] - x[3]; dp_dx[1][2] = 0.0; dp_dx[1][3] =-x[1] + x[5] - x[7] + 1.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = x[0] + x[3]; dp_dx[1][6] = 0.0; dp_dx[1][7] =-x[0] - x[3]; - dp_dx[2][0] = x[1] - x[2] - x[5]; dp_dx[2][1] = x[0] + 2.0*x[3]; dp_dx[2][2] =-x[0]; dp_dx[2][3] = 2.0*x[1] - 2.0*x[5] + 2.0*x[7] - 2.0; dp_dx[2][4] = 0.0; dp_dx[2][5] =-x[0] - 2.0*x[3]; dp_dx[2][6] = 0.0; dp_dx[2][7] = 2.0*x[3]; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.00; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; dp_dx[3][7] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 1.00; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = -1.00; dp_dx[4][5] = -2.00; dp_dx[4][6] = -1.00; dp_dx[4][7] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 1.00; dp_dx[5][7] = 0.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 2.00; dp_dx[6][6] = 0.0; dp_dx[6][7] = 0.0; - dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 0.0; dp_dx[7][4] = 1.00; dp_dx[7][5] = 0.0; dp_dx[7][6] = 0.0; dp_dx[7][7] = 0.0; - dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 0.0; dp_dx[8][7] = 1.00; -}
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    [docs]/** - Update dpdx matrix of cpx -*/ -void dpdx_alk_cpx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = -1.00; dp_dx[0][2] = -1.00; dp_dx[0][3] = -1.00; dp_dx[0][4] = 0.0; dp_dx[0][5] = 0.0; dp_dx[0][6] = 0.0; dp_dx[0][7] = 0.0; dp_dx[0][8] = -1.00; - dp_dx[1][0] =-x[1] - x[3] + x[7] - x[8] + 1.0; dp_dx[1][1] =-x[0] - x[4]; dp_dx[1][2] = 0.0; dp_dx[1][3] =-x[0] - x[4]; dp_dx[1][4] =-x[1] - x[3] + x[7] - x[8] + 1.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; dp_dx[1][7] = x[0] + x[4]; dp_dx[1][8] =-x[0] - x[4]; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.00; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = -1.00; dp_dx[2][6] = -1.00; dp_dx[2][7] = -2.00; dp_dx[2][8] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 1.00; dp_dx[3][7] = 0.0; dp_dx[3][8] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 1.00; dp_dx[4][6] = 0.0; dp_dx[4][7] = 0.0; dp_dx[4][8] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 0.0; dp_dx[5][7] = 2.00; dp_dx[5][8] = 0.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 1.00; dp_dx[6][4] = 0.0; dp_dx[6][5] = 0.0; dp_dx[6][6] = 0.0; dp_dx[6][7] = 0.0; dp_dx[6][8] = 0.0; - dp_dx[7][0] =-x[2]; dp_dx[7][1] =-x[4]; dp_dx[7][2] = 1.0 - x[0]; dp_dx[7][3] =-x[4]; dp_dx[7][4] =-x[1] - x[3] + x[7] - x[8] + 1.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 0.0; dp_dx[7][7] = x[4]; dp_dx[7][8] =-x[4]; - dp_dx[8][0] = x[1] + x[2] + x[3] - x[7] + x[8] - 1.0; dp_dx[8][1] = x[0] + 2.0*x[4]; dp_dx[8][2] = x[0]; dp_dx[8][3] = x[0] + 2.0*x[4]; dp_dx[8][4] = 2.0*x[1] + 2.0*x[3] - 2.0*x[7] + 2.0*x[8] - 2.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 0.0; dp_dx[8][7] =-x[0] - 2.0*x[4]; dp_dx[8][8] = x[0] + 2.0*x[4]; - dp_dx[9][0] = 0.0; dp_dx[9][1] = 0.0; dp_dx[9][2] = 0.0; dp_dx[9][3] = 0.0; dp_dx[9][4] = 0.0; dp_dx[9][5] = 0.0; dp_dx[9][6] = 0.0; dp_dx[9][7] = 0.0; dp_dx[9][8] = 1.00; -}
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    [docs]/** - Update dpdx matrix of ilm -*/ -void dpdx_alk_ilm(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = 0.0; dp_dx[0][2] = 1.00; dp_dx[0][3] = 0.0; - dp_dx[1][0] = 1.0 - x[1]; dp_dx[1][1] =-x[0]; dp_dx[1][2] = -1.00; dp_dx[1][3] = 0.0; - dp_dx[2][0] = -1.00; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = -1.00; dp_dx[3][3] = 1.00; - dp_dx[4][0] = x[1]; dp_dx[4][1] = x[0]; dp_dx[4][2] = 1.00; dp_dx[4][3] = -1.00; -}
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    [docs]/** - Update dpdx matrix of ness -*/ -void dpdx_alk_ness(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.25*x[1] - 1.0; dp_dx[0][1] = 0.25*x[0] + 0.75*x[4] - 1.0; dp_dx[0][2] = -0.750; dp_dx[0][3] = -1.00; dp_dx[0][4] = 0.75*x[1]; - dp_dx[1][0] = 1.00; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = -3.00; - dp_dx[2][0] = -0.25*x[1]; dp_dx[2][1] = -0.25*x[0] - 0.75*x[4] + 1.0; dp_dx[2][2] = -0.250; dp_dx[2][3] = 0.0; dp_dx[2][4] = -0.75*x[1]; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.00; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 3.00; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 1.00; dp_dx[5][4] = 0.0; -}
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    [docs]/** - Update dpdx matrix of lct -*/ -void dpdx_alk_lct(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 1.00; - dp_dx[1][0] = -1.00; -}
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    [docs]/** - Update dpdx matrix of kals -*/ -void dpdx_alk_kals(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.00; - dp_dx[1][0] = 1.00; -}
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    [docs]/** - Update dpdx matrix of mel -*/ -void dpdx_alk_mel(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = -2.00; dp_dx[0][2] = 1.00; dp_dx[0][3] = 0.0; - dp_dx[1][0] = x[2] + x[3] - 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = x[0] - 1.0; dp_dx[1][3] = x[0] - 1.0; - dp_dx[2][0] =-x[2] - x[3] + 1.0; dp_dx[2][1] = 0.0; dp_dx[2][2] =-x[0]; dp_dx[2][3] =-x[0]; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 2.00; dp_dx[3][2] = 0.0; dp_dx[3][3] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.00; -}
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    [docs]/** - Update dpdx matrix of hb -*/ -void dpdx_alk_hb(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = -1.00; dp_dx[0][2] = 1.00; dp_dx[0][3] = -0.500; dp_dx[0][4] = 0.0; dp_dx[0][5] = 1.00; dp_dx[0][6] = -1.00; dp_dx[0][7] = -1.00; dp_dx[0][8] = 0.0; dp_dx[0][9] = 0.0; - dp_dx[1][0] = 0.0; dp_dx[1][1] = 1.00; dp_dx[1][2] = -1.00; dp_dx[1][3] = -0.500; dp_dx[1][4] = 0.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 1.00; dp_dx[1][7] = 0.0; dp_dx[1][8] = 0.0; dp_dx[1][9] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 1.0 - x[4]; dp_dx[2][4] =-x[3]; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; dp_dx[2][7] = 0.0; dp_dx[2][8] = 0.0; dp_dx[2][9] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.00; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = -1.00; dp_dx[3][7] = 0.0; dp_dx[3][8] = 0.0; dp_dx[3][9] = 0.0; - dp_dx[4][0] = x[2] + x[5] - 1.0; dp_dx[4][1] = x[9]; dp_dx[4][2] = x[0] - 1.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = x[0] - 1.0; dp_dx[4][6] = x[9]; dp_dx[4][7] = x[9]; dp_dx[4][8] = -1.50; dp_dx[4][9] = x[1] + x[6] + x[7] - 1.0; - dp_dx[5][0] =-x[1] + x[2] + x[5] - x[6] - x[7] + 1.0; dp_dx[5][1] =-x[0] + 2.0*x[9]; dp_dx[5][2] = x[0]; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = x[0]; dp_dx[5][6] =-x[0] + 2.0*x[9]; dp_dx[5][7] =-x[0] + 2.0*x[9]; dp_dx[5][8] = -2.50; dp_dx[5][9] = 2.0*x[1] + 2.0*x[6] + 2.0*x[7] - 2.0; - dp_dx[6][0] =-x[2] - x[5]; dp_dx[6][1] =-x[9]; dp_dx[6][2] =-x[0]; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] =-x[0]; dp_dx[6][6] =-x[9]; dp_dx[6][7] =-x[9]; dp_dx[6][8] = 2.50; dp_dx[6][9] =-x[1] - x[6] - x[7] + 1.0; - dp_dx[7][0] = x[1] - x[2] - x[5] + x[6] + x[7]; dp_dx[7][1] = x[0] - 2.0*x[9]; dp_dx[7][2] =-x[0]; dp_dx[7][3] = 0.0; dp_dx[7][4] = 0.0; dp_dx[7][5] =-x[0]; dp_dx[7][6] = x[0] - 2.0*x[9]; dp_dx[7][7] = x[0] - 2.0*x[9]; dp_dx[7][8] = 1.50; dp_dx[7][9] = -2.0*x[1] - 2.0*x[6] - 2.0*x[7] + 2.0; - dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 1.00; dp_dx[8][7] = 0.0; dp_dx[8][8] = 0.0; dp_dx[8][9] = 0.0; - dp_dx[9][0] = 0.0; dp_dx[9][1] = 0.0; dp_dx[9][2] = 0.0; dp_dx[9][3] = x[4]; dp_dx[9][4] = x[3]; dp_dx[9][5] = 0.0; dp_dx[9][6] = 0.0; dp_dx[9][7] = 0.0; dp_dx[9][8] = 0.0; dp_dx[9][9] = 0.0; - dp_dx[10][0] = 0.0; dp_dx[10][1] = 0.0; dp_dx[10][2] = 0.0; dp_dx[10][3] = 0.0; dp_dx[10][4] = 0.0; dp_dx[10][5] = 0.0; dp_dx[10][6] = 0.0; dp_dx[10][7] = 1.00; dp_dx[10][8] = 0.0; dp_dx[10][9] = 0.0; -}
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    [docs]/** - Update dpdx matrix of bi -*/ -void dpdx_alk_bi(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[1] + x[2] + x[3] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = x[0] - 1.0; dp_dx[0][3] = x[0] - 1.0; dp_dx[0][4] = -2.0/3.0; - dp_dx[1][0] = 1.00; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = -1.0/3.0; - dp_dx[2][0] =-x[1] - x[2] - x[3]; dp_dx[2][1] =-x[0]; dp_dx[2][2] =-x[0]; dp_dx[2][3] =-x[0]; dp_dx[2][4] = 1.00; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 1.00; dp_dx[3][2] = 0.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.00; dp_dx[4][4] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 1.00; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; -}
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    [docs]/** - Update dpdx matrix of ep -*/ -void dpdx_alk_ep(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.00; dp_dx[0][1] = -1.00; - dp_dx[1][0] = 0.0; dp_dx[1][1] = 2.00; - dp_dx[2][0] = 1.00; dp_dx[2][1] = -1.00; -}
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    [docs]/** - Update dpdx matrix of cd -*/ -void dpdx_alk_cd(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.00; dp_dx[0][1] = -1.00; - dp_dx[1][0] = 1.00; dp_dx[1][1] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.00; -}
    - - -
    [docs]/** - Endmember fraction of liq -*/ -void px_alk_liq(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] =-x[0] + x[10]*(-1.0*x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0) + 1.0/6.0*x[11]*(-7.0*x[0] - 7.0*x[1] - 7.0*x[2] - 7.0*x[3] - 7.0*x[4] - 7.0*x[5] - 7.0*x[6] - 7.0*x[7] - 7.0*x[8] - 7.0*x[9] + 3.0) + 1.0/6.0*x[12]*(x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 3.0) + 1.0/6.0*x[13]*(-7.0*x[0] - 7.0*x[1] - 7.0*x[2] - 7.0*x[3] - 7.0*x[4] - 7.0*x[5] - 7.0*x[6] - 7.0*x[7] - 7.0*x[8] - 7.0*x[9] + 3.0) - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0; - p[1] = x[10]*x[1] - x[10] + 7.0/6.0*x[11]*x[1] - 0.5*x[11] - 1.0/6.0*x[12]*x[1] + 7.0/6.0*x[13]*x[1] - 0.5*x[13] + x[1]; - p[2] = x[0]*x[10] + 7.0/6.0*x[0]*x[11] - 1.0/6.0*x[0]*x[12] + 7.0/6.0*x[0]*x[13] + x[0] - x[10]; - p[3] = x[10]*x[2] + 7.0/6.0*x[11]*x[2] - 1.0/6.0*x[12]*x[2] - 0.5*x[12] + 7.0/6.0*x[13]*x[2] + x[2]; - p[4] = x[10]*x[3] + 7.0/6.0*x[11]*x[3] - 1.0/6.0*x[12]*x[3] + 7.0/6.0*x[13]*x[3] + x[3]; - p[5] = x[10]*x[4] + 7.0/6.0*x[11]*x[4] - x[11] - 1.0/6.0*x[12]*x[4] + 7.0/6.0*x[13]*x[4] + x[4]; - p[6] = x[10]*x[5] + 7.0/6.0*x[11]*x[5] - 1.0/6.0*x[12]*x[5] + 7.0/6.0*x[13]*x[5] + x[5]; - p[7] = x[10]*x[6] + 7.0/6.0*x[11]*x[6] - 1.0/6.0*x[12]*x[6] + 7.0/6.0*x[13]*x[6] + x[6]; - p[8] = x[10]*x[7] + 7.0/6.0*x[11]*x[7] - 1.0/6.0*x[12]*x[7] + 7.0/6.0*x[13]*x[7] + x[7]; - p[9] = x[10]*x[8] + 7.0/6.0*x[11]*x[8] - 1.0/6.0*x[12]*x[8] + 7.0/6.0*x[13]*x[8] - x[13] + x[8]; - p[10] = x[10]; - p[11] = x[11]; - p[12] = x[12]; - p[13] = x[13]; - p[14] = x[10]*x[9] + 7.0/6.0*x[11]*x[9] - 1.0/6.0*x[12]*x[9] + 7.0/6.0*x[13]*x[9] + x[9]; -}
    - - -
    [docs]/** - Endmember fraction of fl -*/ -void px_alk_fl(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] =-x[0] - x[1] - x[2] + 1.0; - p[1] = x[0]; - p[2] = x[1]; - p[3] = x[2]; -}
    - - -
    [docs]/** - Endmember fraction of fsp -*/ -void px_alk_fsp(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] =-x[0] - x[1] + 1.0; - p[1] = x[0]; - p[2] = x[1]; -}
    - - -
    [docs]/** - Endmember fraction of spn -*/ -void px_alk_spn(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] - x[2] + 1.0/3.0*x[3] + 2.0/3.0*x[4] + 1.0/3.0; - p[1] = -2.0/3.0*x[0]*x[3] - 2.0/3.0*x[0] + 2.0/3.0*x[3] - 2.0/3.0*x[4] + 2.0/3.0; - p[2] = 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] + 1.0/3.0*x[1]*x[2] + 1.0/3.0*x[1]*x[3] - 1.0/3.0*x[1] - x[3] + 2.0/3.0*x[5] + 2.0/3.0*x[6]; - p[3] = 2.0/3.0*x[0]*x[3] + 2.0/3.0*x[0] + 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] - x[3] - 2.0/3.0*x[5] - 2.0/3.0*x[6]; - p[4] = -1.0/3.0*x[1]*x[2] - 1.0/3.0*x[1]*x[3] + 1.0/3.0*x[1] - 2.0/3.0*x[6]; - p[5] = -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] + 2.0/3.0*x[6]; - p[6] = x[2]; - p[7] = x[3]; -}
    - - -
    [docs]/** - Endmember fraction of g -*/ -void px_alk_g(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[0]*x[1] - x[0] - x[1] - x[3] - 4.0*x[4] + 1.0; - p[1] =-x[0]*x[1] + x[0]; - p[2] = x[1] - x[2]; - p[3] = x[2]; - p[4] = x[3]; - p[5] = 4.0*x[4]; -}
    - - -
    [docs]/** - Endmember fraction of ol -*/ -void px_alk_ol(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[1]; - p[1] = x[0] - x[2]; - p[2] = x[0]*x[1] - x[0] - x[1] - x[2] + 1.0; - p[3] =-x[0]*x[1] + 2.0*x[2]; -}
    - - -
    [docs]/** - Endmember fraction of opx -*/ -void px_alk_opx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[0]*x[2] + x[0]*x[7] - x[0] - x[1]*x[3] - x[1] - x[2] + x[3]*x[5] - x[3]*x[7] + x[3] - x[7] + 1.0; - p[1] =-x[0]*x[1] + x[0]*x[5] - x[0]*x[7] + x[0] - x[1]*x[3] + x[3]*x[5] - x[3]*x[7] + x[3]; - p[2] = x[0]*x[1] - x[0]*x[2] - x[0]*x[5] + 2.0*x[1]*x[3] - 2.0*x[3]*x[5] + 2.0*x[3]*x[7] - 2.0*x[3]; - p[3] = x[2]; - p[4] = x[1] - x[4] - 2.0*x[5] - x[6]; - p[5] = x[6]; - p[6] = 2.0*x[5]; - p[7] = x[4]; - p[8] = x[7]; -}
    - - -
    [docs]/** - Endmember fraction of cpx -*/ -void px_alk_cpx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] =-x[1] - x[2] - x[3] - x[8] + 1.0; - p[1] =-x[0]*x[1] - x[0]*x[3] + x[0]*x[7] - x[0]*x[8] + x[0] - x[1]*x[4] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]; - p[2] = x[1] - x[5] - x[6] - 2.0*x[7]; - p[3] = x[6]; - p[4] = x[5]; - p[5] = 2.0*x[7]; - p[6] = x[3]; - p[7] =-x[0]*x[2] - x[1]*x[4] + x[2] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]; - p[8] = x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0]*x[7] + x[0]*x[8] - x[0] + 2.0*x[1]*x[4] + 2.0*x[3]*x[4] - 2.0*x[4]*x[7] + 2.0*x[4]*x[8] - 2.0*x[4]; - p[9] = x[8]; -}
    - - -
    [docs]/** - Endmember fraction of ilm -*/ -void px_alk_ilm(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[2]; - p[1] =-x[0]*x[1] + x[0] - x[2]; - p[2] = 1.0 - x[0]; - p[3] =-x[2] + x[3]; - p[4] = x[0]*x[1] + x[2] - x[3]; -}
    - - -
    [docs]/** - Endmember fraction of ness -*/ -void px_alk_ness(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = 0.25*x[0]*x[1] - x[0] + 0.75*x[1]*x[4] - x[1] - 0.75*x[2] - x[3] + 1.0; - p[1] = x[0] - 3.0*x[4]; - p[2] = -0.25*x[0]*x[1] - 0.75*x[1]*x[4] + x[1] - 0.25*x[2]; - p[3] = x[2]; - p[4] = 3.0*x[4]; - p[5] = x[3]; -}
    - - -
    [docs]/** - Endmember fraction of lct -*/ -void px_alk_lct(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[0]; - p[1] = 1.0 - x[0]; -}
    - - -
    [docs]/** - Endmember fraction of kals -*/ -void px_alk_kals(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = 1.0 - x[0]; - p[1] = x[0]; -}
    - - -
    [docs]/** - Endmember fraction of mel -*/ -void px_alk_mel(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = -2.0*x[1] + x[2]; - p[1] = x[0]*x[2] + x[0]*x[3] - x[0] - x[2] - x[3] + 1.0; - p[2] =-x[0]*x[2] - x[0]*x[3] + x[0]; - p[3] = 2.0*x[1]; - p[4] = x[3]; -}
    - - -
    [docs]/** - Endmember fraction of hb -*/ -void px_alk_hb(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] =-x[1] + x[2] - 0.5*x[3] + x[5] - x[6] - x[7]; - p[1] = x[1] - x[2] - 0.5*x[3] + x[6]; - p[2] =-x[3]*x[4] + x[3]; - p[3] = x[2] - x[6]; - p[4] = x[0]*x[2] + x[0]*x[5] - x[0] + x[1]*x[9] - x[2] - x[5] + x[6]*x[9] + x[7]*x[9] - 1.5*x[8] - x[9] + 1.0; - p[5] =-x[0]*x[1] + x[0]*x[2] + x[0]*x[5] - x[0]*x[6] - x[0]*x[7] + x[0] + 2.0*x[1]*x[9] + 2.0*x[6]*x[9] + 2.0*x[7]*x[9] - 2.5*x[8] - 2.0*x[9]; - p[6] =-x[0]*x[2] - x[0]*x[5] - x[1]*x[9] - x[6]*x[9] - x[7]*x[9] + 2.5*x[8] + x[9]; - p[7] = x[0]*x[1] - x[0]*x[2] - x[0]*x[5] + x[0]*x[6] + x[0]*x[7] - 2.0*x[1]*x[9] - 2.0*x[6]*x[9] - 2.0*x[7]*x[9] + 1.5*x[8] + 2.0*x[9]; - p[8] = x[6]; - p[9] = x[3]*x[4]; - p[10] = x[7]; -}
    - - -
    [docs]/** - Endmember fraction of bi -*/ -void px_alk_bi(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0] - x[1] - x[2] - x[3] - 2.0/3.0*x[4] + 1.0; - p[1] = x[0] - 1.0/3.0*x[4]; - p[2] =-x[0]*x[1] - x[0]*x[2] - x[0]*x[3] + x[4]; - p[3] = x[1]; - p[4] = x[3]; - p[5] = x[2]; -}
    - - -
    [docs]/** - Endmember fraction of ep -*/ -void px_alk_ep(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] =-x[0] - x[1] + 1.0; - p[1] = 2.0*x[1]; - p[2] = x[0] - x[1]; -}
    - - -
    [docs]/** - Endmember fraction of cd -*/ -void px_alk_cd(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] =-x[0] - x[1] + 1.0; - p[1] = x[0]; - p[2] = x[1]; -}
    - - -
    [docs]/** - Objective function of liq -*/ -double obj_alk_liq(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_liq(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = -x[0] + x[10]*(-1.0*x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0) + 1.0/6.0*x[11]*(-7.0*x[0] - 7.0*x[1] - 7.0*x[2] - 7.0*x[3] - 7.0*x[4] - 7.0*x[5] - 7.0*x[6] - 7.0*x[7] - 7.0*x[8] - 7.0*x[9] + 3.0) + 1.0/6.0*x[12]*(x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 3.0) + 1.0/6.0*x[13]*(-7.0*x[0] - 7.0*x[1] - 7.0*x[2] - 7.0*x[3] - 7.0*x[4] - 7.0*x[5] - 7.0*x[6] - 7.0*x[7] - 7.0*x[8] - 7.0*x[9] + 3.0) - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0; - sf[1] = x[10]*x[1] - x[10] + 7.0/6.0*x[11]*x[1] - 0.5*x[11] - 1.0/6.0*x[12]*x[1] + 7.0/6.0*x[13]*x[1] - 0.5*x[13] + x[1]; - sf[2] = x[0]*x[10] + 7.0/6.0*x[0]*x[11] - 1.0/6.0*x[0]*x[12] + 7.0/6.0*x[0]*x[13] + x[0] - x[10]; - sf[3] = x[10]*x[4] + 7.0/6.0*x[11]*x[4] - x[11] - 1.0/6.0*x[12]*x[4] + 7.0/6.0*x[13]*x[4] + x[4]; - sf[4] = x[10]*x[5] + 7.0/6.0*x[11]*x[5] - 1.0/6.0*x[12]*x[5] + 7.0/6.0*x[13]*x[5] + x[5]; - sf[5] = x[10]*x[6] + 7.0/6.0*x[11]*x[6] - 1.0/6.0*x[12]*x[6] + 7.0/6.0*x[13]*x[6] + x[6]; - sf[6] = x[10]*x[7] + 7.0/6.0*x[11]*x[7] - 1.0/6.0*x[12]*x[7] + 7.0/6.0*x[13]*x[7] + x[7]; - sf[7] = x[10]*x[8] + 7.0/6.0*x[11]*x[8] - 1.0/6.0*x[12]*x[8] + 7.0/6.0*x[13]*x[8] - x[13] + x[8]; - sf[8] = x[11]; - sf[9] = x[10]; - sf[10] = x[12]; - sf[11] = x[13]; - sf[12] = x[10]*(x[2] + x[3]) + 7.0/6.0*x[11]*(x[2] + x[3]) - 1.0/6.0*x[12]*(x[2] + x[3]) - 0.5*x[12] + 7.0/6.0*x[13]*(x[2] + x[3]) + x[2] + x[3]; - sf[13] = -x[10]*x[9] - 7.0/6.0*x[11]*x[9] + 1.0/6.0*x[12]*x[9] - 7.0/6.0*x[13]*x[9] - x[9] + 1.0; - sf[14] = x[10]*x[9] + 7.0/6.0*x[11]*x[9] - 1.0/6.0*x[12]*x[9] + 7.0/6.0*x[13]*x[9] + x[9]; - sf[15] = -x[10]*x[9] - 7.0/6.0*x[11]*x[9] + 1.0/6.0*x[12]*x[9] - 7.0/6.0*x[13]*x[9] - x[9] + 1.0; - sf[16] = -2.0*x[12] + 4.0*x[2]*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0); - sf[17] = 4.0*x[3]*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0); - sf[18] = x[0]*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0) - x[10]; - sf[19] = -x[10] - 0.5*x[11] - 0.5*x[13] + x[1]*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0); - sf[20] = -2.0*x[10] - 0.5*x[11] - 2.0*x[12] - 0.5*x[13] + (x[0] + x[1] + 4.0*x[2] + 4.0*x[3])*(x[10] + 7.0/6.0*x[11] - 1.0/6.0*x[12] + 7.0/6.0*x[13] + 1.0); - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*1.0/sf[13]*cpow(sf[15], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[19]*sf[1]*1.0/sf[20])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[18]*1.0/sf[20]*sf[2])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[12]*1.0/sf[13]*cpow(sf[15], 2.0)*cpow(sf[16], 4.0)*cpow(sf[20], -4.0))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(sf[12]*1.0/sf[13]*cpow(sf[15], 2.0)*cpow(sf[17], 4.0)*cpow(sf[20], -4.0))) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[3])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[4] + d_em[6])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[5] + d_em[7])) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[6])) + mu_Gex[8]; - mu[9] = gb[9] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[7])) + mu_Gex[9]; - mu[10] = gb[10] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[9])) + mu_Gex[10]; - mu[11] = gb[11] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[8])) + mu_Gex[11]; - mu[12] = gb[12] + R*T*creal(clog(sf[10]*1.0/sf[13]*cpow(sf[15], 2.0))) + mu_Gex[12]; - mu[13] = gb[13] + R*T*creal(clog(sf[11]*1.0/sf[13]*cpow(sf[15], 2.0))) + mu_Gex[13]; - mu[14] = gb[14] + R*T*creal(clog(cpow(sf[14], 2.0))) + mu_Gex[14]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_liq(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of fl -*/ -double obj_alk_fl(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_alk_fl(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = -x[0] - x[1] - x[2] + 1.0; - sf[1] = x[0]; - sf[2] = x[1]; - sf[3] = x[2]; - sf[4] = 1.0 - x[2]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[4])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sf[1]*sf[4])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[2]*sf[4])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(cpow(sf[3], 2.0))) + mu_Gex[3]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_fl(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of fsp -*/ -double obj_alk_fsp(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_alk_fsp(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = -x[0] - x[1] + 1.0; - sf[1] = x[0]; - sf[2] = x[1]; - sf[3] = 0.25*x[0] + 0.25; - sf[4] = 0.75 - 0.25*x[0]; - - - mu[0] = gb[0] + R*T*creal(clog(1.7548*sf[0]*cpow(sf[3], 0.25)*cpow(sf[4], 0.75))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*sf[1]*sqrt(sf[3])*sqrt(sf[4]))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(1.7548*sf[2]*cpow(sf[3], 0.25)*cpow(sf[4], 0.75))) + mu_Gex[2]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_fsp(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of spn -*/ -double obj_alk_spn(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_spn(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] + 1.0/3.0*x[3] + 2.0/3.0*x[4] + 1.0/3.0; - sf[1] = 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] + 2.0/3.0*x[5]; - sf[2] = 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] - 1.0/3.0*x[3] - 2.0/3.0*x[4] - 2.0/3.0*x[5] - 2.0/3.0*x[6] + 2.0/3.0; - sf[3] = -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] + 2.0/3.0*x[6]; - sf[4] = -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] + 1.0/3.0*x[3] - 1.0/3.0*x[4] + 1.0/3.0; - sf[5] = 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] - 1.0/3.0*x[5]; - sf[6] = 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] - x[2] - 5.0/6.0*x[3] + 1.0/3.0*x[4] + 1.0/3.0*x[5] + 1.0/3.0*x[6] + 2.0/3.0; - sf[7] = -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] - 1.0/3.0*x[6]; - sf[8] = x[2]; - sf[9] = 0.5*x[3]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[6])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*sf[2]*sqrt(sf[4])*sqrt(sf[6]))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[1]*sf[6])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(2.0*sf[2]*sqrt(sf[5])*sqrt(sf[6]))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(sf[1]*sf[7] + d_em[4])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(2.0*sf[3]*sqrt(sf[5])*sqrt(sf[7]) + d_em[5])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(sf[0]*sf[8] + d_em[6])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(2.0*sf[1]*sqrt(sf[5])*sqrt(sf[9]))) + mu_Gex[7]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_spn(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of g -*/ -double obj_alk_g(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_g(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] - x[0] - x[1] + 1.0; - sf[1] = -x[0]*x[1] + x[0]; - sf[2] = x[1]; - sf[3] = -x[2] - x[3] - 2.0*x[4] + 1.0; - sf[4] = x[3]; - sf[5] = x[2]; - sf[6] = x[4]; - sf[7] = x[4]; - - - mu[0] = gb[0] + R*T*creal(clog(cpow(sf[0], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(cpow(sf[1], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(cpow(sf[2], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(cpow(sf[2], 3.0)*cpow(sf[5], 2.0) + d_em[3])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(cpow(sf[0], 3.0)*cpow(sf[4], 2.0) + d_em[4])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(8.0*cpow(sf[0], 3.0)*sf[3]*sqrt(sf[6])*sqrt(sf[7]))) + mu_Gex[5]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_g(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of ol -*/ -double obj_alk_ol(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_alk_ol(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = -x[0] + x[2] + 1.0; - sf[1] = x[0] - x[2]; - sf[2] = x[0]*x[1] - x[0] - x[1] - x[2] + 1.0; - sf[3] = -x[0]*x[1] + x[0] + x[2]; - sf[4] = x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[4])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sf[1]*sf[3])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[0]*sf[2])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[0]*sf[3])) + mu_Gex[3]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_ol(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of opx -*/ -double obj_alk_opx(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_opx(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] - x[0]*x[5] + x[0]*x[7] - x[0] + x[1]*x[3] - x[1] - x[3]*x[5] + x[3]*x[7] - x[3] + x[5] - x[7] + 1.0; - sf[1] = -x[0]*x[1] + x[0]*x[5] - x[0]*x[7] + x[0] - x[1]*x[3] + x[3]*x[5] - x[3]*x[7] + x[3]; - sf[2] = x[1] - x[4] - 2.0*x[5] - x[6] + x[7]; - sf[3] = x[4]; - sf[4] = x[6]; - sf[5] = x[5]; - sf[6] = x[0]*x[2] + x[0]*x[7] - x[0] - x[1]*x[3] - x[2] + x[3]*x[5] - x[3]*x[7] + x[3] - x[7] + 1.0; - sf[7] = -x[0]*x[2] - x[0]*x[7] + x[0] + x[1]*x[3] - x[3]*x[5] + x[3]*x[7] - x[3]; - sf[8] = x[2]; - sf[9] = x[7]; - sf[10] = 1.0 - 0.5*x[1]; - sf[11] = 0.5*x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[6])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sqrt(sf[10])*sf[1]*sf[7])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[7])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[8])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[2]*sf[6])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[4]*sf[6] + d_em[5])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(2.8284*sqrt(sf[0])*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sqrt(sf[5])*sf[6])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[3]*sf[6] + d_em[7])) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(sqrt(sf[10])*sf[2]*sf[9])) + mu_Gex[8]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_opx(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of cpx -*/ -double obj_alk_cpx(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_cpx(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] + x[0]*x[3] - x[0]*x[7] + x[0]*x[8] - x[0] + x[1]*x[4] - x[1] + x[3]*x[4] - x[3] - x[4]*x[7] + x[4]*x[8] - x[4] + x[7] - x[8] + 1.0; - sf[1] = -x[0]*x[1] - x[0]*x[3] + x[0]*x[7] - x[0]*x[8] + x[0] - x[1]*x[4] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]; - sf[2] = x[1] + x[3] - x[5] - x[6] - 2.0*x[7] + x[8]; - sf[3] = x[5]; - sf[4] = x[6]; - sf[5] = x[7]; - sf[6] = -x[0]*x[2] - x[1]*x[4] + x[2] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]; - sf[7] = x[0]*x[2] + x[1]*x[4] + x[3]*x[4] - x[4]*x[7] + x[4]*x[8] - x[4]; - sf[8] = -x[2] - x[3] - x[8] + 1.0; - sf[9] = x[3]; - sf[10] = x[8]; - sf[11] = 1.0 - 0.5*x[1]; - sf[12] = 0.5*x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[8])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sqrt(sf[11])*sf[1]*sf[7])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[2]*sf[8])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[4]*sf[8] + d_em[3])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[3]*sf[8] + d_em[4])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(2.8284*sqrt(sf[0])*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sqrt(sf[5])*sf[8])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(sqrt(sf[11])*sf[2]*sf[9])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[6])) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[7])) + mu_Gex[8]; - mu[9] = gb[9] + R*T*creal(clog(sf[10]*sqrt(sf[11])*sf[2])) + mu_Gex[9]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_cpx(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of ilm -*/ -double obj_alk_ilm(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_ilm(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = -0.5*x[0]*x[1] + 0.5*x[0] + 0.5*x[2]; - sf[1] = 0.5*x[0] - 0.5*x[3]; - sf[2] = 1.0 - x[0]; - sf[3] = 0.5*x[0]*x[1] - 0.5*x[2] + 0.5*x[3]; - sf[4] = -0.5*x[0]*x[1] + 0.5*x[0] - 0.5*x[2]; - sf[5] = 0.5*x[0] + 0.5*x[3]; - sf[6] = 1.0 - x[0]; - sf[7] = 0.5*x[0]*x[1] + 0.5*x[2] - 0.5*x[3]; - - - mu[0] = gb[0] + R*T*creal(clog(sqrt(sf[0])*sqrt(sf[5]))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*cpow(sf[0], 0.25)*cpow(sf[1], 0.25)*cpow(sf[4], 0.25)*cpow(sf[5], 0.25))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sqrt(sf[2])*sqrt(sf[6]) + d_em[2])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sqrt(sf[3])*sqrt(sf[5]))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(2.0*cpow(sf[1], 0.25)*cpow(sf[3], 0.25)*cpow(sf[5], 0.25)*cpow(sf[7], 0.25))) + mu_Gex[4]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_ilm(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of ness -*/ -double obj_alk_ness(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_ness(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = 0.25*x[0]*x[1] + 0.75*x[1]*x[4] - x[1] + 0.25*x[2] - x[4] + 1.0; - sf[1] = -0.25*x[0]*x[1] - 0.75*x[1]*x[4] + x[1] - 0.25*x[2]; - sf[2] = x[4]; - sf[3] = 0.25*x[0]*x[1] - x[0] + 0.75*x[1]*x[4] - x[1] - 0.75*x[2] + 1.0; - sf[4] = -0.25*x[0]*x[1] - 0.75*x[1]*x[4] + x[1] + 0.75*x[2]; - sf[5] = x[0]; - sf[6] = -0.25*x[0] - x[3] + 0.75*x[4] + 1.0; - sf[7] = 0.25*x[0] - 0.75*x[4]; - sf[8] = x[3]; - - - mu[0] = gb[0] + R*T*creal(clog(cpow(sf[0], 3.0)*sf[3]*cpow(sf[6], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(3.0792*cpow(sf[0], 3.0)*sf[5]*cpow(sf[6], 1.5)*sqrt(sf[7]))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(cpow(sf[1], 3.0)*sf[4]*cpow(sf[6], 2.0))) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(cpow(sf[0], 3.0)*sf[4]*cpow(sf[6], 2.0))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(6.75*cpow(sf[0], 2.0)*sf[2]*sf[5]*cpow(sf[6], 2.0))) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(cpow(sf[0], 3.0)*sf[3]*cpow(sf[8], 2.0) + d_em[5])) + mu_Gex[5]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_ness(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of lct -*/ -double obj_alk_lct(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_alk_lct(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]; - sf[1] = 1.0 - x[0]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sf[1])) + mu_Gex[1]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_lct(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of kals -*/ -double obj_alk_kals(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_alk_kals(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]; - sf[1] = 1.0 - x[0]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[1])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sf[0])) + mu_Gex[1]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_kals(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of mel -*/ -double obj_alk_mel(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_mel(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = x[1]; - sf[1] = 1.0 - x[1]; - sf[2] = x[0]*x[2] + x[0]*x[3] - x[0] - x[2] - x[3] + 1.0; - sf[3] = -x[0]*x[2] - x[0]*x[3] + x[0]; - sf[4] = x[2]; - sf[5] = x[3]; - sf[6] = -x[1] + 0.5*x[2] + 0.5*x[3]; - sf[7] = x[1] - 0.5*x[2] - 0.5*x[3] + 1.0; - - - mu[0] = gb[0] + R*T*creal(clog(2.0*cpow(sf[1], 2.0)*sf[4]*sqrt(sf[6])*sqrt(sf[7]))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(cpow(sf[1], 2.0)*sf[2]*sf[7])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(cpow(sf[1], 2.0)*sf[3]*sf[7])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(4.0*sf[0]*sf[1]*sf[4]*sf[7])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(2.0*cpow(sf[1], 2.0)*sf[5]*sqrt(sf[6])*sqrt(sf[7]) + d_em[4])) + mu_Gex[4]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_mel(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of hb -*/ -double obj_alk_hb(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_hb(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = 1.0 - x[3]; - sf[1] = -x[3]*x[4] + x[3]; - sf[2] = x[3]*x[4]; - sf[3] = -x[0] + x[8] + 1.0; - sf[4] = x[0] - x[8]; - sf[5] = x[0]*x[1] + x[0]*x[6] + x[0]*x[7] - x[0] - x[1]*x[9] - x[1] - x[6]*x[9] - x[6] - x[7]*x[9] - x[7] + x[9] + 1.0; - sf[6] = -x[0]*x[1] - x[0]*x[6] - x[0]*x[7] + x[0] + x[1]*x[9] + x[6]*x[9] + x[7]*x[9] - x[9]; - sf[7] = x[1]; - sf[8] = x[6]; - sf[9] = x[7]; - sf[10] = x[5]; - sf[11] = x[0]*x[2] + x[0]*x[5] - x[0] + x[1]*x[9] - x[2] - x[5] + x[6]*x[9] + x[7]*x[9] - 1.5*x[8] - x[9] + 1.0; - sf[12] = -x[0]*x[2] - x[0]*x[5] + x[0] - x[1]*x[9] - x[6]*x[9] - x[7]*x[9] + 1.5*x[8] + x[9]; - sf[13] = x[2]; - sf[14] = -0.5*x[1] + 0.5*x[2] - 0.25*x[3] - 0.5*x[6] - 0.5*x[7] + 1.0; - sf[15] = 0.5*x[1] - 0.5*x[2] + 0.25*x[3] + 0.5*x[6] + 0.5*x[7]; - sf[16] = 1.0 - x[7]; - sf[17] = x[7]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*cpow(sf[10], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*sf[0]*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[7], 2.0))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(8.0*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*sf[1]*cpow(sf[3], 3.0)*sf[5]*sf[7])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[0]*cpow(sf[13], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[7], 2.0))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(sf[0]*cpow(sf[11], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(sf[0]*cpow(sf[12], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[4], 3.0)*cpow(sf[6], 2.0))) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(sf[0]*cpow(sf[12], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[6], 2.0))) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(sf[0]*cpow(sf[12], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[4], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(sf[0]*cpow(sf[13], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[8], 2.0) + d_em[8])) + mu_Gex[8]; - mu[9] = gb[9] + R*T*creal(clog(8.0*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*sf[2]*cpow(sf[3], 3.0)*sf[5]*sf[7])) + mu_Gex[9]; - mu[10] = gb[10] + R*T*creal(clog(2.0*sf[0]*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[17], 2.0)*cpow(sf[3], 3.0)*cpow(sf[9], 2.0))) + mu_Gex[10]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_hb(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of bi -*/ -double obj_alk_bi(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_bi(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0] - x[1] - x[2] - x[3] - 2.0/3.0*x[4] + 1.0; - sf[1] = -x[0]*x[1] - x[0]*x[2] - x[0]*x[3] + x[0] + 2.0/3.0*x[4]; - sf[2] = x[2]; - sf[3] = x[3]; - sf[4] = x[1]; - sf[5] = -x[0] + 1.0/3.0*x[4] + 1.0; - sf[6] = x[0] - 1.0/3.0*x[4]; - sf[7] = -0.5*x[1] - 0.5*x[2] + 0.5; - sf[8] = 0.5*x[1] + 0.5*x[2] + 0.5; - sf[9] = 1.0 - x[3]; - sf[10] = x[3]; - - - mu[0] = gb[0] + R*T*creal(clog(4.0*sf[0]*cpow(sf[5], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(4.0*sf[1]*cpow(sf[6], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(4.0*sf[1]*cpow(sf[5], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[4]*cpow(sf[5], 2.0)*cpow(sf[8], 2.0)*cpow(sf[9], 2.0))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(4.0*cpow(sf[10], 2.0)*sf[3]*cpow(sf[5], 2.0)*sf[7]*sf[8])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(sf[2]*cpow(sf[5], 2.0)*cpow(sf[8], 2.0)*cpow(sf[9], 2.0) + d_em[5])) + mu_Gex[5]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_bi(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of ep -*/ -double obj_alk_ep(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_alk_ep(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = x[0] - x[1]; - sf[1] = -x[0] + x[1] + 1.0; - sf[2] = x[0] + x[1]; - sf[3] = -x[0] - x[1] + 1.0; - - mu[0] = gb[0] + R*T*creal(clog(sf[1]*sf[3])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sf[1]*sf[2] + d_em[1])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[0]*sf[2] + d_em[2])) + mu_Gex[2]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_ep(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of cd -*/ -double obj_alk_cd(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_alk_cd(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = x[0]; - sf[1] = 1.0 - x[0]; - sf[2] = x[1]; - sf[3] = 1.0 - x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(cpow(sf[1], 2.0)*sf[3])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(cpow(sf[0], 2.0)*sf[3])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(cpow(sf[1], 2.0)*sf[2])) + mu_Gex[2]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_alk_cd(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -/**************************************************************************************/ -/**************************************************************************************/ -/*********************IGNEOUS DRY DATABASE (Green et al., 2023)************************/ -/**************************************************************************************/ -/**************************************************************************************/ - -
    [docs]/** - Update dpdx matrix of liq -*/ -void dpdx_igd_liq(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][1] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][2] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][3] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][4] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][5] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][6] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][7] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][8] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][9] = - x[10] - 2./3.*x[11] + 1./6.*x[12] - 1./3.*x[13] - 1.0; dp_dx[0][10] = - x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0; dp_dx[0][11] = -2./3.*x[0] - 2./3.*x[1] - 2./3.*x[2] - 2./3.*x[3] - 2./3.*x[4] - 2./3.*x[5] - 2./3.*x[6] - 2./3.*x[7] - 2./3.*x[8] - 2./3.*x[9]; dp_dx[0][12] = 1./6.*x[0] + 1./6.*x[1] + 1./6.*x[2] + 1./6.*x[3] + 1./6.*x[4] + 1./6.*x[5] + 1./6.*x[6] + 1./6.*x[7] + 1./6.*x[8] + 1./6.*x[9] - 0.5; dp_dx[0][13] = -1./3.*x[0] - 1./3.*x[1] - 1./3.*x[2] - 1./3.*x[3] - 1./3.*x[4] - 1./3.*x[5] - 1./3.*x[6] - 1./3.*x[7] - 1./3.*x[8] - 1./3.*x[9]; - dp_dx[1][0] = 0.0; dp_dx[1][1] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; dp_dx[1][7] = 0.0; dp_dx[1][8] = 0.0; dp_dx[1][9] = 0.0; dp_dx[1][10] = x[1] - 1.0; dp_dx[1][11] = 2./3.*x[1]; dp_dx[1][12] = -1./6.*x[1]; dp_dx[1][13] = 1./3.*x[1]; - dp_dx[2][0] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; dp_dx[2][7] = 0.0; dp_dx[2][8] = 0.0; dp_dx[2][9] = 0.0; dp_dx[2][10] = x[0] - 1.0; dp_dx[2][11] = 2./3.*x[0]; dp_dx[2][12] = -1./6.*x[0]; dp_dx[2][13] = 1./3.*x[0]; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; dp_dx[3][7] = 0.0; dp_dx[3][8] = 0.0; dp_dx[3][9] = 0.0; dp_dx[3][10] = x[2]; dp_dx[3][11] = 2./3.*x[2]; dp_dx[3][12] = -1./6.*x[2] - 0.5; dp_dx[3][13] = 1./3.*x[2]; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = 0.0; dp_dx[4][7] = 0.0; dp_dx[4][8] = 0.0; dp_dx[4][9] = 0.0; dp_dx[4][10] = x[3]; dp_dx[4][11] = 2./3.*x[3]; dp_dx[4][12] = -1./6.*x[3]; dp_dx[4][13] = 1./3.*x[3]; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 0.0; dp_dx[5][7] = 0.0; dp_dx[5][8] = 0.0; dp_dx[5][9] = 0.0; dp_dx[5][10] = x[4]; dp_dx[5][11] = 2./3.*x[4] - 1.0; dp_dx[5][12] = -1./6.*x[4]; dp_dx[5][13] = 1./3.*x[4]; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[6][6] = 0.0; dp_dx[6][7] = 0.0; dp_dx[6][8] = 0.0; dp_dx[6][9] = 0.0; dp_dx[6][10] = x[5]; dp_dx[6][11] = 2./3.*x[5]; dp_dx[6][12] = -1./6.*x[5]; dp_dx[6][13] = 1./3.*x[5]; - dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 0.0; dp_dx[7][4] = 0.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[7][7] = 0.0; dp_dx[7][8] = 0.0; dp_dx[7][9] = 0.0; dp_dx[7][10] = x[6]; dp_dx[7][11] = 2./3.*x[6]; dp_dx[7][12] = -1./6.*x[6]; dp_dx[7][13] = 1./3.*x[6]; - dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 0.0; dp_dx[8][7] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[8][8] = 0.0; dp_dx[8][9] = 0.0; dp_dx[8][10] = x[7]; dp_dx[8][11] = 2./3.*x[7]; dp_dx[8][12] = -1./6.*x[7]; dp_dx[8][13] = 1./3.*x[7]; - dp_dx[9][0] = 0.0; dp_dx[9][1] = 0.0; dp_dx[9][2] = 0.0; dp_dx[9][3] = 0.0; dp_dx[9][4] = 0.0; dp_dx[9][5] = 0.0; dp_dx[9][6] = 0.0; dp_dx[9][7] = 0.0; dp_dx[9][8] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[9][9] = 0.0; dp_dx[9][10] = x[8]; dp_dx[9][11] = 2./3.*x[8]; dp_dx[9][12] = -1./6.*x[8]; dp_dx[9][13] = 1./3.*x[8] - 1.0; - dp_dx[10][0] = 0.0; dp_dx[10][1] = 0.0; dp_dx[10][2] = 0.0; dp_dx[10][3] = 0.0; dp_dx[10][4] = 0.0; dp_dx[10][5] = 0.0; dp_dx[10][6] = 0.0; dp_dx[10][7] = 0.0; dp_dx[10][8] = 0.0; dp_dx[10][9] = 0.0; dp_dx[10][10] = 1.0; dp_dx[10][11] = 0.0; dp_dx[10][12] = 0.0; dp_dx[10][13] = 0.0; - dp_dx[11][0] = 0.0; dp_dx[11][1] = 0.0; dp_dx[11][2] = 0.0; dp_dx[11][3] = 0.0; dp_dx[11][4] = 0.0; dp_dx[11][5] = 0.0; dp_dx[11][6] = 0.0; dp_dx[11][7] = 0.0; dp_dx[11][8] = 0.0; dp_dx[11][9] = 0.0; dp_dx[11][10] = 0.0; dp_dx[11][11] = 1.0; dp_dx[11][12] = 0.0; dp_dx[11][13] = 0.0; - dp_dx[12][0] = 0.0; dp_dx[12][1] = 0.0; dp_dx[12][2] = 0.0; dp_dx[12][3] = 0.0; dp_dx[12][4] = 0.0; dp_dx[12][5] = 0.0; dp_dx[12][6] = 0.0; dp_dx[12][7] = 0.0; dp_dx[12][8] = 0.0; dp_dx[12][9] = 0.0; dp_dx[12][10] = 0.0; dp_dx[12][11] = 0.0; dp_dx[12][12] = 1.0; dp_dx[12][13] = 0.0; - dp_dx[13][0] = 0.0; dp_dx[13][1] = 0.0; dp_dx[13][2] = 0.0; dp_dx[13][3] = 0.0; dp_dx[13][4] = 0.0; dp_dx[13][5] = 0.0; dp_dx[13][6] = 0.0; dp_dx[13][7] = 0.0; dp_dx[13][8] = 0.0; dp_dx[13][9] = 0.0; dp_dx[13][10] = 0.0; dp_dx[13][11] = 0.0; dp_dx[13][12] = 0.0; dp_dx[13][13] = 1.0; - dp_dx[14][0] = 0.0; dp_dx[14][1] = 0.0; dp_dx[14][2] = 0.0; dp_dx[14][3] = 0.0; dp_dx[14][4] = 0.0; dp_dx[14][5] = 0.0; dp_dx[14][6] = 0.0; dp_dx[14][7] = 0.0; dp_dx[14][8] = 0.0; dp_dx[14][9] = x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0; dp_dx[14][10] = x[9]; dp_dx[14][11] = 2./3.*x[9]; dp_dx[14][12] = -1./6.*x[9]; dp_dx[14][13] = 1./3.*x[9]; -}
    - - -
    [docs]/** - Update dpdx matrix of fl -*/ -void dpdx_igd_fl(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; dp_dx[0][2] = -1.0; - dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0; dp_dx[2][2] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.0; -}
    - - -
    [docs]/** - Update dpdx matrix of fsp -*/ -void dpdx_igd_fsp(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; - dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0; -}
    - - -
    [docs]/** - Update dpdx matrix of spn -*/ -void dpdx_igd_spn(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1./3.*x[3] - 1./3.; dp_dx[0][1] = 0.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = 1./3. - 1./3.*x[0]; dp_dx[0][4] = 2./3.; dp_dx[0][5] = 0.0; dp_dx[0][6] = 0.0; - dp_dx[1][0] = -2./3.*x[3] - 2./3.; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 2./3. - 2./3.*x[0]; dp_dx[1][4] = -2./3.; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; - dp_dx[2][0] = 1./3.*x[3] + 1./3.; dp_dx[2][1] = 1./3.*x[2] + 1./3.*x[3] - 1./3.; dp_dx[2][2] = 1./3.*x[1]; dp_dx[2][3] = 1./3.*x[0] + 1./3.*x[1] - 1.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = 2./3.; dp_dx[2][6] = 2./3.; - dp_dx[3][0] = 2./3.*x[3] + 2./3.; dp_dx[3][1] = 2./3.*x[2] + 2./3.*x[3] - 2./3.; dp_dx[3][2] = 2./3.*x[1]; dp_dx[3][3] = 2./3.*x[0] + 2./3.*x[1] - 1.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = -2./3.; dp_dx[3][6] = -2./3.; - dp_dx[4][0] = 0.0; dp_dx[4][1] = -1./3.*x[2] - 1./3.*x[3] + 1./3.; dp_dx[4][2] = -1./3.*x[1]; dp_dx[4][3] = -1./3.*x[1]; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = -2./3.; - dp_dx[5][0] = 0.0; dp_dx[5][1] = -2./3.*x[2] - 2./3.*x[3] + 2./3.; dp_dx[5][2] = -2./3.*x[1]; dp_dx[5][3] = -2./3.*x[1]; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 2./3.; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 1.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 0.0; dp_dx[6][6] = 0.0; - dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 1.0; dp_dx[7][4] = 0.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 0.0; -}
    - - -
    [docs]/** - Update dpdx matrix of g -*/ -void dpdx_igd_g(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[1] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = 0.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = -4.0; - dp_dx[1][0] = 1.0 - x[1]; dp_dx[1][1] = - x[0]; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0; dp_dx[2][2] = -1.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.0; dp_dx[4][4] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 4.0; -}
    - - -
    [docs]/** - Update dpdx matrix of ol -*/ -void dpdx_igd_ol(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = 1.0; dp_dx[0][2] = 0.0; - dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = -1.0; - dp_dx[2][0] = x[1] - 1.0; dp_dx[2][1] = x[0] - 1.0; dp_dx[2][2] = -1.0; - dp_dx[3][0] = - x[1]; dp_dx[3][1] = - x[0]; dp_dx[3][2] = 2.0; -}
    - - -
    [docs]/** - Update dpdx matrix of opx -*/ -void dpdx_igd_opx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[2] + x[7] - 1.0; dp_dx[0][1] = - x[3] - 1.0; dp_dx[0][2] = x[0] - 1.0; dp_dx[0][3] = - x[1] + x[5] - x[7] + 1.0; dp_dx[0][4] = 0.0; dp_dx[0][5] = x[3]; dp_dx[0][6] = 0.0; dp_dx[0][7] = x[0] - x[3] - 1.0; - dp_dx[1][0] = - x[1] + x[5] - x[7] + 1.0; dp_dx[1][1] = - x[0] - x[3]; dp_dx[1][2] = 0.0; dp_dx[1][3] = - x[1] + x[5] - x[7] + 1.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = x[0] + x[3]; dp_dx[1][6] = 0.0; dp_dx[1][7] = - x[0] - x[3]; - dp_dx[2][0] = x[1] - x[2] - x[5]; dp_dx[2][1] = x[0] + 2.0*x[3]; dp_dx[2][2] = - x[0]; dp_dx[2][3] = 2.0*x[1] - 2.0*x[5] + 2.0*x[7] - 2.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = - x[0] - 2.0*x[3]; dp_dx[2][6] = 0.0; dp_dx[2][7] = 2.0*x[3]; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; dp_dx[3][7] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 1.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = -1.0; dp_dx[4][5] = -2.0; dp_dx[4][6] = -1.0; dp_dx[4][7] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 1.0; dp_dx[5][7] = 0.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 2.0; dp_dx[6][6] = 0.0; dp_dx[6][7] = 0.0; - dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 0.0; dp_dx[7][4] = 1.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 0.0; dp_dx[7][7] = 0.0; - dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 0.0; dp_dx[8][7] = 1.0; -}
    - - -
    [docs]/** - Update dpdx matrix of cpx -*/ -void dpdx_igd_cpx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = -1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = 0.0; dp_dx[0][5] = 0.0; dp_dx[0][6] = 0.0; dp_dx[0][7] = 0.0; dp_dx[0][8] = -1.0; - dp_dx[1][0] = - x[1] - x[3] + x[7] - x[8] + 1.0; dp_dx[1][1] = - x[0] - x[4]; dp_dx[1][2] = 0.0; dp_dx[1][3] = - x[0] - x[4]; dp_dx[1][4] = - x[1] - x[3] + x[7] - x[8] + 1.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; dp_dx[1][7] = x[0] + x[4]; dp_dx[1][8] = - x[0] - x[4]; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = -1.0; dp_dx[2][6] = -1.0; dp_dx[2][7] = -2.0; dp_dx[2][8] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 1.0; dp_dx[3][7] = 0.0; dp_dx[3][8] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 1.0; dp_dx[4][6] = 0.0; dp_dx[4][7] = 0.0; dp_dx[4][8] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 0.0; dp_dx[5][7] = 2.0; dp_dx[5][8] = 0.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 1.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 0.0; dp_dx[6][6] = 0.0; dp_dx[6][7] = 0.0; dp_dx[6][8] = 0.0; - dp_dx[7][0] = - x[2]; dp_dx[7][1] = - x[4]; dp_dx[7][2] = 1.0 - x[0]; dp_dx[7][3] = - x[4]; dp_dx[7][4] = - x[1] - x[3] + x[7] - x[8] + 1.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 0.0; dp_dx[7][7] = x[4]; dp_dx[7][8] = - x[4]; - dp_dx[8][0] = x[1] + x[2] + x[3] - x[7] + x[8] - 1.0; dp_dx[8][1] = x[0] + 2.0*x[4]; dp_dx[8][2] = x[0]; dp_dx[8][3] = x[0] + 2.0*x[4]; dp_dx[8][4] = 2.0*x[1] + 2.0*x[3] - 2.0*x[7] + 2.0*x[8] - 2.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 0.0; dp_dx[8][7] = - x[0] - 2.0*x[4]; dp_dx[8][8] = x[0] + 2.0*x[4]; - dp_dx[9][0] = 0.0; dp_dx[9][1] = 0.0; dp_dx[9][2] = 0.0; dp_dx[9][3] = 0.0; dp_dx[9][4] = 0.0; dp_dx[9][5] = 0.0; dp_dx[9][6] = 0.0; dp_dx[9][7] = 0.0; dp_dx[9][8] = 1.0; -}
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    [docs]/** - Update dpdx matrix of ilm -*/ -void dpdx_igd_ilm(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = 0.0; dp_dx[0][2] = 1.0; dp_dx[0][3] = 0.0; - dp_dx[1][0] = 1.0 - x[1]; dp_dx[1][1] = - x[0]; dp_dx[1][2] = -1.0; dp_dx[1][3] = 0.0; - dp_dx[2][0] = -1.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = -1.0; dp_dx[3][3] = 1.0; - dp_dx[4][0] = x[1]; dp_dx[4][1] = x[0]; dp_dx[4][2] = 1.0; dp_dx[4][3] = -1.0; -}
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    [docs]/** - Update dpdx matrix of hb -*/ -void dpdx_igd_hb(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = -1.0; dp_dx[0][2] = 1.0; dp_dx[0][3] = -0.50; dp_dx[0][4] = 0.0; dp_dx[0][5] = 1.0; dp_dx[0][6] = -1.0; dp_dx[0][7] = -1.0; dp_dx[0][8] = 0.0; dp_dx[0][9] = 0.0; - dp_dx[1][0] = 0.0; dp_dx[1][1] = 1.0; dp_dx[1][2] = -1.0; dp_dx[1][3] = -0.50; dp_dx[1][4] = 0.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 1.0; dp_dx[1][7] = 0.0; dp_dx[1][8] = 0.0; dp_dx[1][9] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 1.0 - x[4]; dp_dx[2][4] = - x[3]; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; dp_dx[2][7] = 0.0; dp_dx[2][8] = 0.0; dp_dx[2][9] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = -1.0; dp_dx[3][7] = 0.0; dp_dx[3][8] = 0.0; dp_dx[3][9] = 0.0; - dp_dx[4][0] = x[2] + x[5] - 1.0; dp_dx[4][1] = x[9]; dp_dx[4][2] = x[0] - 1.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = x[0] - 1.0; dp_dx[4][6] = x[9]; dp_dx[4][7] = x[9]; dp_dx[4][8] = -1.5; dp_dx[4][9] = x[1] + x[6] + x[7] - 1.0; - dp_dx[5][0] = - x[1] + x[2] + x[5] - x[6] - x[7] + 1.0; dp_dx[5][1] = - x[0] + 2.0*x[9]; dp_dx[5][2] = x[0]; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = x[0]; dp_dx[5][6] = - x[0] + 2.0*x[9]; dp_dx[5][7] = - x[0] + 2.0*x[9]; dp_dx[5][8] = -2.5; dp_dx[5][9] = 2.0*x[1] + 2.0*x[6] + 2.0*x[7] - 2.0; - dp_dx[6][0] = - x[2] - x[5]; dp_dx[6][1] = - x[9]; dp_dx[6][2] = - x[0]; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = - x[0]; dp_dx[6][6] = - x[9]; dp_dx[6][7] = - x[9]; dp_dx[6][8] = 2.5; dp_dx[6][9] = - x[1] - x[6] - x[7] + 1.0; - dp_dx[7][0] = x[1] - x[2] - x[5] + x[6] + x[7]; dp_dx[7][1] = x[0] - 2.0*x[9]; dp_dx[7][2] = - x[0]; dp_dx[7][3] = 0.0; dp_dx[7][4] = 0.0; dp_dx[7][5] = - x[0]; dp_dx[7][6] = x[0] - 2.0*x[9]; dp_dx[7][7] = x[0] - 2.0*x[9]; dp_dx[7][8] = 1.5; dp_dx[7][9] = -2.0*x[1] - 2.0*x[6] - 2.0*x[7] + 2.0; - dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 1.0; dp_dx[8][7] = 0.0; dp_dx[8][8] = 0.0; dp_dx[8][9] = 0.0; - dp_dx[9][0] = 0.0; dp_dx[9][1] = 0.0; dp_dx[9][2] = 0.0; dp_dx[9][3] = x[4]; dp_dx[9][4] = x[3]; dp_dx[9][5] = 0.0; dp_dx[9][6] = 0.0; dp_dx[9][7] = 0.0; dp_dx[9][8] = 0.0; dp_dx[9][9] = 0.0; - dp_dx[10][0] = 0.0; dp_dx[10][1] = 0.0; dp_dx[10][2] = 0.0; dp_dx[10][3] = 0.0; dp_dx[10][4] = 0.0; dp_dx[10][5] = 0.0; dp_dx[10][6] = 0.0; dp_dx[10][7] = 1.0; dp_dx[10][8] = 0.0; dp_dx[10][9] = 0.0; -}
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    [docs]/** - Update dpdx matrix of bi -*/ -void dpdx_igd_bi(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[1] + x[2] + x[3] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = x[0] - 1.0; dp_dx[0][3] = x[0] - 1.0; dp_dx[0][4] = -2./3.; - dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = -1./3.; - dp_dx[2][0] = - x[1] - x[2] - x[3]; dp_dx[2][1] = - x[0]; dp_dx[2][2] = - x[0]; dp_dx[2][3] = - x[0]; dp_dx[2][4] = 1.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 1.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.0; dp_dx[4][4] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 1.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; -}
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    [docs]/** - Update dpdx matrix of ep -*/ -void dpdx_igd_ep(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; - dp_dx[1][0] = 0.0; dp_dx[1][1] = 2.0; - dp_dx[2][0] = 1.0; dp_dx[2][1] = -1.0; -}
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    [docs]/** - Update dpdx matrix of cd -*/ -void dpdx_igd_cd(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; - dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0; -}
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    [docs]/** - Endmember fraction of liq -*/ -void px_igd_liq(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = - x[0] + x[10]*(- x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0) + 2./3.*x[11]*(- x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9]) + 1./6.*x[12]*(x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 3.0) + 1./3.*x[13]*(- x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9]) - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0; - p[1] = x[10]*x[1] - x[10] + 2./3.*x[11]*x[1] - 1./6.*x[12]*x[1] + 1./3.*x[13]*x[1] + x[1]; - p[2] = x[0]*x[10] + 2./3.*x[0]*x[11] - 1./6.*x[0]*x[12] + 1./3.*x[0]*x[13] + x[0] - x[10]; - p[3] = x[10]*x[2] + 2./3.*x[11]*x[2] - 1./6.*x[12]*x[2] - 0.5*x[12] + 1./3.*x[13]*x[2] + x[2]; - p[4] = x[10]*x[3] + 2./3.*x[11]*x[3] - 1./6.*x[12]*x[3] + 1./3.*x[13]*x[3] + x[3]; - p[5] = x[10]*x[4] + 2./3.*x[11]*x[4] - x[11] - 1./6.*x[12]*x[4] + 1./3.*x[13]*x[4] + x[4]; - p[6] = x[10]*x[5] + 2./3.*x[11]*x[5] - 1./6.*x[12]*x[5] + 1./3.*x[13]*x[5] + x[5]; - p[7] = x[10]*x[6] + 2./3.*x[11]*x[6] - 1./6.*x[12]*x[6] + 1./3.*x[13]*x[6] + x[6]; - p[8] = x[10]*x[7] + 2./3.*x[11]*x[7] - 1./6.*x[12]*x[7] + 1./3.*x[13]*x[7] + x[7]; - p[9] = x[10]*x[8] + 2./3.*x[11]*x[8] - 1./6.*x[12]*x[8] + 1./3.*x[13]*x[8] - x[13] + x[8]; - p[10] = x[10]; - p[11] = x[11]; - p[12] = x[12]; - p[13] = x[13]; - p[14] = x[10]*x[9] + 2./3.*x[11]*x[9] - 1./6.*x[12]*x[9] + 1./3.*x[13]*x[9] + x[9]; -}
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    [docs]/** - Endmember fraction of fl -*/ -void px_igd_fl(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = - x[0] - x[1] - x[2] + 1.0; - p[1] = x[0]; - p[2] = x[1]; - p[3] = x[2]; -}
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    [docs]/** - Endmember fraction of fsp -*/ -void px_igd_fsp(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = - x[0] - x[1] + 1.0; - p[1] = x[0]; - p[2] = x[1]; -}
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    [docs]/** - Endmember fraction of spn -*/ -void px_igd_spn(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = -1./3.*x[0]*x[3] - 1./3.*x[0] - x[2] + 1./3.*x[3] + 2./3.*x[4] + 1./3.; - p[1] = -2./3.*x[0]*x[3] - 2./3.*x[0] + 2./3.*x[3] - 2./3.*x[4] + 2./3.; - p[2] = 1./3.*x[0]*x[3] + 1./3.*x[0] + 1./3.*x[1]*x[2] + 1./3.*x[1]*x[3] - 1./3.*x[1] - x[3] + 2./3.*x[5] + 2./3.*x[6]; - p[3] = 2./3.*x[0]*x[3] + 2./3.*x[0] + 2./3.*x[1]*x[2] + 2./3.*x[1]*x[3] - 2./3.*x[1] - x[3] - 2./3.*x[5] - 2./3.*x[6]; - p[4] = -1./3.*x[1]*x[2] - 1./3.*x[1]*x[3] + 1./3.*x[1] - 2./3.*x[6]; - p[5] = -2./3.*x[1]*x[2] - 2./3.*x[1]*x[3] + 2./3.*x[1] + 2./3.*x[6]; - p[6] = x[2]; - p[7] = x[3]; -}
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    [docs]/** - Endmember fraction of g -*/ -void px_igd_g(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[0]*x[1] - x[0] - x[1] - x[3] - 4.0*x[4] + 1.0; - p[1] = - x[0]*x[1] + x[0]; - p[2] = x[1] - x[2]; - p[3] = x[2]; - p[4] = x[3]; - p[5] = 4.0*x[4]; -}
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    [docs]/** - Endmember fraction of ol -*/ -void px_igd_ol(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[1]; - p[1] = x[0] - x[2]; - p[2] = x[0]*x[1] - x[0] - x[1] - x[2] + 1.0; - p[3] = - x[0]*x[1] + 2.0*x[2]; -}
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    [docs]/** - Endmember fraction of opx -*/ -void px_igd_opx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[0]*x[2] + x[0]*x[7] - x[0] - x[1]*x[3] - x[1] - x[2] + x[3]*x[5] - x[3]*x[7] + x[3] - x[7] + 1.0; - p[1] = - x[0]*x[1] + x[0]*x[5] - x[0]*x[7] + x[0] - x[1]*x[3] + x[3]*x[5] - x[3]*x[7] + x[3]; - p[2] = x[0]*x[1] - x[0]*x[2] - x[0]*x[5] + 2.0*x[1]*x[3] - 2.0*x[3]*x[5] + 2.0*x[3]*x[7] - 2.0*x[3]; - p[3] = x[2]; - p[4] = x[1] - x[4] - 2.0*x[5] - x[6]; - p[5] = x[6]; - p[6] = 2.0*x[5]; - p[7] = x[4]; - p[8] = x[7]; -}
    - - -
    [docs]/** - Endmember fraction of cpx -*/ -void px_igd_cpx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = - x[1] - x[2] - x[3] - x[8] + 1.0; - p[1] = - x[0]*x[1] - x[0]*x[3] + x[0]*x[7] - x[0]*x[8] + x[0] - x[1]*x[4] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]; - p[2] = x[1] - x[5] - x[6] - 2.0*x[7]; - p[3] = x[6]; - p[4] = x[5]; - p[5] = 2.0*x[7]; - p[6] = x[3]; - p[7] = - x[0]*x[2] - x[1]*x[4] + x[2] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]; - p[8] = x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0]*x[7] + x[0]*x[8] - x[0] + 2.0*x[1]*x[4] + 2.0*x[3]*x[4] - 2.0*x[4]*x[7] + 2.0*x[4]*x[8] - 2.0*x[4]; - p[9] = x[8]; -}
    - - -
    [docs]/** - Endmember fraction of ilm -*/ -void px_igd_ilm(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[2]; - p[1] = - x[0]*x[1] + x[0] - x[2]; - p[2] = 1.0 - x[0]; - p[3] = - x[2] + x[3]; - p[4] = x[0]*x[1] + x[2] - x[3]; -}
    - - -
    [docs]/** - Endmember fraction of hb -*/ -void px_igd_hb(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = - x[1] + x[2] - 0.5*x[3] + x[5] - x[6] - x[7]; - p[1] = x[1] - x[2] - 0.5*x[3] + x[6]; - p[2] = - x[3]*x[4] + x[3]; - p[3] = x[2] - x[6]; - p[4] = x[0]*x[2] + x[0]*x[5] - x[0] + x[1]*x[9] - x[2] - x[5] + x[6]*x[9] + x[7]*x[9] - 1.5*x[8] - x[9] + 1.0; - p[5] = - x[0]*x[1] + x[0]*x[2] + x[0]*x[5] - x[0]*x[6] - x[0]*x[7] + x[0] + 2.0*x[1]*x[9] + 2.0*x[6]*x[9] + 2.0*x[7]*x[9] - 2.5*x[8] - 2.0*x[9]; - p[6] = - x[0]*x[2] - x[0]*x[5] - x[1]*x[9] - x[6]*x[9] - x[7]*x[9] + 2.5*x[8] + x[9]; - p[7] = x[0]*x[1] - x[0]*x[2] - x[0]*x[5] + x[0]*x[6] + x[0]*x[7] - 2.0*x[1]*x[9] - 2.0*x[6]*x[9] - 2.0*x[7]*x[9] + 1.5*x[8] + 2.0*x[9]; - p[8] = x[6]; - p[9] = x[3]*x[4]; - p[10] = x[7]; -}
    - - -
    [docs]/** - Endmember fraction of bi -*/ -void px_igd_bi(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0] - x[1] - x[2] - x[3] - 2./3.*x[4] + 1.0; - p[1] = x[0] - 1./3.*x[4]; - p[2] = - x[0]*x[1] - x[0]*x[2] - x[0]*x[3] + x[4]; - p[3] = x[1]; - p[4] = x[3]; - p[5] = x[2]; -}
    - - -
    [docs]/** - Endmember fraction of ep -*/ -void px_igd_ep(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = - x[0] - x[1] + 1.0; - p[1] = 2.0*x[1]; - p[2] = x[0] - x[1]; -}
    - - -
    [docs]/** - Endmember fraction of cd -*/ -void px_igd_cd(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = - x[0] - x[1] + 1.0; - p[1] = x[0]; - p[2] = x[1]; -}
    - - - - -
    [docs]/** - endmembers to xeos (biotite) -*/ -void p2x_igd_bi(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (d->p[0]-2.0*d->p[1]+d->p[5]+d->p[4]+d->p[3] -1.0)/(d->p[3]+d->p[4]+d->p[5]-3.0); - d->iguess[1] = d->p[3]; - d->iguess[2] = d->p[5]; - d->iguess[3] = d->p[4]; - d->iguess[4] = 3.0*( (d->p[0]-2.0*d->p[1]+d->p[5]+d->p[4]+d->p[3] -1.0)/(d->p[3]+d->p[4]+d->p[5]-3.0) -d->p[1]); - - - if (d->z_em[4] == 0.0){ d->iguess[3] = eps;} - if (d->z_em[5] == 0.0){ d->iguess[2] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (cordierite) -*/ -void p2x_igd_cd(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[1]; - d->iguess[1] = d->p[2]; - - if (d->z_em[2] == 0.0){ d->iguess[1] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (clinopyroxene) -*/ -void p2x_igd_cpx(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (2.0*d->p[1] + d->p[8])/(d->p[1] - d->p[2] - d->p[3] - d->p[4] - 0.5*d->p[5] - d->p[6] + d->p[7] + d->p[8] - d->p[9] + 1.0); - d->iguess[1] = d->p[2] + d->p[3] + d->p[4] + d->p[5]; - d->iguess[2] = d->p[1]+d->p[7]+d->p[8]; - d->iguess[3] = d->p[6]; - d->iguess[4] = (d->p[7] + ((2.0*d->p[1] + d->p[8])/(d->p[1] - d->p[2] - d->p[3] - d->p[4] - 0.5*d->p[5] - d->p[6] + d->p[7] + d->p[8] - d->p[9] + 1.0) - 1.0)*(d->p[1] + d->p[7] + d->p[8]))/(-d->p[2] - d->p[3] - d->p[4] - 0.5*d->p[5] - d->p[6] - d->p[9] + 1.0); - d->iguess[5] = d->p[4]; - d->iguess[6] = d->p[3]; - d->iguess[7] = d->p[5]/2.0; - d->iguess[8] = d->p[9]; - - if (d->z_em[3] == 0.0){ d->iguess[6] = eps;} - if (d->z_em[4] == 0.0){ d->iguess[5] = eps;} - if (d->z_em[5] == 0.0){ d->iguess[7] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (epidote) -*/ -void p2x_igd_ep(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[2] + d->p[1]/2.0; - d->iguess[1] = d->p[1]/2.0; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (fluid) -*/ -void p2x_igd_fl(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[1]; - d->iguess[1] = d->p[2]; - d->iguess[2] = d->p[3]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (garnet) -*/ -void p2x_igd_g(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (d->p[0]+d->p[4]+d->p[5]+d->p[2]+d->p[3]-1.0)/(-1.0+d->p[2]+d->p[3]); - d->iguess[1] = d->p[2]+d->p[3]; - d->iguess[2] = d->p[3]; - d->iguess[3] = d->p[4]; - d->iguess[4] = d->p[5]/4.0; - - if (d->z_em[3] == 0.0){ d->iguess[2] = eps;} - if (d->z_em[4] == 0.0){ d->iguess[3] = eps;} - if (d->z_em[5] == 0.0){ d->iguess[4] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (hornblende) -*/ -void p2x_igd_hb(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (-3.5*d->p[5] - 2.0*d->p[6] - 2.5*d->p[7])/(-0.5*d->p[0] + 0.5*d->p[1] + 0.5*d->p[10] + 0.5*d->p[3] - 1.5*d->p[4] - 1.5*d->p[5] - 1.5*d->p[6] - 1.5*d->p[7] + 0.5*d->p[8] - 2.0); - d->iguess[1] = (d->p[1]-d->p[0] + 1.0-d->p[3]-d->p[8]-d->p[4]-d->p[6]-d->p[5]-d->p[7] -2*d->p[8] - d->p[10] + 2*(d->p[3] + d->p[8]))/2.0; - d->iguess[2] = d->p[3] + d->p[8]; - d->iguess[3] = d->p[2] + d->p[9]; - d->iguess[4] = d->p[9]/(d->p[2]+d->p[9]); - d->iguess[5] = 1.0-d->p[3]-d->p[8]-d->p[4]-d->p[6]-d->p[5]-d->p[7]; - d->iguess[6] = d->p[8]; - d->iguess[7] = d->p[10]; - d->iguess[8] = (-3.5*d->p[5] - 2.0*d->p[6] - 2.5*d->p[7])/(-0.5*d->p[0] + 0.5*d->p[1] + 0.5*d->p[10] + 0.5*d->p[3] - 1.5*d->p[4] - 1.5*d->p[5] - 1.5*d->p[6] - 1.5*d->p[7] + 0.5*d->p[8] - 2.0) -d->p[5] -d->p[7]; - d->iguess[9] = (d->p[5] + d->p[6] - (-3.5*d->p[5] - 2.0*d->p[6] - 2.5*d->p[7])*(0.5*d->p[0] - 0.5*d->p[1] - 0.5*d->p[10] - 0.5*d->p[3] + 0.5*d->p[4] + 0.5*d->p[5] + 0.5*d->p[6] + 0.5*d->p[7] - 0.5*d->p[8] + 0.5)/(-0.5*d->p[0] + 0.5*d->p[1] + 0.5*d->p[10] + 0.5*d->p[3] - 1.5*d->p[4] - 1.5*d->p[5] - 1.5*d->p[6] - 1.5*d->p[7] + 0.5*d->p[8] - 2.0))/(-0.5*d->p[0] + 0.5*d->p[1] + 0.5*d->p[10] + 0.5*d->p[3] - 0.5*d->p[4] - 0.5*d->p[5] - 0.5*d->p[6] - 0.5*d->p[7] + 0.5*d->p[8] - 0.5); - - if (d->z_em[8] == 0){ d->iguess[6] = eps;} - if (d->z_em[10] == 0){ d->iguess[7] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (ilm) -*/ -/** DEPRECATED */ -void p2x_igd_ilm(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[1]+d->p[0]; - d->iguess[1] = d->p[0]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - - -
    [docs]/** - Endmember to xeos for liq -*/ -void p2x_igd_liq(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[10] = d->p[10]; - d->iguess[11] = d->p[11]; - d->iguess[12] = d->p[12]; - d->iguess[13] = d->p[13]; - d->iguess[9] = -6.*d->p[14]/(4.*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[8] = 6.*(-d->p[9] + d->iguess[13])/(4.*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[7] = -6.*d->p[8]/(4.*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[6] = -6.*d->p[7]/(4*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[5] = -6.*d->p[6]/(4*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[4] = 6.*(-d->p[5] + d->iguess[11])/(4.*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[3] = -6.*d->p[4]/(4*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[2] = 3.*(-2.*d->p[3] + d->iguess[12])/(4.*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[0] = 6.*(-d->p[2] + d->iguess[10])/(4.*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - d->iguess[1] = 6.*(-d->p[1] + d->iguess[10])/(4.*d->iguess[11] + 6.*d->iguess[10] - d->iguess[12] + 2.*d->iguess[13] - 6.); - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - - - - -
    [docs]/** - endmembers to xeos (olivine) -*/ -void p2x_igd_ol(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (2.0*d->p[1]+d->p[3])/(2.0-d->p[0]); - d->iguess[1] = d->p[0]; - d->iguess[2] = -d->p[0] - d->p[2] + 1.0 + (d->p[0] - 1.0)*(2.0*d->p[1] + d->p[3])/(2.0 - d->p[0]); - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (orthopyroxene) -*/ -void p2x_igd_opx(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = (2.0*d->p[1] + d->p[2])/(d->p[0] + d->p[1] + d->p[2] + 0.5*d->p[6] - d->p[8] + 1.0); - d->iguess[1] = 1.0 - d->p[3] - d->p[8] - d->p[0] - d->p[1] - d->p[2]; - d->iguess[2] = d->p[3]; - d->iguess[3] = (d->p[1] + d->p[2] + (2.0*d->p[1] + d->p[2])*(d->p[3] + d->p[8] - 1.0)/(d->p[0] + d->p[1] + d->p[2] + 0.5*d->p[6] - d->p[8] + 1.0))/(-d->p[0] - d->p[1] - d->p[2] - d->p[3] - 0.5*d->p[6]); - d->iguess[4] = d->p[7]; - d->iguess[5] = d->p[6]/2.0; - d->iguess[6] = d->p[5]; - d->iguess[7] = d->p[8]; - - if (d->z_em[5] == 0.0){ d->iguess[6] = eps;} - if (d->z_em[4] == 0.0){ d->iguess[4] = eps;} - if (d->z_em[6] == 0.0){ d->iguess[5] = eps;} - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (plagioclase) -*/ -void p2x_igd_fsp(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[1]; - d->iguess[1] = d->p[2]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - endmembers to xeos (spinel) -*/ -void p2x_igd_spn(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[2] = d->p[6]; - d->iguess[3] = d->p[7]; - d->iguess[1] = (-d->p[4] - d->p[5])/(d->iguess[2] + d->iguess[3] - 1.0); - d->iguess[0] = (-d->iguess[2] - d->p[0] - d->p[1] + d->iguess[3] + 1.0)/(d->iguess[3] + 1.0); - d->iguess[4] = -3.0*d->p[1]/2.0 - d->iguess[3]*d->iguess[0] + d->iguess[3] - d->iguess[0] + 1.0; - d->iguess[6] = d->iguess[2]*d->iguess[1] + 3.0*d->p[5]/2.0 + d->iguess[3]*d->iguess[1] - d->iguess[1]; - d->iguess[5] = -d->iguess[6] + d->iguess[2]*d->iguess[1] - 3.0*d->p[3]/2.0 + d->iguess[3]*d->iguess[0] + d->iguess[3]*d->iguess[1] - 3.0*d->iguess[3]/2.0 + d->iguess[0] - d->iguess[1]; - - for (int i = 0; i < d->n_xeos; i++){ - if (d->iguess[i] < d->bounds[i][0]){ - d->iguess[i] = d->bounds[i][0]; - } - if (d->iguess[i] > d->bounds[i][1]){ - d->iguess[i] = d->bounds[i][1]; - } - } -}
    - -
    [docs]/** - Objective function of liq -*/ -double obj_igd_liq(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_liq(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = -x[0] + x[10]*(- x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0) + 2./3.*x[11]*(- x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9]) + 1./6.*x[12]*(x[0] + x[1] + x[2] + x[3] + x[4] + x[5] + x[6] + x[7] + x[8] + x[9] - 3.0) + 1./3.*x[13]*(- x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9]) - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0; - sf[1] = x[10]*x[1] - x[10] + 2./3.*x[11]*x[1] - 1./6.*x[12]*x[1] + 1./3.*x[13]*x[1] + x[1]; - sf[2] = x[0]*x[10] + 2./3.*x[0]*x[11] - 1./6.*x[0]*x[12] + 1./3.*x[0]*x[13] + x[0] - x[10]; - sf[3] = x[10]*x[4] + 2./3.*x[11]*x[4] - x[11] - 1./6.*x[12]*x[4] + 1./3.*x[13]*x[4] + x[4]; - sf[4] = x[10]*x[5] + 2./3.*x[11]*x[5] - 1./6.*x[12]*x[5] + 1./3.*x[13]*x[5] + x[5]; - sf[5] = x[10]*x[6] + 2./3.*x[11]*x[6] - 1./6.*x[12]*x[6] + 1./3.*x[13]*x[6] + x[6]; - sf[6] = x[10]*x[7] + 2./3.*x[11]*x[7] - 1./6.*x[12]*x[7] + 1./3.*x[13]*x[7] + x[7]; - sf[7] = x[10]*x[8] + 2./3.*x[11]*x[8] - 1./6.*x[12]*x[8] + 1./3.*x[13]*x[8] - x[13] + x[8]; - sf[8] = x[11]; - sf[9] = x[10]; - sf[10] = x[12]; - sf[11] = x[13]; - sf[12] = x[10]*(x[2] + x[3]) + 2./3.*x[11]*(x[2] + x[3]) - 1./6.*x[12]*(x[2] + x[3]) - 0.5*x[12] + 1./3.*x[13]*(x[2] + x[3]) + x[2] + x[3]; - sf[13] = -x[10]*x[9] - 2./3.*x[11]*x[9] + 1./6.*x[12]*x[9] - 1./3.*x[13]*x[9] - x[9] + 1.0; - sf[14] = x[10]*x[9] + 2./3.*x[11]*x[9] - 1./6.*x[12]*x[9] + 1./3.*x[13]*x[9] + x[9]; - sf[15] = -x[10]*x[9] - 2./3.*x[11]*x[9] + 1./6.*x[12]*x[9] - 1./3.*x[13]*x[9] - x[9] + 1.0; - sf[16] = -2.0*x[12] + 4.0*x[2]*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0); - sf[17] = 4.0*x[3]*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0); - sf[18] = x[0]*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0) - x[10]; - sf[19] = -x[10] + x[1]*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0); - sf[20] = -2.0*x[10] - 2.0*x[12] + (x[0] + x[1] + 4.0*x[2] + 4.0*x[3])*(x[10] + 2./3.*x[11] - 1./6.*x[12] + 1./3.*x[13] + 1.0); - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*1.0/sf[13]*cpow(sf[15], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[19]*sf[1]*1.0/sf[20])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[18]*1.0/sf[20]*sf[2])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[12]*1.0/sf[13]*cpow(sf[15], 2.0)*cpow(sf[16], 4.0)*cpow(sf[20], -4.0))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(sf[12]*1.0/sf[13]*cpow(sf[15], 2.0)*cpow(sf[17], 4.0)*cpow(sf[20], -4.0))) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[3])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[4] + d_em[6])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[5] + d_em[7])) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[6])) + mu_Gex[8]; - mu[9] = gb[9] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[7])) + mu_Gex[9]; - mu[10] = gb[10] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[9])) + mu_Gex[10]; - mu[11] = gb[11] + R*T*creal(clog(1.0/sf[13]*cpow(sf[15], 2.0)*sf[8])) + mu_Gex[11]; - mu[12] = gb[12] + R*T*creal(clog(sf[10]*1.0/sf[13]*cpow(sf[15], 2.0))) + mu_Gex[12]; - mu[13] = gb[13] + R*T*creal(clog(sf[11]*1.0/sf[13]*cpow(sf[15], 2.0))) + mu_Gex[13]; - mu[14] = gb[14] + R*T*creal(clog(cpow(sf[14], 2.0))) + mu_Gex[14]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_liq(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of fl -*/ -double obj_igd_fl(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_igd_fl(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = -x[0] - x[1] - x[2] + 1.0; - sf[1] = x[0]; - sf[2] = x[1]; - sf[3] = x[2]; - sf[4] = 1.0 - x[2]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[4])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sf[1]*sf[4])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[2]*sf[4])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(cpow(sf[3], 2.0))) + mu_Gex[3]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_fl(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of fsp -*/ -double obj_igd_fsp(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_igd_fsp(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = -x[0] - x[1] + 1.0; - sf[1] = x[0]; - sf[2] = x[1]; - sf[3] = 0.25*x[0] + 0.25; - sf[4] = 0.75 - 0.25*x[0]; - - - mu[0] = gb[0] + R*T*creal(clog(1.7548*sf[0]*cpow(sf[3], 0.25)*cpow(sf[4], 0.75))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*sf[1]*csqrt(sf[3])*csqrt(sf[4]))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(1.7548*sf[2]*cpow(sf[3], 0.25)*cpow(sf[4], 0.75))) + mu_Gex[2]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_fsp(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of spn -*/ -double obj_igd_spn(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_spn(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] + 1.0/3.0*x[3] + 2.0/3.0*x[4] + 1.0/3.0; - sf[1] = 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] + 2.0/3.0*x[5]; - sf[2] = 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] - 1.0/3.0*x[3] - 2.0/3.0*x[4] - 2.0/3.0*x[5] - 2.0/3.0*x[6] + 2.0/3.0; - sf[3] = -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] + 2.0/3.0*x[6]; - sf[4] = -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] + 1.0/3.0*x[3] - 1.0/3.0*x[4] + 1.0/3.0; - sf[5] = 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] - 1.0/3.0*x[5]; - sf[6] = 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] - x[2] - 5.0/6.0*x[3] + 1.0/3.0*x[4] + 1.0/3.0*x[5] + 1.0/3.0*x[6] + 2.0/3.0; - sf[7] = -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] - 1.0/3.0*x[6]; - sf[8] = x[2]; - sf[9] = 0.5*x[3]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[6])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*sf[2]*sqrt(sf[4])*sqrt(sf[6]))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[1]*sf[6])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(2.0*sf[2]*sqrt(sf[5])*sqrt(sf[6]))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(sf[1]*sf[7] + d_em[4])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(2.0*sf[3]*sqrt(sf[5])*sqrt(sf[7]) + d_em[5])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(sf[0]*sf[8] + d_em[6])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(2.0*sf[1]*sqrt(sf[5])*sqrt(sf[9]))) + mu_Gex[7]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_spn(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of g -*/ -double obj_igd_g(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_g(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] - x[0] - x[1] + 1.0; - sf[1] = -x[0]*x[1] + x[0]; - sf[2] = x[1]; - sf[3] = -x[2] - x[3] - 2.0*x[4] + 1.0; - sf[4] = x[3]; - sf[5] = x[2]; - sf[6] = x[4]; - sf[7] = x[4]; - - - mu[0] = gb[0] + R*T*creal(clog(cpow(sf[0], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(cpow(sf[1], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(cpow(sf[2], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(cpow(sf[2], 3.0)*cpow(sf[5], 2.0) + d_em[3])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(cpow(sf[0], 3.0)*cpow(sf[4], 2.0) + d_em[4])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(8.0*cpow(sf[0], 3.0)*sf[3]*sqrt(sf[6])*sqrt(sf[7]))) + mu_Gex[5]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_g(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of ol -*/ -double obj_igd_ol(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_igd_ol(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = -x[0] + x[2] + 1.0; - sf[1] = x[0] - x[2]; - sf[2] = x[0]*x[1] - x[0] - x[1] - x[2] + 1.0; - sf[3] = -x[0]*x[1] + x[0] + x[2]; - sf[4] = x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[4])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sf[1]*sf[3])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[0]*sf[2])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[0]*sf[3])) + mu_Gex[3]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_ol(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of opx -*/ -double obj_igd_opx(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_opx(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] - x[0]*x[5] + x[0]*x[7] - x[0] + x[1]*x[3] - x[1] - x[3]*x[5] + x[3]*x[7] - x[3] + x[5] - x[7] + 1.0; - sf[1] = -x[0]*x[1] + x[0]*x[5] - x[0]*x[7] + x[0] - x[1]*x[3] + x[3]*x[5] - x[3]*x[7] + x[3]; - sf[2] = x[1] - x[4] - 2.0*x[5] - x[6] + x[7]; - sf[3] = x[4]; - sf[4] = x[6]; - sf[5] = x[5]; - sf[6] = x[0]*x[2] + x[0]*x[7] - x[0] - x[1]*x[3] - x[2] + x[3]*x[5] - x[3]*x[7] + x[3] - x[7] + 1.0; - sf[7] = -x[0]*x[2] - x[0]*x[7] + x[0] + x[1]*x[3] - x[3]*x[5] + x[3]*x[7] - x[3]; - sf[8] = x[2]; - sf[9] = x[7]; - sf[10] = 1.0 - 0.5*x[1]; - sf[11] = 0.5*x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[6])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sqrt(sf[10])*sf[1]*sf[7])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[7])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[8])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[2]*sf[6])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[4]*sf[6] + d_em[5])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(2.8284*sqrt(sf[0])*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sqrt(sf[5])*sf[6])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[3]*sf[6] + d_em[7])) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(sqrt(sf[10])*sf[2]*sf[9])) + mu_Gex[8]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_opx(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of cpx -*/ -double obj_igd_cpx(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_cpx(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] + x[0]*x[3] - x[0]*x[7] + x[0]*x[8] - x[0] + x[1]*x[4] - x[1] + x[3]*x[4] - x[3] - x[4]*x[7] + x[4]*x[8] - x[4] + x[7] - x[8] + 1.0; - sf[1] = -x[0]*x[1] - x[0]*x[3] + x[0]*x[7] - x[0]*x[8] + x[0] - x[1]*x[4] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]; - sf[2] = x[1] + x[3] - x[5] - x[6] - 2.0*x[7] + x[8]; - sf[3] = x[5]; - sf[4] = x[6]; - sf[5] = x[7]; - sf[6] = -x[0]*x[2] - x[1]*x[4] + x[2] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4]; - sf[7] = x[0]*x[2] + x[1]*x[4] + x[3]*x[4] - x[4]*x[7] + x[4]*x[8] - x[4]; - sf[8] = -x[2] - x[3] - x[8] + 1.0; - sf[9] = x[3]; - sf[10] = x[8]; - sf[11] = 1.0 - 0.5*x[1]; - sf[12] = 0.5*x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[8])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sqrt(sf[11])*sf[1]*sf[7])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[2]*sf[8])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[4]*sf[8] + d_em[3])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[3]*sf[8] + d_em[4])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(2.8284*sqrt(sf[0])*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sqrt(sf[5])*sf[8])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(sqrt(sf[11])*sf[2]*sf[9])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[6])) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[7])) + mu_Gex[8]; - mu[9] = gb[9] + R*T*creal(clog(sf[10]*sqrt(sf[11])*sf[2])) + mu_Gex[9]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_cpx(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
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    [docs]/** - Objective function of ilm -*/ -double obj_igd_ilm(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_ilm(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = -0.5*x[0]*x[1] + 0.5*x[0] + 0.5*x[2]; - sf[1] = 0.5*x[0] - 0.5*x[3]; - sf[2] = 1.0 - x[0]; - sf[3] = 0.5*x[0]*x[1] - 0.5*x[2] + 0.5*x[3]; - sf[4] = -0.5*x[0]*x[1] + 0.5*x[0] - 0.5*x[2]; - sf[5] = 0.5*x[0] + 0.5*x[3]; - sf[6] = 1.0 - x[0]; - sf[7] = 0.5*x[0]*x[1] + 0.5*x[2] - 0.5*x[3]; - - - mu[0] = gb[0] + R*T*creal(clog(sqrt(sf[0])*sqrt(sf[5]))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*cpow(sf[0], 0.25)*cpow(sf[1], 0.25)*cpow(sf[4], 0.25)*cpow(sf[5], 0.25))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sqrt(sf[2])*sqrt(sf[6]) + d_em[2])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sqrt(sf[3])*sqrt(sf[5]))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(2.0*cpow(sf[1], 0.25)*cpow(sf[3], 0.25)*cpow(sf[5], 0.25)*cpow(sf[7], 0.25))) + mu_Gex[4]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_ilm(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of hb -*/ -double obj_igd_hb(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_hb(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = 1.0 - x[3]; - sf[1] = -x[3]*x[4] + x[3]; - sf[2] = x[3]*x[4]; - sf[3] = -x[0] + x[8] + 1.0; - sf[4] = x[0] - x[8]; - sf[5] = x[0]*x[1] + x[0]*x[6] + x[0]*x[7] - x[0] - x[1]*x[9] - x[1] - x[6]*x[9] - x[6] - x[7]*x[9] - x[7] + x[9] + 1.0; - sf[6] = -x[0]*x[1] - x[0]*x[6] - x[0]*x[7] + x[0] + x[1]*x[9] + x[6]*x[9] + x[7]*x[9] - x[9]; - sf[7] = x[1]; - sf[8] = x[6]; - sf[9] = x[7]; - sf[10] = x[5]; - sf[11] = x[0]*x[2] + x[0]*x[5] - x[0] + x[1]*x[9] - x[2] - x[5] + x[6]*x[9] + x[7]*x[9] - 1.5*x[8] - x[9] + 1.0; - sf[12] = -x[0]*x[2] - x[0]*x[5] + x[0] - x[1]*x[9] - x[6]*x[9] - x[7]*x[9] + 1.5*x[8] + x[9]; - sf[13] = x[2]; - sf[14] = -0.5*x[1] + 0.5*x[2] - 0.25*x[3] - 0.5*x[6] - 0.5*x[7] + 1.0; - sf[15] = 0.5*x[1] - 0.5*x[2] + 0.25*x[3] + 0.5*x[6] + 0.5*x[7]; - sf[16] = 1.0 - x[7]; - sf[17] = x[7]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*cpow(sf[10], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*sf[0]*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[7], 2.0))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(8.0*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*sf[1]*cpow(sf[3], 3.0)*sf[5]*sf[7])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[0]*cpow(sf[13], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[7], 2.0))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(sf[0]*cpow(sf[11], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(sf[0]*cpow(sf[12], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[4], 3.0)*cpow(sf[6], 2.0))) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(sf[0]*cpow(sf[12], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[6], 2.0))) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(sf[0]*cpow(sf[12], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[4], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(sf[0]*cpow(sf[13], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[8], 2.0) + d_em[8])) + mu_Gex[8]; - mu[9] = gb[9] + R*T*creal(clog(8.0*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*sf[2]*cpow(sf[3], 3.0)*sf[5]*sf[7])) + mu_Gex[9]; - mu[10] = gb[10] + R*T*creal(clog(2.0*sf[0]*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[17], 2.0)*cpow(sf[3], 3.0)*cpow(sf[9], 2.0))) + mu_Gex[10]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_hb(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of bi -*/ -double obj_igd_bi(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_bi(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0] - x[1] - x[2] - x[3] - 2.0/3.0*x[4] + 1.0; - sf[1] = -x[0]*x[1] - x[0]*x[2] - x[0]*x[3] + x[0] + 2.0/3.0*x[4]; - sf[2] = x[2]; - sf[3] = x[3]; - sf[4] = x[1]; - sf[5] = -x[0] + 1.0/3.0*x[4] + 1.0; - sf[6] = x[0] - 1.0/3.0*x[4]; - sf[7] = -0.5*x[1] - 0.5*x[2] + 0.5; - sf[8] = 0.5*x[1] + 0.5*x[2] + 0.5; - sf[9] = 1.0 - x[3]; - sf[10] = x[3]; - - - mu[0] = gb[0] + R*T*creal(clog(4.0*sf[0]*cpow(sf[5], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(4.0*sf[1]*cpow(sf[6], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(4.0*sf[1]*cpow(sf[5], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[4]*cpow(sf[5], 2.0)*cpow(sf[8], 2.0)*cpow(sf[9], 2.0))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(4.0*cpow(sf[10], 2.0)*sf[3]*cpow(sf[5], 2.0)*sf[7]*sf[8])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(sf[2]*cpow(sf[5], 2.0)*cpow(sf[8], 2.0)*cpow(sf[9], 2.0) + d_em[5])) + mu_Gex[5]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_bi(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of ep -*/ -double obj_igd_ep(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_igd_ep(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = x[0] - x[1]; - sf[1] = -x[0] + x[1] + 1.0; - sf[2] = x[0] + x[1]; - sf[3] = -x[0] - x[1] + 1.0; - - mu[0] = gb[0] + R*T*creal(clog(sf[1]*sf[3])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sf[1]*sf[2] + d_em[1])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[0]*sf[2] + d_em[2])) + mu_Gex[2]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_ep(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - -
    [docs]/** - Objective function of cd -*/ -double obj_igd_cd(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - px_igd_cd(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = x[0]; - sf[1] = 1.0 - x[0]; - sf[2] = x[1]; - sf[3] = 1.0 - x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(cpow(sf[1], 2.0)*sf[3])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(cpow(sf[0], 2.0)*sf[3])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(cpow(sf[1], 2.0)*sf[2])) + mu_Gex[2]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_igd_cd(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    - - - - -
    [docs]/**************************************************************************************/ -/**************************************************************************************/ -/*********************METAPELITE DATABASE (White et al., 2014)*************************/ -/**************************************************************************************/ -/**************************************************************************************/ -/** - Update dpdx matrix of liq_mp -*/ -void dpdx_mp_liq(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 1.0; dp_dx[0][1] = 0.0; dp_dx[0][2] = 0.0; dp_dx[0][3] = 0.0; dp_dx[0][4] = 0.0; dp_dx[0][5] = 0.0; dp_dx[0][6] = 0.0; - dp_dx[1][0] = 0.0; dp_dx[1][1] = x[2]; dp_dx[1][2] = x[1]; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0 - x[2]; dp_dx[2][2] = -x[1]; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 1.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; - dp_dx[4][0] = -1.0; dp_dx[4][1] = -1.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = -1.0; dp_dx[4][4] = -1.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = -1.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 1.0 - x[5]; dp_dx[5][5] = -x[4]; dp_dx[5][6] = 0.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = x[5]; dp_dx[6][5] = x[4]; dp_dx[6][6] = 0.0; - dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 0.0; dp_dx[7][4] = 0.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 1.0; -}
    - - -
    [docs]/** - Update dpdx matrix of pl4tr_mp -*/ -void dpdx_mp_pl4tr(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; - dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 1.0; -}
    - - -
    [docs]/** - Update dpdx matrix of bi_mp -*/ -void dpdx_mp_bi(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[3] + 3.0*x[1] + x[4] + x[2] - 1.0; dp_dx[0][1] = 3.0*x[0] - 1.0; dp_dx[0][2] = x[0] - 1.0; dp_dx[0][3] = x[0] - 1.0; dp_dx[0][4] = x[0] - 1.0; dp_dx[0][5] = -2.0/3.0; - dp_dx[1][0] = 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = -1.0/3.0; - dp_dx[2][0] = -x[3] - 3.0*x[1] - x[4] - x[2]; dp_dx[2][1] = -3.0*x[0]; dp_dx[2][2] = -x[0]; dp_dx[2][3] = -x[0]; dp_dx[2][4] = -x[0]; dp_dx[2][5] = 1.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 1.0; dp_dx[4][5] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 1.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 1.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 0.0; -}
    - - - -
    [docs]/** - Update dpdx matrix of g_mp -*/ -void dpdx_mp_g(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[2] + x[1] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = x[0] - 1.0; dp_dx[0][3] = -1.0; - dp_dx[1][0] = -x[2] - x[1] + 1.0; dp_dx[1][1] = -x[0]; dp_dx[1][2] = -x[0]; dp_dx[1][3] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 1.0; dp_dx[2][3] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 1.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.0; -}
    - - - -
    [docs]/** - Update dpdx matrix of ep_mp -*/ -void dpdx_mp_ep(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; - dp_dx[1][0] = 0.0; dp_dx[1][1] = 2.0; - dp_dx[2][0] = 1.0; dp_dx[2][1] = -1.0; -}
    - -
    [docs]/** - Update dpdx matrix of ma_mp -*/ -void dpdx_mp_ma(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = 1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = -1.0; - dp_dx[1][0] = x[1] - 1.0; dp_dx[1][1] = x[0] - 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; - dp_dx[2][0] = 1.0 - x[1]; dp_dx[2][1] = -x[0]; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 1.0; dp_dx[3][4] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 1.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 1.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; -}
    - -
    [docs]/** - Update dpdx matrix of mu_mp -*/ -void dpdx_mp_mu(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = 1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = -1.0; - dp_dx[1][0] = x[1] - 1.0; dp_dx[1][1] = x[0] - 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; - dp_dx[2][0] = 1.0 - x[1]; dp_dx[2][1] = -x[0]; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 1.0; dp_dx[3][4] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 1.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 1.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; -}
    - -
    [docs]/** - Update dpdx matrix of opx_mp -*/ -void dpdx_mp_opx(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[4] + x[1] - 1.0; dp_dx[0][1] = 0.5*x[5] + x[0] - 1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = 0.5*x[5] + x[0] - 1.0; dp_dx[0][5] = 0.5*x[4] + 0.5*x[1] - 0.5; - dp_dx[1][0] = -x[3] - x[1] - x[2] + 1.0; dp_dx[1][1] = 0.5*x[5] - x[0]; dp_dx[1][2] = -x[0]; dp_dx[1][3] = -x[0]; dp_dx[1][4] = 0.5*x[5]; dp_dx[1][5] = 0.5*x[4] + 0.5*x[1] - 0.5; - dp_dx[2][0] = -x[4] + x[3] + x[2]; dp_dx[2][1] = -x[5]; dp_dx[2][2] = x[0]; dp_dx[2][3] = x[0]; dp_dx[2][4] = -x[5] - x[0]; dp_dx[2][5] = -x[4] - x[1] + 1.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 1.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 1.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 1.0; dp_dx[6][5] = 0.0; -}
    - -
    [docs]/** - Update dpdx matrix of sa_mp -*/ -void dpdx_mp_sa(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = -1.0; dp_dx[0][1] = -1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -0.25; - dp_dx[1][0] = 0.0; dp_dx[1][1] = 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; - dp_dx[2][0] = -x[2] - x[1] + 1.0; dp_dx[2][1] = -x[0]; dp_dx[2][2] = -x[0]; dp_dx[2][3] = -0.75; - dp_dx[3][0] = x[2] + x[1]; dp_dx[3][1] = x[0]; dp_dx[3][2] = x[0]; dp_dx[3][3] = 1.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 1.0; dp_dx[4][3] = 0.0; -}
    - -
    [docs]/** - Update dpdx matrix of cd_mp -*/ -void dpdx_mp_cd(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = x[1] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = -1.0; - dp_dx[1][0] = 1.0 - x[1]; dp_dx[1][1] = -x[0]; dp_dx[1][2] = 0.0; - dp_dx[2][0] = 0.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 1.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 1.0; dp_dx[3][2] = 0.0; -}
    - -
    [docs]/** - Update dpdx matrix of st_mp -*/ -void dpdx_mp_st(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; +void dpdx_mp_st(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; dp_dx[0][0] = x[1] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -4.0/3.0; dp_dx[1][0] = 1.0 - x[1]; dp_dx[1][1] = -x[0]; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; @@ -7376,19 +3306,33 @@

    Source code for objective_functions.c

                 grad[i] = creal(dfx[i]);
             }
         }
    -
    -    return d->df;
    +
    +    return d->df;
    +}
    +
    [docs]/**************************************************************************************/ +/**************************************************************************************/ +/*********************IGNEOUS DATABASE (Holland et al., 2018)**************************/ +/**************************************************************************************/ +/**************************************************************************************/ +/** + Endmember to xeos for fper_S11 +*/ +void p2x_ig_fper(void *SS_ref_db, double eps){ + SS_ref *d = (SS_ref *) SS_ref_db; + + d->iguess[0] = d->p[1]; + + for (int i = 0; i < d->n_xeos; i++){ + if (d->iguess[i] < d->bounds[i][0]){ + d->iguess[i] = d->bounds[i][0]; + } + if (d->iguess[i] > d->bounds[i][1]){ + d->iguess[i] = d->bounds[i][1]; + } + } }
    -/**************************************************************************************/ -/**************************************************************************************/ -/*********************IGNEOUS DATABASE (Holland et al., 2018)**************************/ -/**************************************************************************************/ -/**************************************************************************************/ -
    [docs]/** - endmembers to xeos (biotite) -*/ -void p2x_ig_bi(void *SS_ref_db, double eps){ +
    void p2x_ig_bi(void *SS_ref_db, double eps){ SS_ref *d = (SS_ref *) SS_ref_db; d->iguess[0] = (d->p[0]-2.0*d->p[1]+d->p[5]+d->p[4]+d->p[3] -1.0)/(d->p[3]+d->p[4]+d->p[5]-3.0); @@ -7499,6 +3443,9 @@

    Source code for objective_functions.c

     	d->iguess[9]  = d->p[10];
     	
     	if (d->z_em[10] == 0.0){ d->iguess[9]  = eps;}
    +	if (d->z_em[7]  == 0.0){ d->iguess[6]  = eps;}
    +	if (d->z_em[6]  == 0.0){ d->iguess[5]  = eps;}
    +	if (d->z_em[8]  == 0.0){ d->iguess[7]  = eps;}
     		
     	for (int i = 0; i < d->n_xeos; i++){
     		if (d->iguess[i] < d->bounds[i][0]){
    @@ -7606,30 +3553,9 @@ 

    Source code for objective_functions.c

     	d->iguess[10] = d->p[11]/(1.0+3./4.*d->p[10]);
     		
     	if (d->z_em[11] == 0.0){ d->iguess[10] = eps;}
    -		
    -	for (int i = 0; i < d->n_xeos; i++){
    -		if (d->iguess[i] < d->bounds[i][0]){
    -			d->iguess[i] = d->bounds[i][0];
    -		}
    -		if (d->iguess[i] > d->bounds[i][1]){
    -			d->iguess[i] = d->bounds[i][1];
    -		}
    -	}
    -}
    - -
    [docs]/** - endmembers to xeos (muscovite) -*/ -void p2x_ig_mu(void *SS_ref_db, double eps){ - SS_ref *d = (SS_ref *) SS_ref_db; - - d->iguess[0] = d->p[2]/(1-(d->p[0]+d->p[4]+d->p[5]+d->p[3])); - d->iguess[1] = d->p[0]+d->p[4]+d->p[5]+d->p[3]; - d->iguess[2] = d->p[5]; - d->iguess[3] = d->p[3]; - d->iguess[4] = d->p[4]; - - if (d->z_em[5] == 0.0){ d->iguess[2] = eps;} + if (d->z_em[8] == 0.0){ d->iguess[7] = eps;} + if (d->z_em[7] == 0.0){ d->iguess[6] = eps;} + if (d->z_em[6] == 0.0){ d->iguess[5] = eps;} for (int i = 0; i < d->n_xeos; i++){ if (d->iguess[i] < d->bounds[i][0]){ @@ -7713,25 +3639,33 @@

    Source code for objective_functions.c

       endmembers to xeos (spinel)
     */
     void p2x_ig_spn(void *SS_ref_db, double eps){
    -    SS_ref *d  = (SS_ref *) SS_ref_db;
    -    
    -    d->iguess[2] = d->p[6];
    -    d->iguess[3] = d->p[7];
    -    d->iguess[1] = (-d->p[4] - d->p[5])/(d->iguess[2] + d->iguess[3] - 1.0);
    -    d->iguess[0] = (-d->iguess[2] - d->p[0] - d->p[1] + d->iguess[3] + 1.0)/(d->iguess[3] + 1.0);
    -    d->iguess[4] = -3.0*d->p[1]/2.0 - d->iguess[3]*d->iguess[0] + d->iguess[3] - d->iguess[0] + 1.0;
    -    d->iguess[6] = d->iguess[2]*d->iguess[1] + 3.0*d->p[5]/2.0 + d->iguess[3]*d->iguess[1] - d->iguess[1];
    -    d->iguess[5] = -d->iguess[6] + d->iguess[2]*d->iguess[1] - 3.0*d->p[3]/2.0 + d->iguess[3]*d->iguess[0] + d->iguess[3]*d->iguess[1] - 3.0*d->iguess[3]/2.0 + d->iguess[0] - d->iguess[1];
    -    
    -    for (int i = 0; i < d->n_xeos; i++){
    -        if (d->iguess[i] < d->bounds[i][0]){
    -            d->iguess[i] = d->bounds[i][0];
    -        }
    -        if (d->iguess[i] > d->bounds[i][1]){
    -            d->iguess[i] = d->bounds[i][1];
    -        }
    -    }
    +	SS_ref *d  = (SS_ref *) SS_ref_db;
    +
    +	d->iguess[0]  = (1.0 - d->p[6] - d->p[7] - d->p[0] - d->p[1])/(d->p[7] + 1.0);
    +	d->iguess[1]  = (d->p[4] + d->p[5])/(1.0 - d->p[6] - d->p[7]);
    +	d->iguess[2]  = d->p[6];
    +	d->iguess[3]  = d->p[7];
    +	d->iguess[4]  = 3./2.*d->p[0] - 1./2. + 3./2.*d->p[6] + d->p[7] + ((1.0 - d->p[6] - d->p[7] - d->p[0] - d->p[1])/(d->p[7] + 1.0))/2.*(1.0+d->p[7]);
    +	d->iguess[5]  = ((1.0 - d->p[6] - d->p[7] - d->p[0] - d->p[1])/(d->p[7] + 1.0))*(d->p[7] + 1.0) - 3./2.*d->p[3] - 3./2.*d->p[5];
    +	d->iguess[6]  = -3./2.*d->p[4] + ((d->p[4] + d->p[5])/(1.0 - d->p[6] - d->p[7]))*(1./2. -1./2.*d->p[6] - 1./2.*d->p[7]);
    +
    +	if (d->z_em[6]  == 0.0){ d->iguess[2]  = eps;}
    +	if (d->z_em[7]  == 0.0){ d->iguess[3]  = eps;}
    +	if (d->z_em[4]  == 0.0){ d->iguess[6]  = eps;}
    +	if (d->z_em[5]  == 0.0){ d->iguess[6]  = eps;}
    +	if (d->z_em[4]  == 0.0){ d->iguess[1]  = eps;}
    +	if (d->z_em[5]  == 0.0){ d->iguess[1]  = eps;}
    +	
    +	for (int i = 0; i < d->n_xeos; i++){
    +		if (d->iguess[i] < d->bounds[i][0]){
    +			d->iguess[i] = d->bounds[i][0];
    +		}
    +		if (d->iguess[i] > d->bounds[i][1]){
    +			d->iguess[i] = d->bounds[i][1];
    +		}
    +	}
     }
    +
    [docs]/** Endmember to xeos for bi_mp */ @@ -8072,6 +4006,17 @@

    Source code for objective_functions.c

         }
     }
    +
    [docs]/** + Update dpdx matrix of fper_S11 +*/ +void dpdx_ig_fper(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = -1.0; + dp_dx[1][0] = 1.0; +}
    +
    [docs]/** update dpdpx matrix (biotite) */ @@ -8139,20 +4084,19 @@

    Source code for objective_functions.c

         SS_ref *d  = (SS_ref *) SS_ref_db;
         double **dp_dx = d->dp_dx;
     
    -    dp_dx[0][0] = -1.00;      dp_dx[0][1] = -1.00;      dp_dx[0][2] = -1.00;      dp_dx[0][3] = -1.00;      dp_dx[0][4] = -1.00;      dp_dx[0][5] = -1.00;      dp_dx[0][6] = -1.00;      dp_dx[0][7] = -1.00;      dp_dx[0][8] = -1.00;      dp_dx[0][9] = -1.00;      
    -    dp_dx[1][0] = 0.0;      dp_dx[1][1] = 1.00;      dp_dx[1][2] = 0.0;      dp_dx[1][3] = 0.0;      dp_dx[1][4] = 0.0;      dp_dx[1][5] = 0.0;      dp_dx[1][6] = 0.0;      dp_dx[1][7] = 0.0;      dp_dx[1][8] = 0.0;      dp_dx[1][9] = 0.0;      
    -    dp_dx[2][0] = 1.00;      dp_dx[2][1] = 0.0;      dp_dx[2][2] = 0.0;      dp_dx[2][3] = 0.0;      dp_dx[2][4] = 0.0;      dp_dx[2][5] = 0.0;      dp_dx[2][6] = 0.0;      dp_dx[2][7] = 0.0;      dp_dx[2][8] = 0.0;      dp_dx[2][9] = 0.0;      
    -    dp_dx[3][0] = 0.0;      dp_dx[3][1] = 0.0;      dp_dx[3][2] = 1.00;      dp_dx[3][3] = 0.0;      dp_dx[3][4] = 0.0;      dp_dx[3][5] = 0.0;      dp_dx[3][6] = 0.0;      dp_dx[3][7] = 0.0;      dp_dx[3][8] = 0.0;      dp_dx[3][9] = 0.0;      
    -    dp_dx[4][0] = 0.0;      dp_dx[4][1] = 0.0;      dp_dx[4][2] = 0.0;      dp_dx[4][3] = 1.00;      dp_dx[4][4] = 0.0;      dp_dx[4][5] = 0.0;      dp_dx[4][6] = 0.0;      dp_dx[4][7] = 0.0;      dp_dx[4][8] = 0.0;      dp_dx[4][9] = 0.0;      
    -    dp_dx[5][0] = 0.0;      dp_dx[5][1] = 0.0;      dp_dx[5][2] = 0.0;      dp_dx[5][3] = 0.0;      dp_dx[5][4] = 1.00;      dp_dx[5][5] = 0.0;      dp_dx[5][6] = 0.0;      dp_dx[5][7] = 0.0;      dp_dx[5][8] = 0.0;      dp_dx[5][9] = 0.0;      
    -    dp_dx[6][0] = 0.0;      dp_dx[6][1] = 0.0;      dp_dx[6][2] = 0.0;      dp_dx[6][3] = 0.0;      dp_dx[6][4] = 0.0;      dp_dx[6][5] = 1.00;      dp_dx[6][6] = 0.0;      dp_dx[6][7] = 0.0;      dp_dx[6][8] = 0.0;      dp_dx[6][9] = 0.0;      
    -    dp_dx[7][0] = 0.0;      dp_dx[7][1] = 0.0;      dp_dx[7][2] = 0.0;      dp_dx[7][3] = 0.0;      dp_dx[7][4] = 0.0;      dp_dx[7][5] = 0.0;      dp_dx[7][6] = 1.00;      dp_dx[7][7] = 0.0;      dp_dx[7][8] = 0.0;      dp_dx[7][9] = 0.0;      
    -    dp_dx[8][0] = 0.0;      dp_dx[8][1] = 0.0;      dp_dx[8][2] = 0.0;      dp_dx[8][3] = 0.0;      dp_dx[8][4] = 0.0;      dp_dx[8][5] = 0.0;      dp_dx[8][6] = 0.0;      dp_dx[8][7] = 1.00;      dp_dx[8][8] = 0.0;      dp_dx[8][9] = 0.0;      
    -    dp_dx[9][0] = 0.0;      dp_dx[9][1] = 0.0;      dp_dx[9][2] = 0.0;      dp_dx[9][3] = 0.0;      dp_dx[9][4] = 0.0;      dp_dx[9][5] = 0.0;      dp_dx[9][6] = 0.0;      dp_dx[9][7] = 0.0;      dp_dx[9][8] = 1.00;      dp_dx[9][9] = 0.0;      
    -    dp_dx[10][0] = 0.0;      dp_dx[10][1] = 0.0;      dp_dx[10][2] = 0.0;      dp_dx[10][3] = 0.0;      dp_dx[10][4] = 0.0;      dp_dx[10][5] = 0.0;      dp_dx[10][6] = 0.0;      dp_dx[10][7] = 0.0;      dp_dx[10][8] = 0.0;      dp_dx[10][9] = 1.00;      
    +    dp_dx[0][0] = -1.0;      dp_dx[0][1] = -1.0;      dp_dx[0][2] = -1.0;      dp_dx[0][3] = -1.0;      dp_dx[0][4] = -1.0;      dp_dx[0][5] = -1.0;      dp_dx[0][6] = -1.0;      dp_dx[0][7] = -1.0;      dp_dx[0][8] = -1.0;      dp_dx[0][9] = -1.0;      
    +    dp_dx[1][0] = 0.0;      dp_dx[1][1] = 1.0;      dp_dx[1][2] = 0.0;      dp_dx[1][3] = 0.0;      dp_dx[1][4] = 0.0;      dp_dx[1][5] = 0.0;      dp_dx[1][6] = 0.0;      dp_dx[1][7] = 0.0;      dp_dx[1][8] = 0.0;      dp_dx[1][9] = 0.0;      
    +    dp_dx[2][0] = 1.0;      dp_dx[2][1] = 0.0;      dp_dx[2][2] = 0.0;      dp_dx[2][3] = 0.0;      dp_dx[2][4] = 0.0;      dp_dx[2][5] = 0.0;      dp_dx[2][6] = 0.0;      dp_dx[2][7] = 0.0;      dp_dx[2][8] = 0.0;      dp_dx[2][9] = 0.0;      
    +    dp_dx[3][0] = 0.0;      dp_dx[3][1] = 0.0;      dp_dx[3][2] = 1.0;      dp_dx[3][3] = 0.0;      dp_dx[3][4] = 0.0;      dp_dx[3][5] = 0.0;      dp_dx[3][6] = 0.0;      dp_dx[3][7] = 0.0;      dp_dx[3][8] = 0.0;      dp_dx[3][9] = 0.0;      
    +    dp_dx[4][0] = 0.0;      dp_dx[4][1] = 0.0;      dp_dx[4][2] = 0.0;      dp_dx[4][3] = 1.0;      dp_dx[4][4] = 0.0;      dp_dx[4][5] = 0.0;      dp_dx[4][6] = 0.0;      dp_dx[4][7] = 0.0;      dp_dx[4][8] = 0.0;      dp_dx[4][9] = 0.0;      
    +    dp_dx[5][0] = 0.0;      dp_dx[5][1] = 0.0;      dp_dx[5][2] = 0.0;      dp_dx[5][3] = 0.0;      dp_dx[5][4] = 1.0;      dp_dx[5][5] = 0.0;      dp_dx[5][6] = 0.0;      dp_dx[5][7] = 0.0;      dp_dx[5][8] = 0.0;      dp_dx[5][9] = 0.0;      
    +    dp_dx[6][0] = 0.0;      dp_dx[6][1] = 0.0;      dp_dx[6][2] = 0.0;      dp_dx[6][3] = 0.0;      dp_dx[6][4] = 0.0;      dp_dx[6][5] = 1.0;      dp_dx[6][6] = 0.0;      dp_dx[6][7] = 0.0;      dp_dx[6][8] = 0.0;      dp_dx[6][9] = 0.0;      
    +    dp_dx[7][0] = 0.0;      dp_dx[7][1] = 0.0;      dp_dx[7][2] = 0.0;      dp_dx[7][3] = 0.0;      dp_dx[7][4] = 0.0;      dp_dx[7][5] = 0.0;      dp_dx[7][6] = 1.0;      dp_dx[7][7] = 0.0;      dp_dx[7][8] = 0.0;      dp_dx[7][9] = 0.0;      
    +    dp_dx[8][0] = 0.0;      dp_dx[8][1] = 0.0;      dp_dx[8][2] = 0.0;      dp_dx[8][3] = 0.0;      dp_dx[8][4] = 0.0;      dp_dx[8][5] = 0.0;      dp_dx[8][6] = 0.0;      dp_dx[8][7] = 1.0;      dp_dx[8][8] = 0.0;      dp_dx[8][9] = 0.0;      
    +    dp_dx[9][0] = 0.0;      dp_dx[9][1] = 0.0;      dp_dx[9][2] = 0.0;      dp_dx[9][3] = 0.0;      dp_dx[9][4] = 0.0;      dp_dx[9][5] = 0.0;      dp_dx[9][6] = 0.0;      dp_dx[9][7] = 0.0;      dp_dx[9][8] = 1.0;      dp_dx[9][9] = 0.0;      
    +    dp_dx[10][0] = 0.0;      dp_dx[10][1] = 0.0;      dp_dx[10][2] = 0.0;      dp_dx[10][3] = 0.0;      dp_dx[10][4] = 0.0;      dp_dx[10][5] = 0.0;      dp_dx[10][6] = 0.0;      dp_dx[10][7] = 0.0;      dp_dx[10][8] = 0.0;      dp_dx[10][9] = 1.0;      
     }
    -
    [docs]/** update dpdpx matrix (garnet) */ @@ -8188,55 +4132,37 @@

    Source code for objective_functions.c

         dp_dx[10][0] = 0.0;      dp_dx[10][1] = 0.0;      dp_dx[10][2] = 0.0;      dp_dx[10][3] = 0.0;      dp_dx[10][4] = 0.0;      dp_dx[10][5] = 0.0;      dp_dx[10][6] = 0.0;      dp_dx[10][7] = 1.0;      dp_dx[10][8] = 0.0;      dp_dx[10][9] = 0.0;      
     }
    - -
    [docs]/** - Update dpdx matrix of ilm +
    [docs]/** + update dpdpx matrix (ilm) */ void dpdx_ig_ilm(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = 0.0; dp_dx[0][2] = 1.0; dp_dx[0][3] = 0.0; - dp_dx[1][0] = 1.0 - x[1]; dp_dx[1][1] = - x[0]; dp_dx[1][2] = -1.0; dp_dx[1][3] = 0.0; - dp_dx[2][0] = -1.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = -1.0; dp_dx[3][3] = 1.0; - dp_dx[4][0] = x[1]; dp_dx[4][1] = x[0]; dp_dx[4][2] = 1.0; dp_dx[4][3] = -1.0; + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = 0.0; dp_dx[0][1] = 1.0; + dp_dx[1][0] = 1.0; dp_dx[1][1] = -1.0; + dp_dx[2][0] = -1.0; dp_dx[2][1] = 0.0; }
    - -
    [docs]/** - Update dpdx matrix of liqHw +
    [docs]/** + update dpdpx matrix (liquid) */ void dpdx_ig_liq(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; double **dp_dx = d->dp_dx; - dp_dx[0][0] = -0.75*x[9] - 1.0; dp_dx[0][1] = -0.75*x[9] - 1.0; dp_dx[0][2] = -0.75*x[9] - 1.0; dp_dx[0][3] = -0.75*x[9] - 1.0; dp_dx[0][4] = -0.75*x[9] - 1.0; dp_dx[0][5] = -0.75*x[9] - 1.0; dp_dx[0][6] = -0.75*x[9] - 1.0; dp_dx[0][7] = -0.75*x[9] - 1.0; dp_dx[0][8] = -0.75*x[9] - 1.0; dp_dx[0][9] = -0.75*x[6] - 0.75*x[3] - 0.75*x[2] - 0.75*x[10] - 0.75*x[5] - 0.75*x[4] - 0.75*x[8] - 0.75*x[1] - 0.75*x[7] - 0.75*x[0] + 1.0; dp_dx[0][10] = -0.75*x[9] - 1.0; - dp_dx[1][0] = 0.0; dp_dx[1][1] = 0.75*x[9] + 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; dp_dx[1][7] = 0.0; dp_dx[1][8] = 0.0; dp_dx[1][9] = 0.75*x[1] - 1.0; dp_dx[1][10] = 0.0; - dp_dx[2][0] = 0.75*x[9] + 1.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; dp_dx[2][7] = 0.0; dp_dx[2][8] = 0.0; dp_dx[2][9] = 0.75*x[0] - 1.0; dp_dx[2][10] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.75*x[9] + 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; dp_dx[3][7] = 0.0; dp_dx[3][8] = 0.0; dp_dx[3][9] = 0.75*x[2]; dp_dx[3][10] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.75*x[9] + 1.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = 0.0; dp_dx[4][7] = 0.0; dp_dx[4][8] = 0.0; dp_dx[4][9] = 0.75*x[3]; dp_dx[4][10] = 0.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.75*x[9] + 1.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 0.0; dp_dx[5][7] = 0.0; dp_dx[5][8] = 0.0; dp_dx[5][9] = 0.75*x[4]; dp_dx[5][10] = 0.0; - dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 0.75*x[9] + 1.0; dp_dx[6][6] = 0.0; dp_dx[6][7] = 0.0; dp_dx[6][8] = 0.0; dp_dx[6][9] = 0.75*x[5]; dp_dx[6][10] = 0.0; - dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 0.0; dp_dx[7][4] = 0.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 0.75*x[9] + 1.0; dp_dx[7][7] = 0.0; dp_dx[7][8] = 0.0; dp_dx[7][9] = 0.75*x[6]; dp_dx[7][10] = 0.0; - dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 0.0; dp_dx[8][7] = 0.75*x[9] + 1.0; dp_dx[8][8] = 0.0; dp_dx[8][9] = 0.75*x[7]; dp_dx[8][10] = 0.0; - dp_dx[9][0] = 0.0; dp_dx[9][1] = 0.0; dp_dx[9][2] = 0.0; dp_dx[9][3] = 0.0; dp_dx[9][4] = 0.0; dp_dx[9][5] = 0.0; dp_dx[9][6] = 0.0; dp_dx[9][7] = 0.0; dp_dx[9][8] = 0.75*x[9] + 1.0; dp_dx[9][9] = 0.75*x[8]; dp_dx[9][10] = 0.0; + dp_dx[0][0] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][1] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][2] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][3] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][4] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][5] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][6] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][7] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][8] = -3.0*x[9]/4.0 - 1.0; dp_dx[0][9] = -3.0*x[6]/4.0 - 3.0*x[3]/4.0 - 3.0*x[2]/4.0 - 3.0*x[10]/4.0 - 3.0*x[5]/4.0 - 3.0*x[4]/4.0 - 3.0*x[8]/4.0 - 3.0*x[1]/4.0 - 3.0*x[7]/4.0 - 3.0*x[0]/4.0 + 1.0; dp_dx[0][10] = -3.0*x[9]/4.0 - 1.0; + dp_dx[1][0] = 0.0; dp_dx[1][1] = 3.0*x[9]/4.0 + 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; dp_dx[1][5] = 0.0; dp_dx[1][6] = 0.0; dp_dx[1][7] = 0.0; dp_dx[1][8] = 0.0; dp_dx[1][9] = 3.0*x[1]/4.0 - 1.0; dp_dx[1][10] = 0.0; + dp_dx[2][0] = 3.0*x[9]/4.0 + 1.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; dp_dx[2][7] = 0.0; dp_dx[2][8] = 0.0; dp_dx[2][9] = 3.0*x[0]/4.0 - 1.0; dp_dx[2][10] = 0.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 3.0*x[9]/4.0 + 1.0; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; dp_dx[3][7] = 0.0; dp_dx[3][8] = 0.0; dp_dx[3][9] = 3.0*x[2]/4.0; dp_dx[3][10] = 0.0; + dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 3.0*x[9]/4.0 + 1.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = 0.0; dp_dx[4][7] = 0.0; dp_dx[4][8] = 0.0; dp_dx[4][9] = 3.0*x[3]/4.0; dp_dx[4][10] = 0.0; + dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 3.0*x[9]/4.0 + 1.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 0.0; dp_dx[5][7] = 0.0; dp_dx[5][8] = 0.0; dp_dx[5][9] = 3.0*x[4]/4.0; dp_dx[5][10] = 0.0; + dp_dx[6][0] = 0.0; dp_dx[6][1] = 0.0; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 3.0*x[9]/4.0 + 1.0; dp_dx[6][6] = 0.0; dp_dx[6][7] = 0.0; dp_dx[6][8] = 0.0; dp_dx[6][9] = 3.0*x[5]/4.0; dp_dx[6][10] = 0.0; + dp_dx[7][0] = 0.0; dp_dx[7][1] = 0.0; dp_dx[7][2] = 0.0; dp_dx[7][3] = 0.0; dp_dx[7][4] = 0.0; dp_dx[7][5] = 0.0; dp_dx[7][6] = 3.0*x[9]/4.0 + 1.0; dp_dx[7][7] = 0.0; dp_dx[7][8] = 0.0; dp_dx[7][9] = 3.0*x[6]/4.0; dp_dx[7][10] = 0.0; + dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 0.0; dp_dx[8][6] = 0.0; dp_dx[8][7] = 3.0*x[9]/4.0 + 1.0; dp_dx[8][8] = 0.0; dp_dx[8][9] = 3.0*x[7]/4.0; dp_dx[8][10] = 0.0; + dp_dx[9][0] = 0.0; dp_dx[9][1] = 0.0; dp_dx[9][2] = 0.0; dp_dx[9][3] = 0.0; dp_dx[9][4] = 0.0; dp_dx[9][5] = 0.0; dp_dx[9][6] = 0.0; dp_dx[9][7] = 0.0; dp_dx[9][8] = 3.0*x[9]/4.0 + 1.0; dp_dx[9][9] = 3.0*x[8]/4.0; dp_dx[9][10] = 0.0; dp_dx[10][0] = 0.0; dp_dx[10][1] = 0.0; dp_dx[10][2] = 0.0; dp_dx[10][3] = 0.0; dp_dx[10][4] = 0.0; dp_dx[10][5] = 0.0; dp_dx[10][6] = 0.0; dp_dx[10][7] = 0.0; dp_dx[10][8] = 0.0; dp_dx[10][9] = 1.0; dp_dx[10][10] = 0.0; - dp_dx[11][0] = 0.0; dp_dx[11][1] = 0.0; dp_dx[11][2] = 0.0; dp_dx[11][3] = 0.0; dp_dx[11][4] = 0.0; dp_dx[11][5] = 0.0; dp_dx[11][6] = 0.0; dp_dx[11][7] = 0.0; dp_dx[11][8] = 0.0; dp_dx[11][9] = 0.75*x[10]; dp_dx[11][10] = 0.75*x[9] + 1.0; -}
    -
    [docs]/** - update dpdpx matrix (muscovite) -*/ -void dpdx_ig_mu(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double **dp_dx = d->dp_dx; - - dp_dx[0][0] = 0.0; dp_dx[0][1] = 1.0; dp_dx[0][2] = -1.0; dp_dx[0][3] = -1.0; dp_dx[0][4] = -1.0; - dp_dx[1][0] = x[1] - 1.0; dp_dx[1][1] = x[0] - 1.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = 0.0; dp_dx[1][4] = 0.0; - dp_dx[2][0] = 1.0 - x[1]; dp_dx[2][1] = -x[0]; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.0; dp_dx[2][4] = 0.0; - dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 0.0; dp_dx[3][3] = 1.0; dp_dx[3][4] = 0.0; - dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 0.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = 1.0; - dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 1.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; + dp_dx[11][0] = 0.0; dp_dx[11][1] = 0.0; dp_dx[11][2] = 0.0; dp_dx[11][3] = 0.0; dp_dx[11][4] = 0.0; dp_dx[11][5] = 0.0; dp_dx[11][6] = 0.0; dp_dx[11][7] = 0.0; dp_dx[11][8] = 0.0; dp_dx[11][9] = 3.0*x[10]/4.0; dp_dx[11][10] = 3.0*x[9]/4.0 + 1.0; }
    [docs]/** @@ -8287,17 +4213,18 @@

    Source code for objective_functions.c

       update dpdpx matrix (spinel)
     */
     void dpdx_ig_spn(void *SS_ref_db, const double *x){
    -    SS_ref *d  = (SS_ref *) SS_ref_db;
    -    double **dp_dx = d->dp_dx;
    +	SS_ref *d  = (SS_ref *) SS_ref_db;
    +	
    +	double **dp_dx = d->dp_dx;
     
    -    dp_dx[0][0] = -1./3.*x[3] - 1./3.;      dp_dx[0][1] = 0.0;      dp_dx[0][2] = -1.0;      dp_dx[0][3] = 1./3. - 1./3.*x[0];      dp_dx[0][4] = 2./3.;      dp_dx[0][5] = 0.0;      dp_dx[0][6] = 0.0;      
    -    dp_dx[1][0] = -2./3.*x[3] - 2./3.;      dp_dx[1][1] = 0.0;      dp_dx[1][2] = 0.0;      dp_dx[1][3] = 2./3. - 2./3.*x[0];      dp_dx[1][4] = -2./3.;      dp_dx[1][5] = 0.0;      dp_dx[1][6] = 0.0;      
    -    dp_dx[2][0] = 1./3.*x[3] + 1./3.;      dp_dx[2][1] = 1./3.*x[2] + 1./3.*x[3] - 1./3.;      dp_dx[2][2] = 1./3.*x[1];      dp_dx[2][3] = 1./3.*x[0] + 1./3.*x[1] - 1.0;      dp_dx[2][4] = 0.0;      dp_dx[2][5] = 2./3.;      dp_dx[2][6] = 2./3.;      
    -    dp_dx[3][0] = 2./3.*x[3] + 2./3.;      dp_dx[3][1] = 2./3.*x[2] + 2./3.*x[3] - 2./3.;      dp_dx[3][2] = 2./3.*x[1];      dp_dx[3][3] = 2./3.*x[0] + 2./3.*x[1] - 1.0;      dp_dx[3][4] = 0.0;      dp_dx[3][5] = -2./3.;      dp_dx[3][6] = -2./3.;      
    -    dp_dx[4][0] = 0.0;      dp_dx[4][1] = -1./3.*x[2] - 1./3.*x[3] + 1./3.;      dp_dx[4][2] = -1./3.*x[1];      dp_dx[4][3] = -1./3.*x[1];      dp_dx[4][4] = 0.0;      dp_dx[4][5] = 0.0;      dp_dx[4][6] = -2./3.;      
    -    dp_dx[5][0] = 0.0;      dp_dx[5][1] = -2./3.*x[2] - 2./3.*x[3] + 2./3.;      dp_dx[5][2] = -2./3.*x[1];      dp_dx[5][3] = -2./3.*x[1];      dp_dx[5][4] = 0.0;      dp_dx[5][5] = 0.0;      dp_dx[5][6] = 2./3.;      
    -    dp_dx[6][0] = 0.0;      dp_dx[6][1] = 0.0;      dp_dx[6][2] = 1.0;      dp_dx[6][3] = 0.0;      dp_dx[6][4] = 0.0;      dp_dx[6][5] = 0.0;      dp_dx[6][6] = 0.0;      
    -    dp_dx[7][0] = 0.0;      dp_dx[7][1] = 0.0;      dp_dx[7][2] = 0.0;      dp_dx[7][3] = 1.0;      dp_dx[7][4] = 0.0;      dp_dx[7][5] = 0.0;      dp_dx[7][6] = 0.0;      
    +	dp_dx[0][0] = -x[3]/3. - 1./3.;        dp_dx[0][1] = 0.0;         					dp_dx[0][2] = -1.0;        dp_dx[0][3] = -x[0]/3. - 2./3.;        dp_dx[0][4] = 2./3.;       dp_dx[0][5] = 0.0;         dp_dx[0][6] = 0.0;     
    +	dp_dx[1][0] = -2.*x[3]/3. - 2./3.;     dp_dx[1][1] = 0.0;         					dp_dx[1][2] = 0.0;         dp_dx[1][3] = -2.*x[0]/3. - 1./3.;     dp_dx[1][4] = -2./3.;      dp_dx[1][5] = 0.0;         dp_dx[1][6] = 0.0;     
    +	dp_dx[2][0] = x[3]/3. + 1./3.;         dp_dx[2][1] = x[2]/3. + x[3]/3. - 1./3.;         	dp_dx[2][2] = x[1]/3.;        dp_dx[2][3] = x[0]/3. + x[1]/3.;         	dp_dx[2][4] = 0.0;         dp_dx[2][5] = 2./3.;       dp_dx[2][6] = 2./3.;     
    +	dp_dx[3][0] = 2.*x[3]/3. + 2./3.;      dp_dx[3][1] = 2.*x[2]/3. + 2.*x[3]/3. - 2./3.;    dp_dx[3][2] = 2.*x[1]/3.;     dp_dx[3][3] = 2.*x[0]/3. + 2.*x[1]/3.;    dp_dx[3][4] = 0.0;         dp_dx[3][5] = -2./3.;      dp_dx[3][6] = -2./3.;     
    +	dp_dx[4][0] = 0.0;         			dp_dx[4][1] = -x[2]/3. - x[3]/3. + 1./3.;         dp_dx[4][2] = -x[1]/3.;       dp_dx[4][3] = -x[1]/3.;         		dp_dx[4][4] = 0.0;         dp_dx[4][5] = 0.0;         dp_dx[4][6] = -2./3.;     
    +	dp_dx[5][0] = 0.0;         			dp_dx[5][1] = -2.*x[2]/3. - 2.*x[3]/3. + 2./3.;   dp_dx[5][2] = -2.*x[1]/3.;    dp_dx[5][3] = -2.*x[1]/3.;         		dp_dx[5][4] = 0.0;         dp_dx[5][5] = 0.0;         dp_dx[5][6] = 2./3.;     
    +	dp_dx[6][0] = 0.0;         			dp_dx[6][1] = 0.0;         					dp_dx[6][2] = 1.0;         dp_dx[6][3] = 0.0;         			dp_dx[6][4] = 0.0;         dp_dx[6][5] = 0.0;         dp_dx[6][6] = 0.0;     
    +	dp_dx[7][0] = 0.0;         			dp_dx[7][1] = 0.0;        					dp_dx[7][2] = 0.0;         dp_dx[7][3] = 1.0;         			dp_dx[7][4] = 0.0;         dp_dx[7][5] = 0.0;         dp_dx[7][6] = 0.0;     
     }
    @@ -8314,6 +4241,15 @@

    Source code for objective_functions.c

             p[4]           = x[3];
             p[5]           = x[2];
     }
    +
    [docs]/** + Endmember fraction of fper_S11 +*/ +void px_ig_fper(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double *p = d->p; + p[0] = 1.0 - 1.0*x[0]; + p[1] = x[0]; +}
    [docs]/** update px matrix (cordierite) @@ -8361,7 +4297,7 @@

    Source code for objective_functions.c

     void px_ig_fl(void *SS_ref_db, const double *x){
         SS_ref *d  = (SS_ref *) SS_ref_db;
         double *p = d->p;
    -        p[0]           = - x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0;
    +        p[0]           = - x[6] - x[3] - x[2] - x[9] - x[5] - x[4] - x[8] - x[1] - x[7] - x[0] + 1.0;
             p[1]           = x[1];
             p[2]           = x[0];
             p[3]           = x[2];
    @@ -8374,7 +4310,6 @@ 

    Source code for objective_functions.c

             p[10]           = x[9];
     }
    -
    [docs]/** update px matrix (garnet) */ @@ -8408,51 +4343,35 @@

    Source code for objective_functions.c

             p[10]           = x[7];
     }
    -
    [docs]/** - Endmember fraction of ilm +
    [docs]/** + update px matrix (ilm) */ void px_ig_ilm(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; double *p = d->p; - p[0] = x[2]; - p[1] = - x[0]*x[1] + x[0] - x[2]; + p[0] = x[1]; + p[1] = x[0] - x[1]; p[2] = 1.0 - x[0]; - p[3] = - x[2] + x[3]; - p[4] = x[0]*x[1] + x[2] - x[3]; }
    - -
    [docs]/** - Endmember fraction of liqHw +
    [docs]/** + update px matrix (liquid) */ void px_ig_liq(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; double *p = d->p; p[0] = - x[6] - x[3] - x[2] - x[10] - x[5] - x[4] - x[8] - x[1] - x[7] - x[0] + 0.25*x[9]*(-3.0*x[6] - 3.0*x[3] - 3.0*x[2] - 3.0*x[10] - 3.0*x[5] - 3.0*x[4] - 3.0*x[8] - 3.0*x[1] - 3.0*x[7] - 3.0*x[0] + 4.0) + 1.0; - p[1] = 0.75*x[1]*x[9] + x[1] - x[9]; - p[2] = 0.75*x[0]*x[9] + x[0] - x[9]; - p[3] = 0.75*x[2]*x[9] + x[2]; - p[4] = 0.75*x[3]*x[9] + x[3]; - p[5] = 0.75*x[4]*x[9] + x[4]; - p[6] = 0.75*x[5]*x[9] + x[5]; - p[7] = 0.75*x[6]*x[9] + x[6]; - p[8] = 0.75*x[7]*x[9] + x[7]; - p[9] = 0.75*x[8]*x[9] + x[8]; - p[10] = x[9]; - p[11] = 0.75*x[10]*x[9] + x[10]; -}
    -
    [docs]/** - update px matrix (muscovite) -*/ -void px_ig_mu(void *SS_ref_db, const double *x){ - SS_ref *d = (SS_ref *) SS_ref_db; - double *p = d->p; - p[0] = - x[4] - x[2] - x[3] + x[1]; - p[1] = x[0]*x[1] - x[0] - x[1] + 1.0; - p[2] = - x[0]*x[1] + x[0]; - p[3] = x[3]; - p[4] = x[4]; - p[5] = x[2]; + p[1] = 3.0*x[1]*x[9]/4.0 + x[1] - x[9]; + p[2] = 3.0*x[0]*x[9]/4.0 + x[0] - x[9]; + p[3] = 3.0*x[2]*x[9]/4.0 + x[2]; + p[4] = 3.0*x[3]*x[9]/4.0 + x[3]; + p[5] = 3.0*x[4]*x[9]/4.0 + x[4]; + p[6] = 3.0*x[5]*x[9]/4.0 + x[5]; + p[7] = 3.0*x[6]*x[9]/4.0 + x[6]; + p[8] = 3.0*x[7]*x[9]/4.0 + x[7]; + p[9] = 3.0*x[8]*x[9]/4.0 + x[8]; + p[10] = x[9]; + p[11] = 3.0*x[10]*x[9]/4.0 + x[10]; }
    [docs]/** @@ -8499,23 +4418,24 @@

    Source code for objective_functions.c

       update px matrix (spinel)
     */
     void px_ig_spn(void *SS_ref_db, const double *x){
    -    SS_ref *d  = (SS_ref *) SS_ref_db;
    -    double *p = d->p;
    -        p[0]           = -1./3.*x[0]*x[3] - 1./3.*x[0] -x[2] + 1./3.*x[3] + 2./3.*x[4] + 1./3.;
    -        p[1]           = -2./3.*x[0]*x[3] - 2./3.*x[0] + 2./3.*x[3] - 2./3.*x[4] + 2./3.;
    -        p[2]           = 1./3.*x[0]*x[3] + 1./3.*x[0] + 1./3.*x[1]*x[2] + 1./3.*x[1]*x[3] - 1./3.*x[1] -x[3] + 2./3.*x[5] + 2./3.*x[6];
    -        p[3]           = 2./3.*x[0]*x[3] + 2./3.*x[0] + 2./3.*x[1]*x[2] + 2./3.*x[1]*x[3] - 2./3.*x[1] -x[3] - 2./3.*x[5] - 2./3.*x[6];
    -        p[4]           = -1./3.*x[1]*x[2] - 1./3.*x[1]*x[3] + 1./3.*x[1] - 2./3.*x[6];
    -        p[5]           = -2./3.*x[1]*x[2] - 2./3.*x[1]*x[3] + 2./3.*x[1] + 2./3.*x[6];
    -        p[6]           = x[2];
    -        p[7]           = x[3];
    -}
    + SS_ref *d = (SS_ref *) SS_ref_db; + double *p = d->p; + p[0] = 2.*x[4]/3. - x[2] - x[3]*x[0]/3. - 2.*x[3]/3. - x[0]/3. + 1./3.; + p[1] = -2.*x[4]/3. - 2.*x[3]*x[0]/3. - x[3]/3. - 2.*x[0]/3. + 2./3.; + p[2] = 2.*x[5]/3. + 2.*x[6]/3. + x[2]*x[1]/3. + x[3]*x[0]/3. + x[3]*x[1]/3. + x[0]/3. - x[1]/3.; + p[3] = -2.*x[5]/3. - 2.*x[6]/3. + 2.*x[2]*x[1]/3. + 2.*x[3]*x[0]/3. + 2.*x[3]*x[1]/3. + 2.*x[0]/3. - 2.*x[1]/3.; + p[4] = -2.*x[6]/3. - x[2]*x[1]/3. - x[3]*x[1]/3. + x[1]/3.; + p[5] = 2.*x[6]/3. - 2.*x[2]*x[1]/3. - 2.*x[3]*x[1]/3. + 2.*x[1]/3.; + p[6] = x[2]; + p[7] = x[3]; +}
    -
    [docs]/** - objective function of biotite + +
    [docs]/** + Objective function of fper_S11 */ -double obj_ig_bi(unsigned n, const double *x, double *grad, void *SS_ref_db) { +double obj_ig_fper(unsigned n, const double *x, double *grad, void *SS_ref_db){ SS_ref *d = (SS_ref *) SS_ref_db; int n_em = d->n_em; @@ -8527,8 +4447,7 @@

    Source code for objective_functions.c

         double *mu_Gex    = d->mu_Gex;
         double *sf        = d->sf;
         double *mu        = d->mu;
    -    double *d_em      = d->d_em;
    -    px_ig_bi(SS_ref_db,x);
    +    px_ig_fper(SS_ref_db,x);
     
         for (int i = 0; i < n_em; i++){
             mu_Gex[i] = 0.0;
    @@ -8541,25 +4460,11 @@ 

    Source code for objective_functions.c

             }
         }
         
    -    sf[0]          = x[0]*x[1] + x[0]*x[2] + x[0]*x[3] - x[0] - x[1] - x[2] - x[3] - 2.0/3.0*x[4] + 1.0;
    -    sf[1]          = -x[0]*x[1] - x[0]*x[2] - x[0]*x[3] + x[0] + 2.0/3.0*x[4];
    -    sf[2]          = x[2];
    -    sf[3]          = x[3];
    -    sf[4]          = x[1];
    -    sf[5]          = -x[0] + 1.0/3.0*x[4] + 1.0;
    -    sf[6]          = x[0] - 1.0/3.0*x[4];
    -    sf[7]          = -0.5*x[1] - 0.5*x[2] + 0.5;
    -    sf[8]          = 0.5*x[1] + 0.5*x[2] + 0.5;
    -    sf[9]          = 1.0 - x[3];
    -    sf[10]          = x[3];
    -    
    +    sf[0]          = 1.0*x[0];
    +    sf[1]          = 1.0 - x[0];
         
    -    mu[0]          = gb[0] + R*T*creal(clog(4.0*sf[0]*cpow(sf[5], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[0];
    -    mu[1]          = gb[1] + R*T*creal(clog(4.0*sf[1]*cpow(sf[6], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[1];
    -    mu[2]          = gb[2] + R*T*creal(clog(4.0*sf[1]*cpow(sf[5], 2.0)*sf[7]*sf[8]*cpow(sf[9], 2.0))) + mu_Gex[2];
    -    mu[3]          = gb[3] + R*T*creal(clog(sf[4]*cpow(sf[5], 2.0)*cpow(sf[8], 2.0)*cpow(sf[9], 2.0))) + mu_Gex[3];
    -    mu[4]          = gb[4] + R*T*creal(clog(4.0*cpow(sf[10], 2.0)*sf[3]*cpow(sf[5], 2.0)*sf[7]*sf[8])) + mu_Gex[4];
    -    mu[5]          = gb[5] + R*T*creal(clog(sf[2]*cpow(sf[5], 2.0)*cpow(sf[8], 2.0)*cpow(sf[9], 2.0) + d_em[5])) + mu_Gex[5];
    +    mu[0]          = gb[0] + R*T*creal(clog(sf[1])) + mu_Gex[0];
    +    mu[1]          = gb[1] + R*T*creal(clog(sf[0])) + mu_Gex[1];
         
         d->sum_apep = 0.0;
         for (int i = 0; i < n_em; i++){
    @@ -8576,7 +4481,7 @@ 

    Source code for objective_functions.c

         if (grad){
             double *dfx    = d->dfx;
             double **dp_dx = d->dp_dx;
    -        dpdx_ig_bi(SS_ref_db,x);
    +        dpdx_ig_fper(SS_ref_db,x);
             for (int i = 0; i < (d->n_xeos); i++){
                 dfx[i] = 0.0;
                 for (int j = 0; j < n_em; j++){
    @@ -8587,8 +4492,86 @@ 

    Source code for objective_functions.c

         }
     
         return d->df;
    -};
    +}
    + + +
    [docs]/** + objective function of biotite +*/ +double obj_ig_bi(unsigned n, const double *x, double *grad, void *SS_ref_db) { + SS_ref *d = (SS_ref *) SS_ref_db; + + + int n_em = d->n_em; + double P = d->P; + double T = d->T; + double R = d->R; + + double *gb = d->gb_lvl; + double *mat_phi= d->mat_phi; + double *mu_Gex = d->mu_Gex; + double *sf = d->sf; + double *mu = d->mu; + double *d_em = d->d_em; + px_ig_bi(SS_ref_db,x); + + for (int i = 0; i < d->n_em; i++){ + mu_Gex[i] = 0.0; + int it = 0; + for (int j = 0; j < d->n_xeos; j++){ + for (int k = j+1; k < d->n_em; k++){ + mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); + it += 1; + } + } + } + + sf[0] = x[2]*x[0] - x[2] - 2.0/3.0*x[4] + x[3]*x[0] - x[3] + x[0]*x[1] - x[0] - x[1] + 1.0; + sf[1] = -x[2]*x[0] + 2.0/3.0*x[4] - x[3]*x[0] - x[0]*x[1] + x[0]; + sf[2] = x[2]; + sf[3] = x[3]; + sf[4] = x[1]; + sf[5] = 1.0/3.0*x[4] - x[0] + 1.0; + sf[6] = -1.0/3.0*x[4] + x[0]; + sf[7] = -0.5*x[2] - 0.5*x[1] + 0.5; + sf[8] = 0.5*x[2] + 0.5*x[1] + 0.5; + sf[9] = 1.0 - x[3]; + sf[10] = x[3]; + + mu[0] = R*T*creal(clog( 4.0*sf[0]*pow(sf[5], 2.0)*sf[7]*sf[8]*pow(sf[9], 2.0))) + gb[0] + mu_Gex[0]; + mu[1] = R*T*creal(clog( 4.0*sf[1]*pow(sf[6], 2.0)*sf[7]*sf[8]*pow(sf[9], 2.0))) + gb[1] + mu_Gex[1]; + mu[2] = R*T*creal(clog( 4.0*sf[1]*pow(sf[5], 2.0)*sf[7]*sf[8]*pow(sf[9], 2.0))) + gb[2] + mu_Gex[2]; + mu[3] = R*T*creal(clog( sf[4]*pow(sf[5], 2.0)*pow(sf[8], 2.0)*pow(sf[9], 2.0))) + gb[3] + mu_Gex[3]; + mu[4] = R*T*creal(clog( 4.0*sf[3]*pow(sf[5], 2.0)*sf[7]*sf[8])* pow(sf[10], 2.0)) + gb[4] + mu_Gex[4]; + mu[5] = R*T*creal(clog( sf[2]*pow(sf[5], 2.0)*pow(sf[8], 2.0)*pow(sf[9], 2.0) + d_em[5])) + gb[5] + mu_Gex[5]; + + d->sum_apep = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_apep += d->ape[i]*d->p[i]; + } + d->factor = d->fbc/d->sum_apep; + + d->df_raw = 0.0; + for (int i = 0; i < d->n_em; i++){ + d->df_raw += mu[i]*d->p[i]; + } + d->df = d->df_raw * d->factor; + + if (grad){ + double *dfx = d->dfx; + double **dp_dx = d->dp_dx; + dpdx_ig_bi(SS_ref_db,x); + for (int i = 0; i < (d->n_xeos); i++){ + dfx[i] = 0.0; + for (int j = 0; j < n_em; j++){ + dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; + } + grad[i] = creal(dfx[i]); + } + } + return d->df; +};
    [docs]/** objective function of cordierite */ @@ -8661,93 +4644,97 @@

    Source code for objective_functions.c

       objective function of clinopyroxene
     */
     double obj_ig_cpx(unsigned n, const double *x, double *grad, void *SS_ref_db) {
    -    SS_ref *d         = (SS_ref *) SS_ref_db;
     
    -    int n_em          = d->n_em;
    -    double P          = d->P;
    -    double T          = d->T;
    -    double R          = d->R;
    +	SS_ref *d  = (SS_ref *) SS_ref_db;
     
    -    double *gb        = d->gb_lvl;
    -    double *mat_phi   = d->mat_phi;
    -    double *mu_Gex    = d->mu_Gex;
    -    double *sf        = d->sf;
    -    double *mu        = d->mu;
    -    double *d_em      = d->d_em;
    -    px_ig_cpx(SS_ref_db,x);
     
    -    d->sum_v = 0.0;
    -    for (int i = 0; i < n_em; i++){
    -        d->sum_v += d->p[i]*d->v[i];
    -    }
    -    for (int i = 0; i < n_em; i++){
    -        d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v;
    -    }
    -    
    -    for (int i = 0; i < d->n_em; i++){
    -        mu_Gex[i] = 0.0;
    -        int it = 0;
    -        for (int j = 0; j < d->n_xeos; j++){
    -            for (int k = j+1; k < d->n_em; k++){
    -                mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));
    -                it += 1;
    -            }
    -        }
    -    }
    -    
    -    sf[0]          = x[0]*x[1] + x[0]*x[3] - x[0]*x[7] + x[0]*x[8] - x[0] + x[1]*x[4] - x[1] + x[3]*x[4] - x[3] - x[4]*x[7] + x[4]*x[8] - x[4] + x[7] - x[8] + 1.0;
    -    sf[1]          = -x[0]*x[1] - x[0]*x[3] + x[0]*x[7] - x[0]*x[8] + x[0] - x[1]*x[4] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4];
    -    sf[2]          = x[1] + x[3] - x[5] - x[6] - 2.0*x[7] + x[8];
    -    sf[3]          = x[5];
    -    sf[4]          = x[6];
    -    sf[5]          = x[7];
    -    sf[6]          = -x[0]*x[2] - x[1]*x[4] + x[2] - x[3]*x[4] + x[4]*x[7] - x[4]*x[8] + x[4];
    -    sf[7]          = x[0]*x[2] + x[1]*x[4] + x[3]*x[4] - x[4]*x[7] + x[4]*x[8] - x[4];
    -    sf[8]          = -x[2] - x[3] - x[8] + 1.0;
    -    sf[9]          = x[3];
    -    sf[10]          = x[8];
    -    sf[11]          = 1.0 - 0.5*x[1];
    -    sf[12]          = 0.5*x[1];
    -    
    -    
    -    mu[0]          = gb[0] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[8])) + mu_Gex[0];
    -    mu[1]          = gb[1] + R*T*creal(clog(sqrt(sf[11])*sf[1]*sf[7])) + mu_Gex[1];
    -    mu[2]          = gb[2] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[2]*sf[8])) + mu_Gex[2];
    -    mu[3]          = gb[3] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[4]*sf[8] + d_em[3])) + mu_Gex[3];
    -    mu[4]          = gb[4] + R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[3]*sf[8] + d_em[4])) + mu_Gex[4];
    -    mu[5]          = gb[5] + R*T*creal(clog(2.8284*sqrt(sf[0])*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sqrt(sf[5])*sf[8])) + mu_Gex[5];
    -    mu[6]          = gb[6] + R*T*creal(clog(sqrt(sf[11])*sf[2]*sf[9])) + mu_Gex[6];
    -    mu[7]          = gb[7] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[6])) + mu_Gex[7];
    -    mu[8]          = gb[8] + R*T*creal(clog(sf[0]*sqrt(sf[11])*sf[7])) + mu_Gex[8];
    -    mu[9]          = gb[9] + R*T*creal(clog(sf[10]*sqrt(sf[11])*sf[2])) + mu_Gex[9];
    -    
    -    d->sum_apep = 0.0;
    -    for (int i = 0; i < n_em; i++){
    -        d->sum_apep += d->ape[i]*d->p[i];
    -    }
    -    d->factor = d->fbc/d->sum_apep;
    +	int n_em   = d->n_em;
    +	double P   = d->P;
    +	double T   = d->T;
    +	double R   = d->R;
    +
    +	double *gb     = d->gb_lvl;
    +	double *p      = d->p;
    +	double *mat_phi= d->mat_phi;
    +	double *mu_Gex = d->mu_Gex;
    +	double *sf     = d->sf;
    +	double *mu     = d->mu;
    +    double *d_em   = d->d_em;
    +
    +	px_ig_cpx(SS_ref_db,x);
    +
    +	d->sum_v = 0.0;
    +	for (int i = 0; i < d->n_em; i++){
    +		d->sum_v += d->p[i]*d->v[i];
    +	}
    +	for (int i = 0; i < d->n_em; i++){
    +		d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v;
    +	}
    +
    +	for (int i = 0; i < d->n_em; i++){
    +		mu_Gex[i] = 0.0;
    +		int it = 0;
    +		for (int j = 0; j < d->n_xeos; j++){
    +			for (int k = j+1; k < d->n_em; k++){
    +				mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));
    +				it += 1;
    +			}
    +		}
    +	}
    +	
    +    sf[0]           = x[8]*x[4] + x[8]*x[0] - x[8] + x[3]*x[4] + x[3]*x[0] - x[3] - x[4]*x[7] + x[4]*x[1] - x[4] - x[7]*x[0] + x[7] + x[0]*x[1] - x[0] - x[1] + 1.0;
    +    sf[1]           = -x[8]*x[4] - x[8]*x[0] - x[3]*x[4] - x[3]*x[0] + x[4]*x[7] - x[4]*x[1] + x[4] + x[7]*x[0] - x[0]*x[1] + x[0];
    +    sf[2]           = -x[6] - x[5] + x[8] + x[3] - 2.0*x[7] + x[1];
    +    sf[3]           = x[5];
    +    sf[4]           = x[6];
    +    sf[5]           = x[7];
    +    sf[6]           = -x[8]*x[4] - x[3]*x[4] - x[2]*x[0] + x[2] + x[4]*x[7] - x[4]*x[1] + x[4];
    +    sf[7]           = x[8]*x[4] + x[3]*x[4] + x[2]*x[0] - x[4]*x[7] + x[4]*x[1] - x[4];
    +    sf[8]           = -x[8] - x[3] - x[2] + 1.0;
    +    sf[9]           = x[3];
    +    sf[10]           = x[8];
    +    sf[11]           = 1.0 - 0.5*x[1];
    +    sf[12]           = 0.5*x[1];
    +
    +	mu[0]          = R*T*creal(clog(sf[0]*csqrt(sf[11])*sf[8])) + gb[0] + mu_Gex[0];
    +	mu[1]          = R*T*creal(clog(csqrt(sf[11])*sf[1]*sf[7])) + gb[1] + mu_Gex[1];
    +	mu[2]          = R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[2]*sf[8])) + gb[2] + mu_Gex[2];
    +	mu[3]          = R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[4]*sf[8] + d_em[3])) + gb[3] + mu_Gex[3];
    +	mu[4]          = R*T*creal(clog(1.4142*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*sf[3]*sf[8] + d_em[4])) + gb[4] + mu_Gex[4];
    +	mu[5]          = R*T*creal(clog(2.8284*csqrt(sf[0])*cpow(sf[11], 0.25)*cpow(sf[12], 0.25)*csqrt(sf[5])*sf[8])) + gb[5] + mu_Gex[5];
    +	mu[6]          = R*T*creal(clog(csqrt(sf[11])*sf[2]*sf[9])) + gb[6] + mu_Gex[6];
    +	mu[7]          = R*T*creal(clog(sf[0]*csqrt(sf[11])*sf[6])) + gb[7] + mu_Gex[7];
    +	mu[8]          = R*T*creal(clog(sf[0]*csqrt(sf[11])*sf[7])) + gb[8] + mu_Gex[8];
    +	mu[9]          = R*T*creal(clog(sf[10]*csqrt(sf[11])*sf[2])) + gb[9] + mu_Gex[9];
     
    -    d->df_raw = 0.0;
    -    for (int i = 0; i < n_em; i++){
    -        d->df_raw += mu[i]*d->p[i];
    -    }
    -    d->df = d->df_raw * d->factor;
    +	d->sum_apep = 0.0;
    +	for (int i = 0; i < n_em; i++){
    +	   d->sum_apep += d->ape[i]*d->p[i];
    +	}
    +	d->factor = d->fbc/d->sum_apep;
     
    -    if (grad){
    -        double *dfx    = d->dfx;
    -        double **dp_dx = d->dp_dx;
    -        dpdx_ig_cpx(SS_ref_db,x);
    -        for (int i = 0; i < (d->n_xeos); i++){
    -            dfx[i] = 0.0;
    -            for (int j = 0; j < n_em; j++){
    -                dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];
    -            }
    -            grad[i] = creal(dfx[i]);
    -        }
    -    }
    +	d->df_raw = 0.0;
    +	for (int i = 0; i < d->n_em; i++){
    +		d->df_raw += mu[i]*d->p[i];
    +	}
    +	d->df = d->df_raw * d->factor;
    +	
    +	if (grad){
    +	double *dfx    = d->dfx;
    +	double **dp_dx = d->dp_dx;
    +		dpdx_ig_cpx(SS_ref_db,x);
    +		for (int i = 0; i < (d->n_xeos); i++){
    +		   dfx[i] = 0.0;
    +		   for (int j = 0; j < n_em; j++){
    +			   dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];
    +		   }
    +		   grad[i] = creal(dfx[i]);
    +		}
    +	}
    +
    +	return d->df;
    +};
    - return d->df; -}
    [docs]/** objective function of epidote @@ -8819,172 +4806,179 @@

    Source code for objective_functions.c

       objective function of fluid
     */
     double obj_ig_fl(unsigned  n, const double *x, double *grad, void *SS_ref_db) {
    -    SS_ref *d         = (SS_ref *) SS_ref_db;
     
    -    int n_em          = d->n_em;
    -    double P          = d->P;
    -    double T          = d->T;
    -    double R          = d->R;
    +	SS_ref *d  = (SS_ref *) SS_ref_db;
     
    -    double *gb        = d->gb_lvl;
    -    double *mu_Gex    = d->mu_Gex;
    -    double *sf        = d->sf;
    -    double *mu        = d->mu;
    -    double *d_em      = d->d_em;
    -    px_ig_fl(SS_ref_db,x);
     
    -    for (int i = 0; i < n_em; i++){
    -        mu_Gex[i] = 0.0;
    -        int it    = 0;
    -        for (int j = 0; j < d->n_xeos; j++){
    -            for (int k = j+1; k < n_em; k++){
    -                mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);
    -                it += 1;
    -            }
    -        }
    -    }
    -    
    -    sf[0]          = -x[0] - x[1] - x[2] - x[3] - x[4] - x[5] - x[6] - x[7] - x[8] - x[9] + 1.0;
    -    sf[1]          = x[1];
    -    sf[2]          = x[0];
    -    sf[3]          = x[2];
    -    sf[4]          = x[3];
    -    sf[5]          = x[4];
    -    sf[6]          = x[5];
    -    sf[7]          = x[6];
    -    sf[8]          = x[7];
    -    sf[9]          = x[8];
    -    sf[10]          = x[9];
    -    sf[11]          = 1.0 - x[9];
    -    
    -    mu[0]          = gb[0] + R*T*creal(clog(sf[0]*sf[11])) + mu_Gex[0];
    -    mu[1]          = gb[1] + R*T*creal(clog(sf[11]*sf[1])) + mu_Gex[1];
    -    mu[2]          = gb[2] + R*T*creal(clog(sf[11]*sf[2])) + mu_Gex[2];
    -    mu[3]          = gb[3] + R*T*creal(clog(sf[11]*sf[3])) + mu_Gex[3];
    -    mu[4]          = gb[4] + R*T*creal(clog(sf[11]*sf[4])) + mu_Gex[4];
    -    mu[5]          = gb[5] + R*T*creal(clog(sf[11]*sf[5])) + mu_Gex[5];
    -    mu[6]          = gb[6] + R*T*creal(clog(sf[11]*sf[6]+d_em[6])) + mu_Gex[6];
    -    mu[7]          = gb[7] + R*T*creal(clog(sf[11]*sf[7]+d_em[7])) + mu_Gex[7];
    -    mu[8]          = gb[8] + R*T*creal(clog(sf[11]*sf[8])) + mu_Gex[8];
    -    mu[9]          = gb[9] + R*T*creal(clog(sf[11]*sf[9])) + mu_Gex[9];
    -    mu[10]          = gb[10] + R*T*creal(clog(cpow(sf[10], 2.0))) + mu_Gex[10];
    -    
    -    d->sum_apep = 0.0;
    -    for (int i = 0; i < n_em; i++){
    -        d->sum_apep += d->ape[i]*d->p[i];
    -    }
    -    d->factor = d->fbc/d->sum_apep;
    +	int n_em   = d->n_em;
    +	double P   = d->P;
    +	double T   = d->T;
    +	double R   = d->R;
     
    -    d->df_raw = 0.0;
    -    for (int i = 0; i < n_em; i++){
    -        d->df_raw += mu[i]*d->p[i];
    -    }
    -    d->df = d->df_raw * d->factor;
    +	double *gb     = d->gb_lvl;
    +	double *mat_phi= d->mat_phi;
    +	double *mu_Gex = d->mu_Gex;
    +	double *sf     = d->sf;
    +	double *mu     = d->mu;
    +    double *d_em   = d->d_em;
     
    -    if (grad){
    -        double *dfx    = d->dfx;
    -        double **dp_dx = d->dp_dx;
    -        dpdx_ig_fl(SS_ref_db,x);
    -        for (int i = 0; i < (d->n_xeos); i++){
    -            dfx[i] = 0.0;
    -            for (int j = 0; j < n_em; j++){
    -                dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];
    -            }
    -            grad[i] = creal(dfx[i]);
    -        }
    -    }
    +	px_ig_fl(SS_ref_db,x);
    +
    +	for (int i = 0; i < d->n_em; i++){
    +		mu_Gex[i] = 0.0;
    +		int it = 0;
    +		for (int j = 0; j < d->n_xeos; j++){
    +			for (int k = j+1; k < d->n_em; k++){
    +				mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);
    +				it += 1;
    +			}
    +		}
    +	}
    +	
    +    sf[0]           = -x[6] - x[3] - x[2] - x[9] - x[5] - x[4] - x[8] - x[1] - x[7] - x[0] + 1.0;
    +    sf[1]           = x[1];
    +    sf[2]           = x[0];
    +    sf[3]           = x[2];
    +    sf[4]           = x[3];
    +    sf[5]           = x[4];
    +    sf[6]           = x[5];
    +    sf[7]           = x[6];
    +    sf[8]           = x[7];
    +    sf[9]           = x[8];
    +    sf[10]           = x[9];
    +    sf[11]           = 1.0 - x[9];
    +
    +	mu[0]          = R*T*creal(clog(sf[0]*sf[11]))  + gb[0]  + mu_Gex[0];
    +	mu[1]          = R*T*creal(clog(sf[11]*sf[1]))  + gb[1]  + mu_Gex[1];
    +	mu[2]          = R*T*creal(clog(sf[11]*sf[2]))  + gb[2]  + mu_Gex[2];
    +	mu[3]          = R*T*creal(clog(sf[11]*sf[3]))  + gb[3]  + mu_Gex[3];
    +	mu[4]          = R*T*creal(clog(sf[11]*sf[4]))  + gb[4]  + mu_Gex[4];
    +	mu[5]          = R*T*creal(clog(sf[11]*sf[5]))  + gb[5]  + mu_Gex[5];
    +	mu[6]          = R*T*creal(clog(sf[11]*sf[6] + d_em[6]))  + gb[6]  + mu_Gex[6];
    +	mu[7]          = R*T*creal(clog(sf[11]*sf[7] + d_em[7]))  + gb[7]  + mu_Gex[7];
    +	mu[8]          = R*T*creal(clog(sf[11]*sf[8]))  + gb[8]  + mu_Gex[8];
    +	mu[9]          = R*T*creal(clog(sf[11]*sf[9]))  + gb[9]  + mu_Gex[9];
    +	mu[10]         = R*T*creal(clog( pow(sf[10], 2.0))) + gb[10] + mu_Gex[10];
    +
    +	d->sum_apep = 0.0;
    +	for (int i = 0; i < n_em; i++){
    +	   d->sum_apep += d->ape[i]*d->p[i];
    +	}
    +	d->factor = d->fbc/d->sum_apep;
    +
    +	d->df_raw = 0.0;
    +	for (int i = 0; i < d->n_em; i++){
    +		d->df_raw += mu[i]*d->p[i];
    +	}
    +	d->df = d->df_raw * d->factor;
    +	
    +	if (grad){
    +	double *dfx    = d->dfx;
    +	double **dp_dx = d->dp_dx;
    +		dpdx_ig_fl(SS_ref_db,x);
    +		for (int i = 0; i < (d->n_xeos); i++){
    +		   dfx[i] = 0.0;
    +		   for (int j = 0; j < n_em; j++){
    +			   dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];
    +		   }
    +		   grad[i] = creal(dfx[i]);
    +		}
    +	}
    +
    +	return d->df;
    +};
    - return d->df; -}
    [docs]/** objective function of garnet */ double obj_ig_g(unsigned n, const double *x, double *grad, void *SS_ref_db) { - SS_ref *d = (SS_ref *) SS_ref_db; - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; + SS_ref *d = (SS_ref *) SS_ref_db; - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_ig_g(SS_ref_db,x); - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] - x[0] - x[1] + 1.0; - sf[1] = -x[0]*x[1] + x[0]; - sf[2] = x[1]; - sf[3] = -x[2] - x[3] - 2.0*x[4] + 1.0; - sf[4] = x[3]; - sf[5] = x[2]; - sf[6] = x[4]; - sf[7] = x[4]; - - - mu[0] = gb[0] + R*T*creal(clog(cpow(sf[0], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(cpow(sf[1], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(cpow(sf[2], 3.0)*cpow(sf[3], 2.0))) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(cpow(sf[2], 3.0)*cpow(sf[5], 2.0) + d_em[3])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(cpow(sf[0], 3.0)*cpow(sf[4], 2.0) + d_em[4])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(8.0*cpow(sf[0], 3.0)*sf[3]*sqrt(sf[6])*sqrt(sf[7]))) + mu_Gex[5]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; + int n_em = d->n_em; + double P = d->P; + double T = d->T; + double R = d->R; - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; + double *gb = d->gb_lvl; + double *mat_phi= d->mat_phi; + double *mu_Gex = d->mu_Gex; + double *sf = d->sf; + double *mu = d->mu; + double *d_em = d->d_em; - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_ig_g(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } + px_ig_g(SS_ref_db,x); + + d->sum_v = 0.0; + for (int i = 0; i < d->n_em; i++){ + d->sum_v += d->p[i]*d->v[i]; + } + for (int i = 0; i < d->n_em; i++){ + d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; + } + + for (int i = 0; i < d->n_em; i++){ + mu_Gex[i] = 0.0; + int it = 0; + for (int j = 0; j < d->n_xeos; j++){ + for (int k = j+1; k < d->n_em; k++){ + mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); + it += 1; + } + } + } + + sf[0] = x[1]*x[0] - x[1] - x[0] + 1.0; + sf[1] = -x[1]*x[0] + x[0]; + sf[2] = x[1]; + sf[3] = -x[3] - x[2] - 2.0*x[4] + 1.0; + sf[4] = x[3]; + sf[5] = x[2]; + sf[6] = x[4]; + + mu[0] = R*T*creal(clog( pow(sf[0], 3.0)* pow(sf[3], 2.0))) + gb[0] + mu_Gex[0]; + mu[1] = R*T*creal(clog( pow(sf[1], 3.0)* pow(sf[3], 2.0))) + gb[1] + mu_Gex[1]; + mu[2] = R*T*creal(clog( pow(sf[2], 3.0)* pow(sf[3], 2.0))) + gb[2] + mu_Gex[2]; + mu[3] = R*T*creal(clog( pow(sf[2], 3.0)* pow(sf[5], 2.0) + d_em[3])) + gb[3] + mu_Gex[3]; + mu[4] = R*T*creal(clog( pow(sf[0], 3.0)* pow(sf[4], 2.0) + d_em[4])) + gb[4] + mu_Gex[4]; + mu[5] = R*T*creal(clog(8.0* pow(sf[0], 3.0)*sf[3]*sf[6])) + gb[5] + mu_Gex[5]; + + d->sum_apep = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_apep += d->ape[i]*d->p[i]; + } + d->factor = d->fbc/d->sum_apep; + + d->df_raw = 0.0; + for (int i = 0; i < d->n_em; i++){ + d->df_raw += mu[i]*d->p[i]; + } + d->df = d->df_raw * d->factor; + + if (grad){ + double *dfx = d->dfx; + double **dp_dx = d->dp_dx; + dpdx_ig_g(SS_ref_db,x); + for (int i = 0; i < (d->n_xeos); i++){ + dfx[i] = 0.0; + for (int j = 0; j < n_em; j++){ + dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; + } + grad[i] = creal(dfx[i]); + } + } + + return d->df; +};
    - return d->df; -}
    [docs]/** objective function of hornblende */ double obj_ig_hb(unsigned n, const double *x, double *grad, void *SS_ref_db) { - SS_ref *d = (SS_ref *) SS_ref_db; + SS_ref *d = (SS_ref *) SS_ref_db; int n_em = d->n_em; double P = d->P; @@ -9035,9 +5029,7 @@

    Source code for objective_functions.c

         sf[14]          = -0.5*x[1] + 0.5*x[2] - 0.25*x[3] - 0.5*x[6] - 0.5*x[7] + 1.0;
         sf[15]          = 0.5*x[1] - 0.5*x[2] + 0.25*x[3] + 0.5*x[6] + 0.5*x[7];
         sf[16]          = 1.0 - x[7];
    -    sf[17]          = x[7];
    -    
    -    
    +
         mu[0]          = gb[0] + R*T*creal(clog(sf[0]*cpow(sf[10], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[0];
         mu[1]          = gb[1] + R*T*creal(clog(2.0*sf[0]*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[7], 2.0))) + mu_Gex[1];
         mu[2]          = gb[2] + R*T*creal(clog(8.0*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*sf[1]*cpow(sf[3], 3.0)*sf[5]*sf[7])) + mu_Gex[2];
    @@ -9048,7 +5040,7 @@ 

    Source code for objective_functions.c

         mu[7]          = gb[7] + R*T*creal(clog(sf[0]*cpow(sf[12], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[4], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[7];
         mu[8]          = gb[8] + R*T*creal(clog(sf[0]*cpow(sf[13], 2.0)*sf[14]*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[8], 2.0) + d_em[8])) + mu_Gex[8];
         mu[9]          = gb[9] + R*T*creal(clog(8.0*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*sf[2]*cpow(sf[3], 3.0)*sf[5]*sf[7])) + mu_Gex[9];
    -    mu[10]          = gb[10] + R*T*creal(clog(2.0*sf[0]*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[17], 2.0)*cpow(sf[3], 3.0)*cpow(sf[9], 2.0))) + mu_Gex[10];
    +    mu[10]         = gb[10] + R*T*creal(clog(2.0*sf[0]*cpow(sf[10], 2.0)*sqrt(sf[14])*sqrt(sf[15])*cpow(sf[16], 2.0)*cpow(sf[3], 3.0)*cpow(sf[9], 2.0))) + mu_Gex[10];
         
         d->sum_apep = 0.0;
         for (int i = 0; i < n_em; i++){
    @@ -9076,192 +5068,90 @@ 

    Source code for objective_functions.c

         }
     
         return d->df;
    -};
    - +}
    -
    [docs]/** - Objective function of ilm -*/ -double obj_ig_ilm(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_ig_ilm(SS_ref_db,x); - - for (int i = 0; i < n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); - it += 1; - } - } - } - - sf[0] = -0.5*x[0]*x[1] + 0.5*x[0] + 0.5*x[2]; - sf[1] = 0.5*x[0] - 0.5*x[3]; - sf[2] = 1.0 - x[0]; - sf[3] = 0.5*x[0]*x[1] - 0.5*x[2] + 0.5*x[3]; - sf[4] = -0.5*x[0]*x[1] + 0.5*x[0] - 0.5*x[2]; - sf[5] = 0.5*x[0] + 0.5*x[3]; - sf[6] = 1.0 - x[0]; - sf[7] = 0.5*x[0]*x[1] + 0.5*x[2] - 0.5*x[3]; - - - mu[0] = gb[0] + R*T*creal(clog(sqrt(sf[0])*sqrt(sf[5]))) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(2.0*cpow(sf[0], 0.25)*cpow(sf[1], 0.25)*cpow(sf[4], 0.25)*cpow(sf[5], 0.25))) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sqrt(sf[2])*sqrt(sf[6]) + d_em[2])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sqrt(sf[3])*sqrt(sf[5]))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(2.0*cpow(sf[1], 0.25)*cpow(sf[3], 0.25)*cpow(sf[5], 0.25)*cpow(sf[7], 0.25))) + mu_Gex[4]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_ig_ilm(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } + +
    [docs]/** + objective function of ilmenite +*/ +double obj_ig_ilm(unsigned n, const double *x, double *grad, void *SS_ref_db) { - return d->df; -}
    - + SS_ref *d = (SS_ref *) SS_ref_db; - -
    [docs]/** - Objective function of liqHw -*/ -double obj_ig_liq(unsigned n, const double *x, double *grad, void *SS_ref_db){ - SS_ref *d = (SS_ref *) SS_ref_db; - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; + int n_em = d->n_em; + double P = d->P; + double T = d->T; + double R = d->R; - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_ig_liq(SS_ref_db,x); + double *gb = d->gb_lvl; + double *mat_phi= d->mat_phi; + double *mu_Gex = d->mu_Gex; + double *sf = d->sf; + double *mu = d->mu; + double *d_em = d->d_em; - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = - x[6] - x[3] - x[2] - x[10] - x[5] - x[4] - x[8] - x[1] - x[7] - x[0] + 0.25*x[9]*(-3.0*x[6] - 3.0*x[3] - 3.0*x[2] - 3.0*x[10] - 3.0*x[5] - 3.0*x[4] - 3.0*x[8] - 3.0*x[1] - 3.0*x[7] - 3.0*x[0] + 4.0) + 1.0; - sf[1] = 0.75*x[1]*x[9] + x[1] - x[9]; - sf[2] = 0.75*x[0]*x[9] + x[0] - x[9]; - sf[3] = 0.75*x[4]*x[9] + x[4]; - sf[4] = 0.75*x[5]*x[9] + x[5]; - sf[5] = 0.75*x[6]*x[9] + x[6]; - sf[6] = 0.75*x[7]*x[9] + x[7]; - sf[7] = 0.75*x[8]*x[9] + x[8]; - sf[8] = x[9]; - sf[9] = x[3] + x[2] + 0.75*x[9]*(x[3] + x[2]); - sf[10] = -0.75*x[10]*x[9] - x[10] + 1.0; - sf[11] = 4.0*x[2]*(0.75*x[9] + 1.0); - sf[12] = 4.0*x[3]*(0.75*x[9] + 1.0); - sf[13] = x[0]*(0.75*x[9] + 1.0) - x[9]; - sf[14] = x[1]*(0.75*x[9] + 1.0) - x[9]; - sf[15] = -2.0*x[9] + (0.75*x[9] + 1.0)*(4.0*x[3] + 4.0*x[2] + x[1] + x[0]); - sf[16] = x[10]*(0.75*x[9] + 1.0); - sf[17] = -0.75*x[10]*x[9] - x[10] + 1.0; - - - mu[0] = R*T*creal(clog(sf[0]*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[0] + mu_Gex[0]; - mu[1] = R*T*creal(clog(sf[14]*sf[1]*1.0/sf[15]*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[1] + mu_Gex[1]; - mu[2] = R*T*creal(clog(sf[13]*sf[2]*1.0/sf[15]*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[2] + mu_Gex[2]; - mu[3] = R*T*creal(clog(cpow(sf[11], 4.0)*sf[9]*cpow(sf[15], -4.0)*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[3] + mu_Gex[3]; - mu[4] = R*T*creal(clog(cpow(sf[12], 4.0)*sf[9]*cpow(sf[15], -4.0)*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[4] + mu_Gex[4]; - mu[5] = R*T*creal(clog(sf[3]*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[5] + mu_Gex[5]; - mu[6] = R*T*creal(clog(sf[4]*1.0/sf[10]*cpow(sf[17], 2.0) + d_em[6])) + gb[6] + mu_Gex[6]; - mu[7] = R*T*creal(clog(sf[5]*1.0/sf[10]*cpow(sf[17], 2.0) + d_em[7])) + gb[7] + mu_Gex[7]; - mu[8] = R*T*creal(clog(sf[6]*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[8] + mu_Gex[8]; - mu[9] = R*T*creal(clog(sf[7]*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[9] + mu_Gex[9]; - mu[10] = R*T*creal(clog(sf[8]*1.0/sf[10]*cpow(sf[17], 2.0))) + gb[10] + mu_Gex[10]; - mu[11] = R*T*creal(clog(cpow(sf[16], 2.0))) + gb[11] + mu_Gex[11]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; + px_ig_ilm(SS_ref_db,x); - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; + for (int i = 0; i < d->n_em; i++){ + mu_Gex[i] = 0.0; + int it = 0; + for (int j = 0; j < d->n_xeos; j++){ + for (int k = j+1; k < d->n_em; k++){ + mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]); + it += 1; + } + } + } + + sf[0] = 0.5*x[1] + 0.5*x[0]; + sf[1] = -0.5*x[1] + 0.5*x[0]; + sf[2] = 1.0 - x[0]; + sf[3] = -0.5*x[1] + 0.5*x[0]; + sf[4] = 0.5*x[1] + 0.5*x[0]; + sf[5] = 1.0 - x[0]; - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_ig_liq(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } + mu[0] = R*T*creal(clog(csqrt(sf[0])*csqrt(sf[4]))) + gb[0] + mu_Gex[0]; + mu[1] = R*T*creal(clog(2.0*cpow(sf[0], 0.25)*cpow(sf[1], 0.25)*cpow(sf[3], 0.25)*cpow(sf[4], 0.25))) + gb[1] + mu_Gex[1]; + mu[2] = R*T*creal(clog(csqrt(sf[2])*csqrt(sf[5]) + d_em[2])) + gb[2] + mu_Gex[2]; - return d->df; -}
    + d->sum_apep = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_apep += d->ape[i]*d->p[i]; + } + d->factor = d->fbc/d->sum_apep; + d->df_raw = 0.0; + for (int i = 0; i < d->n_em; i++){ + d->df_raw += mu[i]*d->p[i]; + } + d->df = d->df_raw * d->factor; + + if (grad){ + double *dfx = d->dfx; + double **dp_dx = d->dp_dx; + dpdx_ig_ilm(SS_ref_db,x); + for (int i = 0; i < (d->n_xeos); i++){ + dfx[i] = 0.0; + for (int j = 0; j < n_em; j++){ + dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; + } + grad[i] = creal(dfx[i]); + } + } -
    [docs]/** - objective function of muscovite + return d->df; +};
    + +
    [docs]/** + objective function of liquid */ -double obj_ig_mu(unsigned n, const double *x, double *grad, void *SS_ref_db) { +double obj_ig_liq(unsigned n, const double *x, double *grad, void *SS_ref_db) { SS_ref *d = (SS_ref *) SS_ref_db; - + double muGex; int n_em = d->n_em; double P = d->P; double T = d->T; @@ -9272,9 +5162,9 @@

    Source code for objective_functions.c

     	double *mu_Gex = d->mu_Gex;
     	double *sf     = d->sf;
     	double *mu     = d->mu;
    -
    -	px_ig_mu(SS_ref_db,x);
    -
    +    double *d_em   = d->d_em;
    +	px_ig_liq(SS_ref_db,x);
    +	
     	d->sum_v = 0.0;
     	for (int i = 0; i < d->n_em; i++){
     		d->sum_v += d->p[i]*d->v[i];
    @@ -9284,33 +5174,48 @@ 

    Source code for objective_functions.c

     	}
     
     	for (int i = 0; i < d->n_em; i++){
    -		mu_Gex[i] = 0.0;
    +		muGex = 0.0;
     		int it = 0;
     		for (int j = 0; j < d->n_xeos; j++){
     			for (int k = j+1; k < d->n_em; k++){
    -				mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));
    +				muGex -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));
     				it += 1;
     			}
     		}
    +        mu_Gex[i] = muGex;
     	}
    -	
    -    sf[0]           = -x[4] - x[3] + 1.0;
    -    sf[1]           = x[3];
    -    sf[2]           = x[4];
    -    sf[3]           = x[0]*x[1] - x[0] - x[1] + 1.0;
    -    sf[4]           = -x[0]*x[1] + x[0];
    -    sf[5]           = x[1];
    -    sf[6]           = 1.0 - x[2];
    -    sf[7]           = x[2];
    -    sf[8]           = -0.5*x[4] - 0.5*x[1] + 1.0;
    -    sf[9]           = 0.5*x[4] + 0.5*x[1];
    -	
    -	mu[0]          = R*T*creal(clog(4.0*sf[0]*sf[5]*sf[6]*sf[8]*sf[9]))  + gb[0] + mu_Gex[0];
    -	mu[1]          = R*T*creal(clog(sf[0]*sf[3]*sf[6]* pow(sf[8], 2.0))) + gb[1] + mu_Gex[1];
    -	mu[2]          = R*T*creal(clog(sf[0]*sf[4]*sf[6]* pow(sf[8], 2.0))) + gb[2] + mu_Gex[2];
    -	mu[3]          = R*T*creal(clog(4.0*sf[1]*sf[5]*sf[6]*sf[8]*sf[9]))  + gb[3] + mu_Gex[3];
    -	mu[4]          = R*T*creal(clog(sf[2]*sf[5]*sf[6]* pow(sf[9], 2.0))) + gb[4] + mu_Gex[4];
    -	mu[5]          = R*T*creal(clog(4.0*sf[0]*sf[5]*sf[7]*sf[8]*sf[9]))  + gb[5] + mu_Gex[5];
    +
    +	sf[0]           = -x[6] - x[3] - x[2] - x[10] - x[5] - x[4] - x[8] - x[1] - x[7] - x[0] + 0.25*x[9]*(-3.0*x[6] - 3.0*x[3] - 3.0*x[2] - 3.0*x[10] - 3.0*x[5] - 3.0*x[4] - 3.0*x[8] - 3.0*x[1] - 3.0*x[7] - 3.0*x[0] + 4.0) + 1.0;
    +	sf[1]           = 0.75*x[1]*x[9] + x[1] - x[9];
    +	sf[2]           = 0.75*x[0]*x[9] + x[0] - x[9];
    +	sf[3]           = 0.75*x[4]*x[9] + x[4];
    +	sf[4]           = 0.75*x[5]*x[9] + x[5];
    +	sf[5]           = 0.75*x[6]*x[9] + x[6];
    +	sf[6]           = 0.75*x[7]*x[9] + x[7];
    +	sf[7]           = 0.75*x[8]*x[9] + x[8];
    +	sf[8]           = x[9];
    +	sf[9]           = x[3] + x[2] + 0.75*x[9]*(x[3] + x[2]);
    +	sf[10]          = -0.75*x[10]*x[9] - x[10] + 1.0;
    +	sf[11]          = 4.0*x[2];
    +	sf[12]          = 4.0*x[3];
    +	sf[13]          = x[0];
    +	sf[14]          = x[1];
    +	sf[15]          = 4.0*x[3] + 4.0*x[2] + x[1] + x[0];
    +	sf[16]          = x[10];
    +	sf[17]          = 1.0 - x[10];
    +
    +	mu[0]         = R*T*creal(clog( sf[0]*1.0/sf[10]*pow(sf[17], 2.0))) 					+ gb[0] + mu_Gex[0];
    +	mu[1]         = R*T*creal(clog( 1.0/sf[10]*sf[14]*1.0/sf[15]*pow(sf[17], 2.0)*sf[1])) 	+ gb[1] + mu_Gex[1];
    +	mu[2]         = R*T*creal(clog( 1.0/sf[10]*sf[13]*1.0/sf[15]*pow(sf[17], 2.0)*sf[2])) 	+ gb[2] + mu_Gex[2];
    +	mu[3]         = R*T*creal(clog( 1.0/sf[10]*pow(sf[11], 4.0)* (1./pow(sf[15], 4.0))*pow(sf[17], 2.0)*sf[9])) + gb[3] + mu_Gex[3];
    +	mu[4]         = R*T*creal(clog( 1.0/sf[10]*pow(sf[12], 4.0)* (1./pow(sf[15], 4.0))*pow(sf[17], 2.0)*sf[9])) + gb[4] + mu_Gex[4];
    +	mu[5]         = R*T*creal(clog( 1.0/sf[10]*pow(sf[17], 2.0)*sf[3])) 					+ gb[5] + mu_Gex[5];
    +	mu[6]         = R*T*creal(clog( 1.0/sf[10]*pow(sf[17], 2.0)*sf[4] + d_em[6])) 			+ gb[6] + mu_Gex[6];
    +	mu[7]         = R*T*creal(clog( 1.0/sf[10]*pow(sf[17], 2.0)*sf[5] + d_em[7])) 			+ gb[7] + mu_Gex[7];
    +	mu[8]         = R*T*creal(clog( 1.0/sf[10]*pow(sf[17], 2.0)*sf[6])) 					+ gb[8] + mu_Gex[8];
    +	mu[9]         = R*T*creal(clog( 1.0/sf[10]*pow(sf[17], 2.0)*sf[7])) 					+ gb[9] + mu_Gex[9];
    +	mu[10]        = R*T*creal(clog( 1.0/sf[10]*pow(sf[17], 2.0)*sf[8])) 					+ gb[10] + mu_Gex[10];
    +	mu[11]        = R*T*creal(clog( pow(sf[16], 2.0))) 										+ gb[11] + mu_Gex[11];
     
     	d->sum_apep = 0.0;
     	for (int i = 0; i < n_em; i++){
    @@ -9327,7 +5232,7 @@ 

    Source code for objective_functions.c

     	if (grad){
     	double *dfx    = d->dfx;
     	double **dp_dx = d->dp_dx;
    -		dpdx_ig_mu(SS_ref_db,x);
    +		dpdx_ig_liq(SS_ref_db,x);
     		for (int i = 0; i < (d->n_xeos); i++){
     		   dfx[i] = 0.0;
     		   for (int j = 0; j < n_em; j++){
    @@ -9340,6 +5245,7 @@ 

    Source code for objective_functions.c

     	return d->df;
     };
    +
    [docs]/** objective function of olivine */ @@ -9371,16 +5277,108 @@

    Source code for objective_functions.c

     			}
     		}
     	}
    -    sf[0]          =  x[2] - x[0] + 1.0;
    -    sf[1]          = -x[2] + x[0];
    -    sf[2]          =  x[1]*x[0] - x[1] - x[2] - x[0] + 1.0;
    -    sf[3]          = -x[1]*x[0] + x[2] + x[0];
    -    sf[4]          =  x[1];
    -    
    -	mu[0]          = R*T*creal(clog(sf[0]*sf[4])) + gb[0] + mu_Gex[0];
    -	mu[1]          = R*T*creal(clog(sf[1]*sf[3])) + gb[1] + mu_Gex[1];
    -	mu[2]          = R*T*creal(clog(sf[0]*sf[2])) + gb[2] + mu_Gex[2];
    -	mu[3]          = R*T*creal(clog(sf[0]*sf[3])) + gb[3] + mu_Gex[3];
    +    sf[0]          =  x[2] - x[0] + 1.0;
    +    sf[1]          = -x[2] + x[0];
    +    sf[2]          =  x[1]*x[0] - x[1] - x[2] - x[0] + 1.0;
    +    sf[3]          = -x[1]*x[0] + x[2] + x[0];
    +    sf[4]          =  x[1];
    +    
    +	mu[0]          = R*T*creal(clog(sf[0]*sf[4])) + gb[0] + mu_Gex[0];
    +	mu[1]          = R*T*creal(clog(sf[1]*sf[3])) + gb[1] + mu_Gex[1];
    +	mu[2]          = R*T*creal(clog(sf[0]*sf[2])) + gb[2] + mu_Gex[2];
    +	mu[3]          = R*T*creal(clog(sf[0]*sf[3])) + gb[3] + mu_Gex[3];
    +
    +	d->sum_apep = 0.0;
    +	for (int i = 0; i < n_em; i++){
    +	   d->sum_apep += d->ape[i]*d->p[i];
    +	}
    +	d->factor = d->fbc/d->sum_apep;
    +
    +	d->df_raw = 0.0;
    +	for (int i = 0; i < d->n_em; i++){
    +		d->df_raw += mu[i]*d->p[i];
    +	}
    +	d->df = d->df_raw * d->factor;
    +	
    +	if (grad){
    +	double *dfx    = d->dfx;
    +	double **dp_dx = d->dp_dx;
    +		dpdx_ig_ol(SS_ref_db,x);
    +		for (int i = 0; i < (d->n_xeos); i++){
    +		   dfx[i] = 0.0;
    +		   for (int j = 0; j < n_em; j++){
    +			   dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];
    +		   }
    +		   grad[i] = creal(dfx[i]);
    +		}
    +	}
    +
    +	return d->df;
    +};
    + +
    [docs]/** + objective function of orthopyroxene +*/ +double obj_ig_opx(unsigned n, const double *x, double *grad, void *SS_ref_db) { + + SS_ref *d = (SS_ref *) SS_ref_db; + + + int n_em = d->n_em; + double P = d->P; + double T = d->T; + double R = d->R; + + double *gb = d->gb_lvl; + double *mat_phi= d->mat_phi; + double *mu_Gex = d->mu_Gex; + double *sf = d->sf; + double *mu = d->mu; + double *d_em = d->d_em; + + px_ig_opx(SS_ref_db,x); + + d->sum_v = 0.0; + for (int i = 0; i < d->n_em; i++){ + d->sum_v += d->p[i]*d->v[i]; + } + for (int i = 0; i < d->n_em; i++){ + d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; + } + + for (int i = 0; i < d->n_em; i++){ + mu_Gex[i] = 0.0; + int it = 0; + for (int j = 0; j < d->n_xeos; j++){ + for (int k = j+1; k < d->n_em; k++){ + mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); + it += 1; + } + } + } + + sf[0] = x[7]*x[3] + x[7]*x[0] - x[7] - x[3]*x[5] + x[3]*x[1] - x[3] - x[5]*x[0] + x[5] + x[0]*x[1] - x[0] - x[1] + 1.0; + sf[1] = -x[7]*x[3] - x[7]*x[0] + x[3]*x[5] - x[3]*x[1] + x[3] + x[5]*x[0] - x[0]*x[1] + x[0]; + sf[2] = -x[6] - x[4] + x[7] - 2.0*x[5] + x[1]; + sf[3] = x[4]; + sf[4] = x[6]; + sf[5] = x[5]; + sf[6] = x[2]*x[0] - x[2] - x[7]*x[3] + x[7]*x[0] - x[7] + x[3]*x[5] - x[3]*x[1] + x[3] - x[0] + 1.0; + sf[7] = -x[2]*x[0] + x[7]*x[3] - x[7]*x[0] - x[3]*x[5] + x[3]*x[1] - x[3] + x[0]; + sf[8] = x[2]; + sf[9] = x[7]; + sf[10] = 1.0 - 0.5*x[1]; + sf[11] = 0.5*x[1]; + + mu[0] = R*T*creal(clog(sf[0]*csqrt(sf[10])*sf[6])) + gb[0] + mu_Gex[0]; + mu[1] = R*T*creal(clog(csqrt(sf[10])*sf[1]*sf[7])) + gb[1] + mu_Gex[1]; + mu[2] = R*T*creal(clog(sf[0]*csqrt(sf[10])*sf[7])) + gb[2] + mu_Gex[2]; + mu[3] = R*T*creal(clog(sf[0]*csqrt(sf[10])*sf[8])) + gb[3] + mu_Gex[3]; + mu[4] = R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[2]*sf[6])) + gb[4] + mu_Gex[4]; + mu[5] = R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[4]*sf[6] + d_em[5])) + gb[5] + mu_Gex[5]; + mu[6] = R*T*creal(clog(2.8284*csqrt(sf[0])*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*csqrt(sf[5])*sf[6])) + gb[6] + mu_Gex[6]; + mu[7] = R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[3]*sf[6] + d_em[7])) + gb[7] + mu_Gex[7]; + mu[8] = R*T*creal(clog(csqrt(sf[10])*sf[2]*sf[9])) + gb[8] + mu_Gex[8]; d->sum_apep = 0.0; for (int i = 0; i < n_em; i++){ @@ -9397,7 +5395,7 @@

    Source code for objective_functions.c

     	if (grad){
     	double *dfx    = d->dfx;
     	double **dp_dx = d->dp_dx;
    -		dpdx_ig_ol(SS_ref_db,x);
    +		dpdx_ig_opx(SS_ref_db,x);
     		for (int i = 0; i < (d->n_xeos); i++){
     		   dfx[i] = 0.0;
     		   for (int j = 0; j < n_em; j++){
    @@ -9410,95 +5408,6 @@ 

    Source code for objective_functions.c

     	return d->df;
     };
    -
    [docs]/** - objective function of orthopyroxene -*/ -double obj_ig_opx(unsigned n, const double *x, double *grad, void *SS_ref_db) { - SS_ref *d = (SS_ref *) SS_ref_db; - - int n_em = d->n_em; - double P = d->P; - double T = d->T; - double R = d->R; - - double *gb = d->gb_lvl; - double *mat_phi = d->mat_phi; - double *mu_Gex = d->mu_Gex; - double *sf = d->sf; - double *mu = d->mu; - double *d_em = d->d_em; - px_ig_opx(SS_ref_db,x); - - d->sum_v = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_v += d->p[i]*d->v[i]; - } - for (int i = 0; i < n_em; i++){ - d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; - } - - for (int i = 0; i < d->n_em; i++){ - mu_Gex[i] = 0.0; - int it = 0; - for (int j = 0; j < d->n_xeos; j++){ - for (int k = j+1; k < d->n_em; k++){ - mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); - it += 1; - } - } - } - - sf[0] = x[0]*x[1] - x[0]*x[5] + x[0]*x[7] - x[0] + x[1]*x[3] - x[1] - x[3]*x[5] + x[3]*x[7] - x[3] + x[5] - x[7] + 1.0; - sf[1] = -x[0]*x[1] + x[0]*x[5] - x[0]*x[7] + x[0] - x[1]*x[3] + x[3]*x[5] - x[3]*x[7] + x[3]; - sf[2] = x[1] - x[4] - 2.0*x[5] - x[6] + x[7]; - sf[3] = x[4]; - sf[4] = x[6]; - sf[5] = x[5]; - sf[6] = x[0]*x[2] + x[0]*x[7] - x[0] - x[1]*x[3] - x[2] + x[3]*x[5] - x[3]*x[7] + x[3] - x[7] + 1.0; - sf[7] = -x[0]*x[2] - x[0]*x[7] + x[0] + x[1]*x[3] - x[3]*x[5] + x[3]*x[7] - x[3]; - sf[8] = x[2]; - sf[9] = x[7]; - sf[10] = 1.0 - 0.5*x[1]; - sf[11] = 0.5*x[1]; - - - mu[0] = gb[0] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[6])) + mu_Gex[0]; - mu[1] = gb[1] + R*T*creal(clog(sqrt(sf[10])*sf[1]*sf[7])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[7])) + mu_Gex[2]; - mu[3] = gb[3] + R*T*creal(clog(sf[0]*sqrt(sf[10])*sf[8])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[2]*sf[6])) + mu_Gex[4]; - mu[5] = gb[5] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[4]*sf[6] + d_em[5])) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(2.8284*sqrt(sf[0])*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sqrt(sf[5])*sf[6])) + mu_Gex[6]; - mu[7] = gb[7] + R*T*creal(clog(1.4142*cpow(sf[10], 0.25)*cpow(sf[11], 0.25)*sf[3]*sf[6] + d_em[7])) + mu_Gex[7]; - mu[8] = gb[8] + R*T*creal(clog(sqrt(sf[10])*sf[2]*sf[9])) + mu_Gex[8]; - - d->sum_apep = 0.0; - for (int i = 0; i < n_em; i++){ - d->sum_apep += d->ape[i]*d->p[i]; - } - d->factor = d->fbc/d->sum_apep; - - d->df_raw = 0.0; - for (int i = 0; i < n_em; i++){ - d->df_raw += mu[i]*d->p[i]; - } - d->df = d->df_raw * d->factor; - - if (grad){ - double *dfx = d->dfx; - double **dp_dx = d->dp_dx; - dpdx_ig_opx(SS_ref_db,x); - for (int i = 0; i < (d->n_xeos); i++){ - dfx[i] = 0.0; - for (int j = 0; j < n_em; j++){ - dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; - } - grad[i] = creal(dfx[i]); - } - } - - return d->df; -}
    [docs]/** objective function of plagioclase 4T @@ -9582,87 +5491,80 @@

    Source code for objective_functions.c

       objective function of spinel
     */
     double obj_ig_spn(unsigned n, const double *x, double *grad, void *SS_ref_db) {
    -    SS_ref *d         = (SS_ref *) SS_ref_db;
    + 
    +	SS_ref *d  = (SS_ref *) SS_ref_db;
     
    -    int n_em          = d->n_em;
    -    double P          = d->P;
    -    double T          = d->T;
    -    double R          = d->R;
    +	int n_em   = d->n_em;
    +	double P   = d->P;
    +	double T   = d->T;
    +	double R   = d->R;
     
    -    double *gb        = d->gb_lvl;
    -    double *mat_phi   = d->mat_phi;
    -    double *mu_Gex    = d->mu_Gex;
    -    double *sf        = d->sf;
    -    double *mu        = d->mu;
    -    double *d_em      = d->d_em;
    -    px_ig_spn(SS_ref_db,x);
    +	double *gb     = d->gb_lvl;
    +	double *mat_phi= d->mat_phi;
    +	double *mu_Gex = d->mu_Gex;
    +	double *sf     = d->sf;
    +	double *mu     = d->mu;
    +    double *d_em   = d->d_em;
     
    -    d->sum_v = 0.0;
    -    for (int i = 0; i < n_em; i++){
    -        d->sum_v += d->p[i]*d->v[i];
    -    }
    -    for (int i = 0; i < n_em; i++){
    -        d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v;
    -    }
    -    
    -    for (int i = 0; i < d->n_em; i++){
    -        mu_Gex[i] = 0.0;
    -        int it = 0;
    -        for (int j = 0; j < d->n_xeos; j++){
    -            for (int k = j+1; k < d->n_em; k++){
    -                mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k]));
    -                it += 1;
    -            }
    -        }
    -    }
    -    
    -    sf[0]          = -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] + 1.0/3.0*x[3] + 2.0/3.0*x[4] + 1.0/3.0;
    -    sf[1]          = 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] + 2.0/3.0*x[5];
    -    sf[2]          = 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] - 1.0/3.0*x[3] - 2.0/3.0*x[4] - 2.0/3.0*x[5] - 2.0/3.0*x[6] + 2.0/3.0;
    -    sf[3]          = -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] + 2.0/3.0*x[6];
    -    sf[4]          = -1.0/3.0*x[0]*x[3] - 1.0/3.0*x[0] + 1.0/3.0*x[3] - 1.0/3.0*x[4] + 1.0/3.0;
    -    sf[5]          = 1.0/3.0*x[0]*x[3] + 1.0/3.0*x[0] - 1.0/3.0*x[5];
    -    sf[6]          = 2.0/3.0*x[1]*x[2] + 2.0/3.0*x[1]*x[3] - 2.0/3.0*x[1] - x[2] - 5.0/6.0*x[3] + 1.0/3.0*x[4] + 1.0/3.0*x[5] + 1.0/3.0*x[6] + 2.0/3.0;
    -    sf[7]          = -2.0/3.0*x[1]*x[2] - 2.0/3.0*x[1]*x[3] + 2.0/3.0*x[1] - 1.0/3.0*x[6];
    -    sf[8]          = x[2];
    -    sf[9]          = 0.5*x[3];
    -    
    -    
    -    mu[0]          = gb[0] + R*T*creal(clog(sf[0]*sf[6])) + mu_Gex[0];
    -    mu[1]          = gb[1] + R*T*creal(clog(2.0*sf[2]*sqrt(sf[4])*sqrt(sf[6]))) + mu_Gex[1];
    -    mu[2]          = gb[2] + R*T*creal(clog(sf[1]*sf[6])) + mu_Gex[2];
    -    mu[3]          = gb[3] + R*T*creal(clog(2.0*sf[2]*sqrt(sf[5])*sqrt(sf[6]))) + mu_Gex[3];
    -    mu[4]          = gb[4] + R*T*creal(clog(sf[1]*sf[7] + d_em[4])) + mu_Gex[4];
    -    mu[5]          = gb[5] + R*T*creal(clog(2.0*sf[3]*sqrt(sf[5])*sqrt(sf[7]) + d_em[5])) + mu_Gex[5];
    -    mu[6]          = gb[6] + R*T*creal(clog(sf[0]*sf[8] + d_em[6])) + mu_Gex[6];
    -    mu[7]          = gb[7] + R*T*creal(clog(2.0*sf[1]*sqrt(sf[5])*sqrt(sf[9]))) + mu_Gex[7];
    -    
    -    d->sum_apep = 0.0;
    -    for (int i = 0; i < n_em; i++){
    -        d->sum_apep += d->ape[i]*d->p[i];
    -    }
    -    d->factor = d->fbc/d->sum_apep;
    +	px_ig_spn(SS_ref_db,x);
     
    -    d->df_raw = 0.0;
    -    for (int i = 0; i < n_em; i++){
    -        d->df_raw += mu[i]*d->p[i];
    -    }
    -    d->df = d->df_raw * d->factor;
    +	for (int i = 0; i < d->n_em; i++){
    +		mu_Gex[i] = 0.0;
    +		int it = 0;
    +		for (int j = 0; j < d->n_xeos; j++){
    +			for (int k = j+1; k < d->n_em; k++){
    +				mu_Gex[i] -= (d->eye[i][j] - d->p[j])*(d->eye[i][k] - d->p[k])*(d->W[it]);
    +				it += 1;
    +			}
    +		}
    +	}
    +	
    +    sf[0]           = 2.0*x[4]/3.0 -x[3]*x[0]/3.0 +x[3]/3.0 -x[0]/3.0 + 1.0/3.0;
    +    sf[1]           = 2.0*x[5]/3.0 +x[3]*x[0]/3.0 +x[0]/3.0;
    +    sf[2]           = -2.0*x[4]/3.0 - 2.0*x[5]/3.0 - 2.0*x[6]/3.0 + 2.0*x[2]*x[1]/3.0 + 2.0*x[3]*x[1]/3.0 - x[3]/3.0 - 2.0*x[1]/3.0 + 2.0/3.0;
    +    sf[3]           = 2.0*x[6]/3.0 - 2.0*x[2]*x[1]/3.0 - 2.0*x[3]*x[1]/3.0 + 2.0*x[1]/3.0;
    +    sf[4]           = -x[4]/3.0 -x[3]*x[0]/3.0 +x[3]/3.0 -x[0]/3.0 + 1.0/3.0;
    +    sf[5]           = -x[5]/3.0 +x[3]*x[0]/3.0 +x[0]/3.0;
    +    sf[6]           = x[4]/3.0 +x[5]/3.0 +x[6]/3.0 + 2.0*x[2]*x[1]/3.0 -x[2] + 2.0*x[3]*x[1]/3.0 - 5.0*x[3]/6.0 - 2.0*x[1]/3.0 + 2.0/3.0;
    +    sf[7]           = -x[6]/3.0 - 2.0*x[2]*x[1]/3.0 - 2.0*x[3]*x[1]/3.0 + 2.0*x[1]/3.0;
    +    sf[8]           = x[2];
    +    sf[9]           = 0.5*x[3];
    +
    +	mu[0]          = R*T*creal(clog(sf[0]*sf[6])) + gb[0] + mu_Gex[0];
    +	mu[1]          = R*T*creal(clog(2.0*sf[2]*csqrt(sf[4])*csqrt(sf[6]))) + gb[1] + mu_Gex[1];
    +	mu[2]          = R*T*creal(clog(sf[1]*sf[6])) + gb[2] + mu_Gex[2];
    +	mu[3]          = R*T*creal(clog(2.0*sf[2]*csqrt(sf[5])*csqrt(sf[6]))) + gb[3] + mu_Gex[3];
    +	mu[4]          = R*T*creal(clog(sf[1]*sf[7] + d_em[4])) + gb[4] + mu_Gex[4];
    +	mu[5]          = R*T*creal(clog(2.0*sf[3]*csqrt(sf[5])*csqrt(sf[7]) + d_em[5])) + gb[5] + mu_Gex[5];
    +	mu[6]          = R*T*creal(clog(sf[0]*sf[8] + d_em[6])) + gb[6] + mu_Gex[6];
    +	mu[7]          = R*T*creal(clog(2.0*sf[0]*csqrt(sf[4])*csqrt(sf[9]))) + gb[7] + mu_Gex[7];
     
    -    if (grad){
    -        double *dfx    = d->dfx;
    -        double **dp_dx = d->dp_dx;
    -        dpdx_ig_spn(SS_ref_db,x);
    -        for (int i = 0; i < (d->n_xeos); i++){
    -            dfx[i] = 0.0;
    -            for (int j = 0; j < n_em; j++){
    -                dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];
    -            }
    -            grad[i] = creal(dfx[i]);
    -        }
    -    }
    +	d->sum_apep = 0.0;
    +	for (int i = 0; i < n_em; i++){
    +	   d->sum_apep += d->ape[i]*d->p[i];
    +	}
    +	d->factor = d->fbc/d->sum_apep;
     
    -    return d->df;
    +	d->df_raw = 0.0;
    +	for (int i = 0; i < d->n_em; i++){
    +		d->df_raw += mu[i]*d->p[i];
    +	}
    +	d->df = d->df_raw * d->factor;
    +	
    +	if (grad){
    +	double *dfx    = d->dfx;
    +	double **dp_dx = d->dp_dx;
    +		dpdx_ig_spn(SS_ref_db,x);
    +		for (int i = 0; i < (d->n_xeos); i++){
    +		   dfx[i] = 0.0;
    +		   for (int j = 0; j < n_em; j++){
    +			   dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i];
    +		   }
    +		   grad[i] = creal(dfx[i]);
    +		}
    +	}
    +
    +	return d->df;
     }
    SS_ref P2X( global_variable gv, @@ -9730,6 +5632,9 @@

    Source code for objective_functions.c

     		if 	(strcmp( name, "bi") == 0 ){
     			p2x_ig_bi(&SS_ref_db, eps);	
     		}
    +		else if (strcmp( name, "fper")  == 0){
    +			p2x_ig_fper(&SS_ref_db, eps);	
    +		}
     		else if (strcmp( name, "cd")  == 0){
     			p2x_ig_cd(&SS_ref_db, eps);	
     		}
    @@ -9753,9 +5658,6 @@ 

    Source code for objective_functions.c

     		}
     		else if (strcmp( name, "liq") == 0){
     			p2x_ig_liq(&SS_ref_db, eps);
    -		}
    -		else if (strcmp( name, "mu")  == 0){
    -			p2x_ig_mu(&SS_ref_db, eps);	
     		}	
     		else if (strcmp( name, "ol")  == 0){
     			p2x_ig_ol(&SS_ref_db, eps);
    @@ -9772,108 +5674,7 @@ 

    Source code for objective_functions.c

     		else{
     			printf("\nsolid solution '%s' is not in the database\n",name);		
     		}	
    -
     	}
    -    else if (gv.EM_database == 3){
    -        if (strcmp( name, "liq") == 0 ){
    -            p2x_igd_liq(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "fl") == 0 ){
    -            p2x_igd_fl(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "fsp") == 0 ){
    -            p2x_igd_fsp(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "spn") == 0 ){
    -            p2x_igd_spn(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "g") == 0 ){
    -            p2x_igd_g(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "ol") == 0 ){
    -            p2x_igd_ol(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "opx") == 0 ){
    -            p2x_igd_opx(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "cpx") == 0 ){
    -            p2x_igd_cpx(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "ilm") == 0 ){
    -            p2x_igd_ilm(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "hb") == 0 ){
    -            p2x_igd_hb(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "bi") == 0 ){
    -            p2x_igd_bi(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "ep") == 0 ){
    -            p2x_igd_ep(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "cd") == 0 ){
    -            p2x_igd_cd(&SS_ref_db, eps);
    -        }
    -        else{
    -            printf("\nsolid solution '%s' is not in the database\n",name);
    -        }
    -    }
    -    else if (gv.EM_database == 6){
    -        if (strcmp( name, "liq") == 0 ){
    -            p2x_alk_liq(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "fl") == 0 ){
    -            p2x_alk_fl(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "fsp") == 0 ){
    -            p2x_alk_fsp(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "spn") == 0 ){
    -            p2x_alk_spn(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "g") == 0 ){
    -            p2x_alk_g(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "ol") == 0 ){
    -            p2x_alk_ol(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "opx") == 0 ){
    -            p2x_alk_opx(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "cpx") == 0 ){
    -            p2x_alk_cpx(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "ilm") == 0 ){
    -            p2x_alk_ilm(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "ness") == 0 ){
    -            p2x_alk_ness(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "lct") == 0 ){
    -            p2x_alk_lct(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "kals") == 0 ){
    -            p2x_alk_kals(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "mel") == 0 ){
    -            p2x_alk_mel(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "hb") == 0 ){
    -            p2x_alk_hb(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "bi") == 0 ){
    -            p2x_alk_bi(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "ep") == 0 ){
    -            p2x_alk_ep(&SS_ref_db, eps);
    -        }
    -        else if (strcmp( name, "cd") == 0 ){
    -            p2x_alk_cd(&SS_ref_db, eps);
    -        }
    -        else{
    -            printf("\nsolid solution '%s' is not in the database\n",name);
    -        }
    -    }
     	else if(gv.EM_database == 4){
     		if 	(strcmp( name, "fluid") == 0 ){
     			p2x_um_fluid(&SS_ref_db, eps);	
    @@ -9984,6 +5785,9 @@ 

    Source code for objective_functions.c

     		if 	(strcmp( name, "bi") == 0 ){
     			G0 = obj_ig_bi(SS_ref_db.n_xeos, SS_ref_db.iguess, 	SS_ref_db.dfx, &SS_ref_db);
     		}
    +		else if (strcmp( name, "fper")  == 0){
    +			G0 = obj_ig_fper(SS_ref_db.n_xeos, SS_ref_db.iguess, 	SS_ref_db.dfx, &SS_ref_db);
    +		}
     		else if (strcmp( name, "cd")  == 0){
     			G0 = obj_ig_cd(SS_ref_db.n_xeos, SS_ref_db.iguess, 	SS_ref_db.dfx, &SS_ref_db);
     		}
    @@ -10008,9 +5812,6 @@ 

    Source code for objective_functions.c

     		else if (strcmp( name, "liq") == 0){
     			G0 = obj_ig_liq(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
     		}
    -		else if (strcmp( name, "mu")  == 0){
    -			G0 = obj_ig_mu(SS_ref_db.n_xeos, SS_ref_db.iguess, 	SS_ref_db.dfx, &SS_ref_db);
    -		}	
     		else if (strcmp( name, "ol")  == 0){
     			G0 = obj_ig_ol(SS_ref_db.n_xeos, SS_ref_db.iguess, 	SS_ref_db.dfx, &SS_ref_db);
     		}
    @@ -10027,106 +5828,6 @@ 

    Source code for objective_functions.c

     			printf("\nsolid solution '%s' is not in the database\n",name);		
     		}	
     	}
    -    else if (gv.EM_database == 3){
    -        if (strcmp( name, "liq") == 0 ){
    -            G0 = obj_igd_liq(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "fl") == 0 ){
    -            G0 = obj_igd_fl(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "fsp") == 0 ){
    -            G0 = obj_igd_fsp(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "spn") == 0 ){
    -            G0 = obj_igd_spn(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "g") == 0 ){
    -            G0 = obj_igd_g(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "ol") == 0 ){
    -            G0 = obj_igd_ol(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "opx") == 0 ){
    -            G0 = obj_igd_opx(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "cpx") == 0 ){
    -            G0 = obj_igd_cpx(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "ilm") == 0 ){
    -            G0 = obj_igd_ilm(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "hb") == 0 ){
    -            G0 = obj_igd_hb(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "bi") == 0 ){
    -            G0 = obj_igd_bi(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "ep") == 0 ){
    -            G0 = obj_igd_ep(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "cd") == 0 ){
    -            G0 = obj_igd_cd(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else{
    -            printf("\nsolid solution '%s' is not in the database\n",name);
    -        }
    -    }
    -    else if (gv.EM_database == 6){
    -        if (strcmp( name, "liq") == 0 ){
    -            G0 = obj_alk_liq(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "fl") == 0 ){
    -            G0 = obj_alk_fl(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "fsp") == 0 ){
    -            G0 = obj_alk_fsp(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "spn") == 0 ){
    -            G0 = obj_alk_spn(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "g") == 0 ){
    -            G0 = obj_alk_g(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "ol") == 0 ){
    -            G0 = obj_alk_ol(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "opx") == 0 ){
    -            G0 = obj_alk_opx(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "cpx") == 0 ){
    -            G0 = obj_alk_cpx(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "ilm") == 0 ){
    -            G0 = obj_alk_ilm(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "ness") == 0 ){
    -            G0 = obj_alk_ness(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "lct") == 0 ){
    -            G0 = obj_alk_lct(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "kals") == 0 ){
    -            G0 = obj_alk_kals(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "mel") == 0 ){
    -            G0 = obj_alk_mel(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "hb") == 0 ){
    -            G0 = obj_alk_hb(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "bi") == 0 ){
    -            G0 = obj_alk_bi(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "ep") == 0 ){
    -            G0 = obj_alk_ep(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else if (strcmp( name, "cd") == 0 ){
    -            G0 = obj_alk_cd(SS_ref_db.n_xeos, SS_ref_db.iguess, SS_ref_db.dfx, &SS_ref_db);
    -        }
    -        else{
    -            printf("\nsolid solution '%s' is not in the database\n",name);
    -        }
    -    }
     	else if(gv.EM_database == 4){
     		if 	(strcmp( name, "fluid") == 0 ){
     			G0 = obj_um_fluid(SS_ref_db.n_xeos, SS_ref_db.iguess, 	SS_ref_db.dfx, &SS_ref_db);
    diff --git a/docs/_modules/phase_update_function.c.html b/docs/_modules/phase_update_function.c.html
    index 94646394..8c3ab9a4 100644
    --- a/docs/_modules/phase_update_function.c.html
    +++ b/docs/_modules/phase_update_function.c.html
    @@ -128,6 +128,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C diff --git a/docs/_modules/pp_min_function.c.html b/docs/_modules/pp_min_function.c.html index 2fb92986..5267f266 100644 --- a/docs/_modules/pp_min_function.c.html +++ b/docs/_modules/pp_min_function.c.html @@ -128,6 +128,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -398,7 +407,7 @@

    Source code for pp_min_function.c

     				if (EM_database == 0){
     					printf("\n S   A   C   M   F   K   N   T   O   M   H  \n");
     				}
    -				else if (EM_database == 2 || EM_database == 3 || EM_database == 6){
    +				else if (EM_database == 2 || EM_database == 6){
     					printf("\n S   A   C   M   F   K   N   T   O   Cr  H  \n");
     				}
     				else if (EM_database == 4){
    diff --git a/docs/_modules/simplex_levelling.c.html b/docs/_modules/simplex_levelling.c.html
    index 4e859d6f..67870230 100644
    --- a/docs/_modules/simplex_levelling.c.html
    +++ b/docs/_modules/simplex_levelling.c.html
    @@ -128,6 +128,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -289,8 +298,6 @@

    Source code for simplex_levelling.c

     #include "PGE_function.h"
     #include "SS_xeos_PC_mp.h" 				//mp is first, it contains the structure definition
     #include "SS_xeos_PC_ig.h"
    -#include "SS_xeos_PC_igd.h"
    -#include "SS_xeos_PC_alk.h"
     #include "SS_xeos_PC_um.h"
     
     
    [docs]/** @@ -303,6 +310,8 @@

    Source code for simplex_levelling.c

     
     		if      (strcmp( gv.SS_list[iss], "bi")  == 0 ){
     			SS_objective[iss]  = obj_ig_bi; 		}
    +		else if (strcmp( gv.SS_list[iss], "fper")  == 0){
    +			SS_objective[iss]  = obj_ig_fper; 		}
     		else if (strcmp( gv.SS_list[iss], "cd")  == 0){
     			SS_objective[iss]  = obj_ig_cd; 		}
     		else if (strcmp( gv.SS_list[iss], "cpx") == 0){
    @@ -319,8 +328,6 @@ 

    Source code for simplex_levelling.c

     			SS_objective[iss]  = obj_ig_ilm; 		}
     		else if (strcmp( gv.SS_list[iss], "liq") == 0){
     			SS_objective[iss]  = obj_ig_liq; 		}
    -		else if (strcmp( gv.SS_list[iss], "mu")  == 0){
    -			SS_objective[iss]  = obj_ig_mu; 		}
     		else if (strcmp( gv.SS_list[iss], "ol")  == 0){
     			SS_objective[iss]  = obj_ig_ol; 		}
     		else if (strcmp( gv.SS_list[iss], "opx") == 0){
    @@ -334,122 +341,11 @@ 

    Source code for simplex_levelling.c

     		}	
     	};			
     }
    -
    [docs]/** - associate the array of pointer with the right solution phase -*/ -void SS_igd_objective_init_function(obj_type *SS_objective, - global_variable gv ){ - - for (int iss = 0; iss < gv.len_ss; iss++){ - if (strcmp( gv.SS_list[iss], "liq") == 0){ - SS_objective[iss] = obj_igd_liq; - } - else if (strcmp( gv.SS_list[iss], "fl") == 0){ - SS_objective[iss] = obj_igd_fl; - } - else if (strcmp( gv.SS_list[iss], "fsp") == 0){ - SS_objective[iss] = obj_igd_fsp; - } - else if (strcmp( gv.SS_list[iss], "spn") == 0){ - SS_objective[iss] = obj_igd_spn; - } - else if (strcmp( gv.SS_list[iss], "g") == 0){ - SS_objective[iss] = obj_igd_g; - } - else if (strcmp( gv.SS_list[iss], "ol") == 0){ - SS_objective[iss] = obj_igd_ol; - } - else if (strcmp( gv.SS_list[iss], "opx") == 0){ - SS_objective[iss] = obj_igd_opx; - } - else if (strcmp( gv.SS_list[iss], "cpx") == 0){ - SS_objective[iss] = obj_igd_cpx; - } - else if (strcmp( gv.SS_list[iss], "ilm") == 0){ - SS_objective[iss] = obj_igd_ilm; - } - else if (strcmp( gv.SS_list[iss], "hb") == 0){ - SS_objective[iss] = obj_igd_hb; - } - else if (strcmp( gv.SS_list[iss], "bi") == 0){ - SS_objective[iss] = obj_igd_bi; - } - else if (strcmp( gv.SS_list[iss], "ep") == 0){ - SS_objective[iss] = obj_igd_ep; - } - else if (strcmp( gv.SS_list[iss], "cd") == 0){ - SS_objective[iss] = obj_igd_cd; - } - else{ - printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", gv.SS_list[iss]); - } - } -}
    -
    [docs]/** +
    [docs]/** associate the array of pointer with the right solution phase */ -void SS_alk_objective_init_function(obj_type *SS_objective, - global_variable gv ){ - - for (int iss = 0; iss < gv.len_ss; iss++){ - if (strcmp( gv.SS_list[iss], "liq") == 0){ - SS_objective[iss] = obj_alk_liq; - } - else if (strcmp( gv.SS_list[iss], "fl") == 0){ - SS_objective[iss] = obj_alk_fl; - } - else if (strcmp( gv.SS_list[iss], "fsp") == 0){ - SS_objective[iss] = obj_alk_fsp; - } - else if (strcmp( gv.SS_list[iss], "spn") == 0){ - SS_objective[iss] = obj_alk_spn; - } - else if (strcmp( gv.SS_list[iss], "g") == 0){ - SS_objective[iss] = obj_alk_g; - } - else if (strcmp( gv.SS_list[iss], "ol") == 0){ - SS_objective[iss] = obj_alk_ol; - } - else if (strcmp( gv.SS_list[iss], "opx") == 0){ - SS_objective[iss] = obj_alk_opx; - } - else if (strcmp( gv.SS_list[iss], "cpx") == 0){ - SS_objective[iss] = obj_alk_cpx; - } - else if (strcmp( gv.SS_list[iss], "ilm") == 0){ - SS_objective[iss] = obj_alk_ilm; - } - else if (strcmp( gv.SS_list[iss], "ness") == 0){ - SS_objective[iss] = obj_alk_ness; - } - else if (strcmp( gv.SS_list[iss], "lct") == 0){ - SS_objective[iss] = obj_alk_lct; - } - else if (strcmp( gv.SS_list[iss], "kals") == 0){ - SS_objective[iss] = obj_alk_kals; - } - else if (strcmp( gv.SS_list[iss], "mel") == 0){ - SS_objective[iss] = obj_alk_mel; - } - else if (strcmp( gv.SS_list[iss], "hb") == 0){ - SS_objective[iss] = obj_alk_hb; - } - else if (strcmp( gv.SS_list[iss], "bi") == 0){ - SS_objective[iss] = obj_alk_bi; - } - else if (strcmp( gv.SS_list[iss], "ep") == 0){ - SS_objective[iss] = obj_alk_ep; - } - else if (strcmp( gv.SS_list[iss], "cd") == 0){ - SS_objective[iss] = obj_alk_cd; - } - else{ - printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", gv.SS_list[iss]); - } - } -}
    -
    [docs]void SS_mp_objective_init_function( obj_type *SS_objective, +void SS_mp_objective_init_function( obj_type *SS_objective, global_variable gv ){ for (int iss = 0; iss < gv.len_ss; iss++){ @@ -636,6 +532,7 @@

    Source code for simplex_levelling.c

     	dgetrf(&d->n_Ox, &d->n_Ox, d->Alu, &d->n_Ox, ipiv, &info);
     
     	char T = 'T';
    +
     	dgetrs(						&T,
     								&d->n_Ox, 
     								&nrhs, 
    @@ -1558,20 +1455,6 @@ 

    Source code for simplex_levelling.c

     											gv.SS_list[iss]				);
     		}
     	}
    -	else if (gv.EM_database == 3){
    -		for (iss = 0; iss < gv.len_ss; iss++){
    -			SS_igd_pc_init_function(		SS_pc_xeos, 
    -											iss,
    -											gv.SS_list[iss]				);
    -		}
    -	}
    -	else if (gv.EM_database == 6){
    -		for (iss = 0; iss < gv.len_ss; iss++){
    -			SS_alk_pc_init_function(		SS_pc_xeos, 
    -											iss,
    -											gv.SS_list[iss]				);
    -		}
    -	}
     	else if (gv.EM_database == 4){
     		for (iss = 0; iss < gv.len_ss; iss++){
     			SS_um_pc_init_function(			SS_pc_xeos, 
    @@ -1657,20 +1540,6 @@ 

    Source code for simplex_levelling.c

     											gv.SS_list[ss]				);
     		}
     	}
    -	else if (gv.EM_database == 3){
    -		for (ss = 0; ss < gv.len_ss; ss++){
    -			SS_igd_pc_init_function(		SS_pc_xeos, 
    -											ss,
    -											gv.SS_list[ss]				);
    -		}
    -	}
    -	else if (gv.EM_database == 6){
    -		for (ss = 0; ss < gv.len_ss; ss++){
    -			SS_alk_pc_init_function(		SS_pc_xeos, 
    -											ss,
    -											gv.SS_list[ss]				);
    -		}
    -	}
     	else if (gv.EM_database == 4){
     		for (ss = 0; ss < gv.len_ss; ss++){
     			SS_um_pc_init_function(			SS_pc_xeos, 
    diff --git a/docs/_modules/ss_min_function.c.html b/docs/_modules/ss_min_function.c.html
    index bcc3929c..f9c9fff7 100644
    --- a/docs/_modules/ss_min_function.c.html
    +++ b/docs/_modules/ss_min_function.c.html
    @@ -128,6 +128,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -751,44 +760,6 @@

    Source code for ss_min_function.c

     										/** can become a global variable instead */
     		}
     	}
    -	else if (EM_database == 3){
    -		for (int i = 0; i < gv.len_ss; i++){
    -			SS_ref_db[i].P  = z_b.P;									/** needed to pass to local minimizer, allows for P variation for liq/sol */
    -			SS_ref_db[i].T  = z_b.T;		
    -			SS_ref_db[i].R  = 0.0083144;
    -
    -			// if (SS_ref_db[i].is_liq == 1){
    -			// 	SS_ref_db[i].P  = z_b.P + gv.melt_pressure;
    -			// }
    -
    -			SS_ref_db[i]    = G_SS_igd_EM_function(	gv, 
    -													SS_ref_db[i], 
    -													EM_database, 
    -													z_b, 
    -													gv.SS_list[i]		);
    -											
    -										/** can become a global variable instead */
    -		}
    -	}
    -	else if (EM_database == 6){
    -		for (int i = 0; i < gv.len_ss; i++){
    -			SS_ref_db[i].P  = z_b.P;									/** needed to pass to local minimizer, allows for P variation for liq/sol */
    -			SS_ref_db[i].T  = z_b.T;		
    -			SS_ref_db[i].R  = 0.0083144;
    -
    -			// if (SS_ref_db[i].is_liq == 1){
    -			// 	SS_ref_db[i].P  = z_b.P + gv.melt_pressure;
    -			// }
    -
    -			SS_ref_db[i]    = G_SS_alk_EM_function(	gv, 
    -													SS_ref_db[i], 
    -													EM_database, 
    -													z_b, 
    -													gv.SS_list[i]		);
    -											
    -										/** can become a global variable instead */
    -		}
    -	}
     	else if (EM_database == 4 ){
     		for (int i = 0; i < gv.len_ss; i++){
     			SS_ref_db[i].P  = z_b.P;									/** needed to pass to local minimizer, allows for P variation for liq/sol */
    diff --git a/docs/_modules/toolkit.c.html b/docs/_modules/toolkit.c.html
    index 0657a01d..326d85c3 100644
    --- a/docs/_modules/toolkit.c.html
    +++ b/docs/_modules/toolkit.c.html
    @@ -128,6 +128,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -291,7 +300,7 @@

    Source code for toolkit.c

     	printf("  --Verb=       [int]   : Verbose option, 0. inactive, 1. active\n");	
     	printf("  --File=       [str]   : File name containing multiple point calculation\n");
     	printf("  --n_points=   [int]   : Number of points when using 'File' argument\n");
    -	printf("  --db=         [str]   : Database, can be 'mp', 'ig, 'igd' or 'um'*\n");
    +	printf("  --db=         [str]   : Database, can be 'mp', 'ig' or 'um'*\n");
     	printf("  --test=       [int]   : Number of points when using 'File' argument\n");
     	printf("  --Pres=       [float] : Pressure in kilobar\n");
     	printf("  --Temp=       [float] : Temperature in Celsius\n");
    @@ -301,12 +310,12 @@ 

    Source code for toolkit.c

     	printf("  --solver=     [int]   : solver: 0 for legacy and 1 for PGE (default)\n");
     	printf("  --out_matlab= [int]   : Matlab text file output, 0. inactive, 1. active\n");
     	printf("\n");
    -	printf(" * 'mp': metapelite, 'ig': igneous H18->G23, 'igd': igneous T21->G23, 'alk': igneous alkaline, 'um': ultramafic\n");
    +	printf(" * 'mp': metapelite, 'ig': igneous, 'um': ultramafic\n");
     	printf("\n");
     	printf(" **the list of oxides must be provided as follow:\n");
    -	printf("  'ig', 'igd', 'alk': SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O\n");
    -	printf("  'mp':               SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O\n");
    -	printf("  'um':               SiO2, Al2O3, MgO, FeOt, O, H2O, S\n");
    +	printf("  'ig': SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O\n");
    +	printf("  'mp': SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O\n");
    +	printf("  'um': SiO2, Al2O3, MgO, FeOt, O, H2O, S\n");
     	printf("\n");
     	printf(" Note that FeOt (total iron) is used here!\n");	
     	printf("\n\n");
    @@ -414,18 +423,12 @@ 

    Source code for toolkit.c

     			printf("  - Database                  : Metapelite (White et al., 2014)\n"	);
     		}
     		else if (gv.EM_database == 2){
    -			printf("  - Database                  : Igneous (Holland et al., 2018 -> Green et al., 2023)\n"	);
    -		}
    -		else if (gv.EM_database == 3){
    -			printf("  - Database                  : Igneous dry (Tomlinson & Holland, 2021 -> Green et al., 2023)\n"	);
    +			printf("  - Database                  : Igneous (Holland et al., 2018)\n"	);
     		}
     		else if (gv.EM_database == 4 ){
     			printf("  - Database                  : Ultramafic (Evans & Frost, 2021)\n"	);
     		}
    -		else if (gv.EM_database == 6){
    -			printf("  - Database                  : Igneous alkaline (Weller et al., 2023)\n"	);
    -		}
    -
    +		
     		if (strcmp( gv.sys_in, "mol") == 0){	
     			printf("  - input system composition  : mol fraction\n"	);
     		}
    diff --git a/docs/_sources/ckbk.rst.txt b/docs/_sources/ckbk.rst.txt
    index c340f9d2..3da684ae 100644
    --- a/docs/_sources/ckbk.rst.txt
    +++ b/docs/_sources/ckbk.rst.txt
    @@ -37,3 +37,11 @@ Pseudosection generator
        :maxdepth: 2
        
        ckbk/gui
    +
    +Predefined bulk-rocks
    +=====================
    +
    +.. toctree::
    +   :maxdepth: 2
    +   
    +   ckbk/predef
    diff --git a/docs/_sources/ckbk/predef.rst.txt b/docs/_sources/ckbk/predef.rst.txt
    new file mode 100644
    index 00000000..4359c7e2
    --- /dev/null
    +++ b/docs/_sources/ckbk/predef.rst.txt
    @@ -0,0 +1,9 @@
    +.. MAGEMin documentation
    +
    +List of pre-defined bulk-rock composition
    +=========================================
    +
    +.. csv-table:: Table Title
    +   :file: /figs/predefined_bulks.csv
    +   :widths: 10, 50, 10, 20, 20, 20
    +   :header-rows: 1
    \ No newline at end of file
    diff --git a/docs/_sources/index.rst.txt b/docs/_sources/index.rst.txt
    index 52f15824..e98bbac8 100644
    --- a/docs/_sources/index.rst.txt
    +++ b/docs/_sources/index.rst.txt
    @@ -10,7 +10,7 @@
     
     |
     
    -**MAGEMin v1.3.2**
    +**MAGEMin v1.3.3**
     ==================
                                               
     MAGEMin (Mineral Assemblage Gibbs Energy Minimization) is a parallel C library callable from any petrological/geodynamic tool. For a given set of pressure, temperature and bulk-rock composition MAGEMin uses a combination of linear programming, extended Partitioning Gibbs free Energy and gradient-based local minimization to compute the most stable mineral assemblage     
    diff --git a/docs/_sources/julia/Run.rst.txt b/docs/_sources/julia/Run.rst.txt
    index e0ce3751..2de4b236 100644
    --- a/docs/_sources/julia/Run.rst.txt
    +++ b/docs/_sources/julia/Run.rst.txt
    @@ -1,7 +1,7 @@
     .. MAGEMin documentation
     
     
    -Single point calculation Tutorial
    +Serial point calculation Tutorial
     =================================
     
     First open a terminal and execute Julia, then type :literal:`using MAGEMin_C` to load the package.
    @@ -12,22 +12,22 @@ Initialize database
     *******************
     .. code-block:: shell
     
    -   db          = "ig"  # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b)
    -   gv, z_b, DB, splx_data      = init_MAGEMin(db);
    +   # Initialize database  - new way
    +   db          =   "ig"  # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b); um, ultramafic (Evans & Frost 2021)
    +   data        =   Initialize_MAGEMin(db, verbose=true);
     
     This initiatizes the global variables and the Database.
     
    +|
    +
     Set P-T-(pressure temperature)
     **********************************************************
     .. code-block:: shell
     
    -   P           = 8.
    -   T           = 800.
    -   sys_in      = "mol"     # wt or mol, default is mol
    -   test        = 0;
    -   gv          = use_predefined_bulk_rock(gv, test, db)
    +   P           =   8.0
    +   T           =   800.0
     
    -:literal:`get_bulk_rock` retrieves the saved bulk-rock composition 0, which corresponds to KLB-1 peridotite. 
    +:literal:`use_predefined_bulk_rock` retrieves the saved bulk-rock composition 0 from database ig, which corresponds to KLB-1 peridotite. 
     
     |
     
    @@ -41,15 +41,36 @@ Use a pre-defined bulk-rock "test" composition
        test        = 0;
        gv          = use_predefined_bulk_rock(gv, test, db)
     
    +or a custom bulk-rock composition:
    +
    +.. code-block:: shell
    +
    +    Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"];
    +    X       = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
    +    sys_in  = "wt"    
    +
    +Note that the system unit :literal:`[mol,wt]` has to be provided here.
    +
    +where :literal:`Xoxides` is a :literal:`Vector(String)` containing the oxide names and :literal:`X` is a :literal:`Vector(Float)` of the :literal:`[mol,wt]` fraction of the bulk-rock composition.
    +The function converts
    +
    + :literal:`SiO2`, ..., :literal:`FeO` and :literal:`Fe2O3` in system unit :literal:`[mol,wt]`
    + 
    +to:
    + 
    + :literal:`SiO2`, ..., :literal:`FeOt` and :literal:`O` in system unit :literal:`[mol]`.
    +
    +Note that if the provided bulk-rock composition includes more oxides than supported, they will be ignored and the composition will be renormalized accordingly. Moreover, if both :literal:`Fe2O3` and :literal:`O` are provided, :literal:`O` will be recalculated as function of :literal:`Fe2O3`. Thus, if you want to prescribe a different :literal:`O` content, do not define :literal:`Fe2O3`!
    +
     |
     
    -Set the level of verbose :literal:`[-1,0,1]`
    -********************************************
    +Set the level of verbose :literal:`[false,true,1]`
    +**************************************************
     .. code-block:: shell   
     
    -   gv.verbose  = -1    # switch off any verbose
    +   gv.verbose  = false    # switch off any verbose
     
    -:literal:`-1`, none; :literal:`0`, stable phase assemblage; :literal:`1`, full verbose. By default :literal:`gv.verbose` = 0.
    +:literal:`false`, none; :literal:`true`, stable phase assemblage; :literal:`1`, full verbose. By default :literal:`gv.verbose` = true.
     
     |
     
    @@ -57,8 +78,15 @@ Call optimization routine for given P-T-X
     *****************************************
     .. code-block:: shell   
     
    -   gv.verbose  = -1    # switch off any verbose
    -   out         = point_wise_minimization(P,T, gv, z_b, DB, splx_data, sys_in)
    +   out     =   single_point_minimization(P, T, data, test=0);
    +
    +if a predefined test is used (see :doc:`/ckbk/predef`) or:
    +
    +.. code-block:: shell   
    +
    +   out     = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in)
    +
    +if a custom bulk-rock composition is provided.
     
     |
     
    @@ -104,48 +132,45 @@ The full description of what contains the output structure is given in the CookB
     
     |
     
    -Provide custom bulk rock composition
    -====================================
    -
    +Examples of serial point calculation
    +************************************
     
    -To define and use your own bulk rock composition we provide a routine that converts bulk-rock composition into the right MAGEMin format.
    -
    -* For the igneous database:
     
     .. code-block:: shell
     
    -   bulk_in_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"]
    -   bulk_in    = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0]
    -   sys_in     = "wt"
    -   db         = "ig"  # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b)
    -
    -   gv         = define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in, db);
    -
    -* For the metapelite database
    +   #load MAGEMin
    +   using MAGEMin_C 
     
    -.. code-block:: shell
    +   data    = Initialize_MAGEMin("ig", verbose=false);
     
    -   bulk_in_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "MnO"; "H2O"]
    -   bulk_in    = [69.64; 13.76; 1.77; 1.73; 4.32; 0.4; 2.61; 2.41; 0.80; 0.07; 10.0]
    -   sys_in     = "wt"
    -   db         = "mp"  # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b)
    +   # One bulk rock for all points
    +   P,T     = 10.0, 1100.0
    +   Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"];
    +   X       = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
    +   sys_in  = "wt"    
    +   out     = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in)
    +   Finalize_MAGEMin(data)
     
    -   gv         = define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in, db);
     
    +for the metapelite database:
     
    +.. code-block:: shell
     
    -where :literal:`bulk_in_ox` is a :literal:`Vector(String)` containing the oxide names and :literal:`bulk_in` is a :literal:`Vector(Float)` of the :literal:`[mol,wt]` fraction of the bulk-rock composition.
    -The function converts
    +   #load MAGEMin
    +   using MAGEMin_C 
     
    - :literal:`SiO2`, ..., :literal:`FeO` and :literal:`Fe2O3` in system unit :literal:`[mol,wt]`
    - 
    -to:
    - 
    - :literal:`SiO2`, ..., :literal:`FeOt` and :literal:`O` in system unit :literal:`[mol]`.
    +   #initialize
    +   data    = Initialize_MAGEMin("mp", verbose=false);
     
    -Note that if the provided bulk-rock composition includes more oxides than supported, they will be ignored and the composition will be renormalized accordingly. Moreover, if both :literal:`Fe2O3` and :literal:`O` are provided, :literal:`O` will be recalculated as function of :literal:`Fe2O3`. Thus, if you want to prescribe a different :literal:`O` content, do not define :literal:`Fe2O3`!
    +   # provide bulk-rock composition
    +   P,T      = 2.0, 650.0
    +   Xoxides  = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "MnO"; "H2O"]
    +   X        = [69.64; 13.76; 1.77; 1.73; 4.32; 0.4; 2.61; 2.41; 0.80; 0.07; 10.0]
    +   sys_in   = "wt"    
    +   out      = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in)
    +   Finalize_MAGEMin(data)
     
    -A full Julia script demonstrating how to use this function is provided below:
    +for the ultramafic database:
     
     .. code-block:: shell
     
    @@ -153,33 +178,38 @@ A full Julia script demonstrating how to use this function is provided below:
        using MAGEMin_C 
     
        #initialize
    -   db          = "ig"  # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b)
    -   gv, z_b, DB, splx_data      = init_MAGEMin(db);     
    +   data    = Initialize_MAGEMin("um", verbose=false);
     
        # provide bulk-rock composition
    -   bulk_in_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"];
    -   bulk_in    = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
    -   sys_in     = "wt"
    +   P,T      = 2.0, 650.0
    +   out      = single_point_minimization(P, T, data, test=0)
    +   Finalize_MAGEMin(data)
     
    -   # convert bulk rock
    -   gv         = define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in, db);
     
    -   # provide pressure and temperature conditions
    -   P,T        = 10.0, 1100.0;
     
    -   # switch off any verbose
    -   gv.verbose = -1    
    +Parallel point calculation Tutorial
    +===================================
     
    -   # perform minimization    
    -   out        = point_wise_minimization(P,T, gv, z_b, DB, splx_data, sys_in)
    +To compute a list of single point calculation in parallel your can use the native Julia multi-threading. To activate multi-threading simply launch the Julia terminal as:
     
    -   # print output
    -   print_info(out)
    +.. code-block:: shell
     
    -   # free memory
    -   finalize_MAGEMin(gv,DB)
    +   julia -t 4
     
    -of for the metapelite database:
    +or 
    +
    +.. code-block:: shell
    +
    +   julia --threads 4
    +
    +where the number of threads depends on your system, generally twice the number of cores. 
    +
    +|
    +
    +Examples of serial point calculation
    +************************************
    +
    +To run :literal:`n` points, using database :literal:`ig` and :literal:`test 0` (see :doc:`/ckbk/predef`):
     
     .. code-block:: shell
     
    @@ -187,28 +217,35 @@ of for the metapelite database:
        using MAGEMin_C 
     
        #initialize
    -   db          = "mp"  # database: ig, igneous (Holland et al., 2018); mp, metapelite (White et al 2014b)
    -   gv, z_b, DB, splx_data      = init_MAGEMin(db);     
    +   data    =   Initialize_MAGEMin("ig", verbose=false);
    +   n       =   100;
    +   P       =   fill(8.0,n)
    +   T       =   fill(800.0,n)
    +   out     =   multi_point_minimization(P, T, data, test=1);
    +   Finalize_MAGEMin(data)
     
    -   # provide bulk-rock composition
    -   bulk_in_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "MnO"; "H2O"]
    -   bulk_in    = [69.64; 13.76; 1.77; 1.73; 4.32; 0.4; 2.61; 2.41; 0.80; 0.07; 10.0]
    -   sys_in     = "wt"
    +Here the results are stored in :literal:`out` as :literal:`out[1:end]`. Various bulk-rock compositions can be prescribed as:
     
    -   # convert bulk rock
    -   gv         = define_bulk_rock(gv, bulk_in, bulk_in_ox, sys_in, db);
    +.. code-block:: shell
     
    -   # provide pressure and temperature conditions
    -   P,T        = 4.0, 800.0;
    +   #load MAGEMin
    +   using MAGEMin_C 
     
    -   # switch off any verbose
    -   gv.verbose = -1    
    +   #initialize
    +   data    = Initialize_MAGEMin("ig", verbose=false);
     
    -   # perform minimization    
    -   out        = point_wise_minimization(P,T, gv, z_b, DB, splx_data, sys_in)
    +   #set P-T-X conditions
    +   P       = [10.0, 10.0];
    +   T       = [1100.0, 1100.0];
    +   Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"];
    +   X1      = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
    +   X2      = [49.43; 14.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
    +   X       = [X1,X2];
    +   sys_in  = "wt"    
    +   out     = multi_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in)
     
    -   # print output
    -   print_info(out)
     
    -   # free memory
    -   finalize_MAGEMin(gv,DB)
    +Other examples
    +==============
    +
    +Several additional tests are provided in :literal:`./test/runtests.jl`.
    diff --git a/docs/ckbk.html b/docs/ckbk.html
    index c8c6e727..8fd02e8c 100644
    --- a/docs/ckbk.html
    +++ b/docs/ckbk.html
    @@ -131,6 +131,10 @@
     
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -142,17 +146,22 @@
  • Use MAGEMin_C @@ -312,6 +321,14 @@

    Pseudosection generatorSave figure (vector)

  • + +
    +

    Predefined bulk-rocks

    +
    diff --git a/docs/ckbk/Commands.html b/docs/ckbk/Commands.html index b1fc7a46..949ee567 100644 --- a/docs/ckbk/Commands.html +++ b/docs/ckbk/Commands.html @@ -131,6 +131,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -142,17 +146,22 @@
  • Use MAGEMin_C diff --git a/docs/ckbk/gui.html b/docs/ckbk/gui.html index b7824659..495f486f 100644 --- a/docs/ckbk/gui.html +++ b/docs/ckbk/gui.html @@ -19,7 +19,7 @@ - + @@ -131,6 +131,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -142,17 +146,22 @@
  • Use MAGEMin_C @@ -609,7 +618,7 @@

    Save figure (vector) - +
    diff --git a/docs/ckbk/out_struct.html b/docs/ckbk/out_struct.html index 765449c3..8f2688a9 100644 --- a/docs/ckbk/out_struct.html +++ b/docs/ckbk/out_struct.html @@ -131,6 +131,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -142,17 +146,22 @@
  • Use MAGEMin_C diff --git a/docs/ckbk/predef.html b/docs/ckbk/predef.html new file mode 100644 index 00000000..599ffb27 --- /dev/null +++ b/docs/ckbk/predef.html @@ -0,0 +1,487 @@ + + + + + + + List of pre-defined bulk-rock composition — MAGEMin 2022 documentation + + + + + + + + + + + + + + + + + +
    + + +
    + +
    +
    +
    + +
    +
    +
    +
    + +
    +

    List of pre-defined bulk-rock composition

    + + ++++++++ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
    Table Title

    title

    comments

    test

    oxide

    frac

    db

    +
    FPWorldMedian pelite

    Water oversaturated

    +
    +
    +

    Forshaw, J. B., & Pattison, D. R. (2023)

    0

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O

    70.999, 12.805, 0.771, 3.978, 6.342, 2.7895, 1.481, 0.758, 0.72933, 0.075, 30.0

    mp

    +
    FPWorldMedian pelite

    Water undersaturated

    +
    +
    +

    Forshaw, J. B., & Pattison, D. R. (2023)

    1

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O

    70.999, 12.805, 0.771, 3.978, 6.342, 2.7895, 1.481, 0.758, 0.72933, 0.075, 5.0

    mp

    +
    Pelite

    Water oversaturated

    +
    +
    +

    White et al., 2014, Fig 8

    2

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O

    64.578, 13.651, 1.586, 5.529, 8.025, 2.943, 2.0, 0.907, 0.65, 0.175, 40.0

    mp

    +
    Pelite

    Water +undersaturated

    +
    +
    +

    White et al., 2014, Fig 8

    3

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O

    64.578, 13.651, 1.586, 5.529, 8.025, 2.943, 2.0, 0.907, 0.65, 0.175, 6.244

    mp

    +
    Garnet-migmatite

    AV0832a

    +
    +
    +

    Riel et al., 2013

    4

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, MnO, H2O

    73.988, 8.6143, 2.0146, 2.7401, 3.8451, 1.7686, 2.482, 0.6393, 0.11, 0.063, 10.0

    mp

    +
    SM89

    MORB composition

    +
    +
    +

    Sun & McDonough, 1989

    0

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, H2O

    52.47, 9.1, 12.21, 12.71, 8.15, 0.23, 2.61, 1.05, 1.47, 20.0

    mb

    +
    Natural amphibolite

    LT Granulite

    +
    +
    +

    unpublished

    1

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, H2O

    51.08, 9.68, 13.26, 11.21, 11.66, 0.16, 0.79, 1.37, 0.8, 20.0

    mb

    +
    SQA

    Synthetic amphibolite

    +
    +
    +

    Patino Douce & Beard, 1995

    2

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, H2O

    60.05, 6.62, 8.31, 9.93, 6.57, 0.44, 1.83, 1.27, 0.33, 4.64

    mb

    BL478: Sample 478

    Beard & Lofgren, 1991

    3

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, H2O

    53.96, 9.26, 10.15, 8.11, 10.14, 0.11, 2.54, 1.35, 0.98, 3.42

    mb

    +
    KLB1 Peridotite

    Anhydrous

    +
    +
    +

    Holland et al., 2018

    0

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O

    38.494, 1.776, 2.824, 50.566, 5.886, 0.01, 0.25, 0.1, 0.096, 0.109, 0.0

    ig

    +
    RE46

    Icelandic basalt

    +
    +
    +

    Yang et al., 1996

    1

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O

    50.72, 9.16, 15.21, 16.25, 7.06, 0.01, 1.47, 0.39, 0.35, 0.01, 0.0

    ig

    N_MORB - Basalt

    Gale et al., 2013

    2

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O

    53.21, 9.41, 12.21, 12.21, 8.65, 0.09, 2.9, 1.21, 0.69, 0.02, 0.0

    ig

    MIX1-G - Pyroxenite

    Hirschmann et al., 2003

    3

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O

    45.25, 8.89, 12.22, 24.68, 6.45, 0.03, 1.39, 0.67, 0.11, 0.02, 0.0

    ig

    High-Al basalt

    Baker, 1983

    4

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O

    54.4, 12.96, 11.31, 7.68, 8.63, 0.54, 3.93, 0.79, 0.41, 0.01, 0.0

    ig

    Tonalite 101

    Piwinskii, 1968

    5

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O

    66.01, 11.98, 7.06, 4.16, 5.3, 1.57, 4.12, 0.66, 0.97, 0.01, 50.0

    ig

    Wet Basalt

    unpublished

    6

    SiO2, Al2O3, CaO, MgO, FeOt, K2O, Na2O, TiO2, O, Cr2O3, H2O

    50.081, 8.6901, 11.6698, 12.1438, 7.7832, 0.215, 2.4978, 1.0059, 0.467, 0.01, 5.4364

    ig

    Serpentine oxidized

    Evans & Forst, 2021

    0

    SiO2, Al2O3, MgO, FeOt, O, H2O, S

    20.044, 0.6256, 29.24, 3.149, 0.7324, 46.755, 0.3

    um

    Serpentine reduced

    Evans & Forst, 2021

    1

    SiO2, Al2O3, MgO, FeOt, O, H2O, S

    20.044, 0.6256, 29.24, 3.149, 0.1324, 46.755, 0.3

    um

    +
    + + +
    +
    + +
    +
    +
    +
    + + + + \ No newline at end of file diff --git a/docs/dev.html b/docs/dev.html index 33a1d0dc..5e3417cf 100644 --- a/docs/dev.html +++ b/docs/dev.html @@ -131,6 +131,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -142,17 +146,22 @@
  • Use MAGEMin_C diff --git a/docs/dev/Dev.html b/docs/dev/Dev.html index 95f1a5a5..2afd7426 100644 --- a/docs/dev/Dev.html +++ b/docs/dev/Dev.html @@ -131,6 +131,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -142,17 +146,22 @@
  • Use MAGEMin_C diff --git a/docs/faq.html b/docs/faq.html index c83013b5..7e566bbe 100644 --- a/docs/faq.html +++ b/docs/faq.html @@ -131,6 +131,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -142,17 +146,22 @@
  • Use MAGEMin_C diff --git a/docs/genindex.html b/docs/genindex.html index ff85cdd3..24a61b8d 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -128,6 +128,10 @@
  • Save figure (vector)
  • +
  • Predefined bulk-rocks +
  • Julia interface:

      @@ -139,17 +143,22 @@
  • Use MAGEMin_C @@ -370,6 +379,8 @@

    D

  • dpdx_ig_ep (C function)
  • dpdx_ig_fl (C function) +
  • +
  • dpdx_ig_fper (C function)
  • dpdx_ig_g (C function)
  • @@ -398,11 +409,11 @@

    D

  • dpdx_mp_ep (C function)
  • dpdx_mp_g (C function) -
  • -
  • dpdx_mp_ilm (C function)
  • - +
      +
    • G_SS_mp_liq_init_function (C function) +
    • G_SS_mp_ma_function (C function)
    • G_SS_mp_ma_init_function (C function) @@ -790,6 +807,8 @@

      O

    • obj_ig_ep (C function)
    • obj_ig_fl (C function) +
    • +
    • obj_ig_fper (C function)
    • obj_ig_g (C function)
    • @@ -887,8 +906,6 @@

      O

      P

      +
    • Predefined bulk-rocks +
    • Julia interface:

        @@ -141,17 +145,22 @@
    • Use MAGEMin_C @@ -239,7 +248,7 @@
      • »
      • -
      • MAGEMin v1.3.2
      • +
      • MAGEMin v1.3.3
      • View page source
      • @@ -254,8 +263,8 @@

        -
        -

        MAGEMin v1.3.2

        +
        +

        MAGEMin v1.3.3

        MAGEMin (Mineral Assemblage Gibbs Energy Minimization) is a parallel C library callable from any petrological/geodynamic tool. For a given set of pressure, temperature and bulk-rock composition MAGEMin uses a combination of linear programming, extended Partitioning Gibbs free Energy and gradient-based local minimization to compute the most stable mineral assemblage

        A full description of the minimization approach used in MAGEMin is given in:

        Riel, N., Kaus, B. J. P., Green, E. C. R., & Berlie, N. (2022). MAGEMin, an efficient Gibbs energy minimizer: Application to igneous systems. Geochemistry, Geophysics, Geosystems, 23, e2022GC010427. https://doi.org/10.1029/2022GC010427

        @@ -388,6 +397,10 @@

        Imported librariesSave figure (vector)

    • +
    • Predefined bulk-rocks +