Merge pull request #2 from COBREXA/mk-separate-frontend

separate the frontend functions from frontend-style builders and builders

docs/src/examples/02-flux-balance-analysis.jl

@@ -43,7 +43,7 @@ model = load_model("e_coli_core.json")
 # is captured in the default behavior of function
 # [`flux_balance_analysis`](@ref):
 
-solution = flux_balance_analysis(model, GLPK.Optimizer)
+solution = flux_balance_analysis(model, optimizer = GLPK.Optimizer)
 
 @test isapprox(solution.objective, 0.8739, atol = TEST_TOLERANCE) #src
 

docs/src/examples/02a-optimizer-parameters.jl

@@ -46,7 +46,7 @@ model = load_model("e_coli_core.json")
 # limit for IPM algorithm may now look as follows:
 solution = flux_balance_analysis(
     model,
-    Tulip.Optimizer;
+    optimizer = Tulip.Optimizer,
     settings = [silence, set_optimizer_attribute("IPM_IterationsLimit", 1000)],
 )
 
@@ -59,7 +59,7 @@ solution = flux_balance_analysis(
 
 solution = flux_balance_analysis(
     model,
-    Tulip.Optimizer;
+    optimizer = Tulip.Optimizer,
     settings = [set_optimizer_attribute("IPM_IterationsLimit", 2)],
 )
 

docs/src/examples/02b-model-modifications.jl

@@ -78,7 +78,7 @@ model.reactions["CS"].stoichiometry
 
 import GLPK
 
-base_solution = flux_balance_analysis(model, GLPK.Optimizer)
+base_solution = flux_balance_analysis(model, optimizer = GLPK.Optimizer)
 base_solution.objective
 
 # Now, for example, we can limit the intake of glucose by the model:
@@ -91,7 +91,7 @@ model.reactions["EX_glc__D_e"].lower_bound = -5.0
 
 # ...and solve the modified model:
 #
-low_glucose_solution = flux_balance_analysis(model, GLPK.Optimizer)
+low_glucose_solution = flux_balance_analysis(model, optimizer = GLPK.Optimizer)
 low_glucose_solution.objective
 
 @test isapprox(low_glucose_solution.objective, 0.41559777, atol = TEST_TOLERANCE) #src

docs/src/examples/03-parsimonious-flux-balance.jl

@@ -16,30 +16,33 @@
 
 # # Parsimonious flux balance analysis
 
-# We will use [`parsimonious_flux_balance_analysis`](@ref) and
-# [`minimization_of_metabolic_adjustment`](@ref) to find the optimal flux
-# distribution in the *E. coli* "core" model.
+# We will use [`parsimonious_flux_balance_analysis`](@ref) to find the optimal
+# flux distribution in the *E. coli* "core" model.
 #
 # TODO pFBA citation
 
-# If it is not already present, download the model and load the package:
-import Downloads: download
+using COBREXA
 
-!isfile("e_coli_core.json") &&
-    download("http://bigg.ucsd.edu/static/models/e_coli_core.json", "e_coli_core.json")
+download_model(
+    "http://bigg.ucsd.edu/static/models/e_coli_core.json",
+    "e_coli_core.json",
+    "7bedec10576cfe935b19218dc881f3fb14f890a1871448fc19a9b4ee15b448d8",
+)
 
 # next, load the necessary packages
 
-using COBREXA
-
 import JSONFBCModels
 import Clarabel # can solve QPs
 
 model = load_model("e_coli_core.json") # load the model
 
 # Use the convenience function to run standard pFBA on
 
-vt = parsimonious_flux_balance_analysis(model, Clarabel.Optimizer; settings = [silence])
+vt = parsimonious_flux_balance_analysis(
+    model;
+    optimizer = Clarabel.Optimizer,
+    settings = [silence],
+)
 
 @test isapprox(vt.objective, 0.87392; atol = TEST_TOLERANCE) #src
 @test sum(x^2 for x in values(vt.fluxes)) < 15000 #src

docs/src/examples/04-minimization-of-metabolic-adjustment.jl

@@ -18,12 +18,14 @@
 
 # TODO MOMA citation
 
-import Downloads: download
+using COBREXA
 
-!isfile("e_coli_core.json") &&
-    download("http://bigg.ucsd.edu/static/models/e_coli_core.json", "e_coli_core.json")
+download_model(
+    "http://bigg.ucsd.edu/static/models/e_coli_core.json",
+    "e_coli_core.json",
+    "7bedec10576cfe935b19218dc881f3fb14f890a1871448fc19a9b4ee15b448d8",
+)
 
-using COBREXA
 import AbstractFBCModels.CanonicalModel as CM
 import JSONFBCModels
 import Clarabel
@@ -36,7 +38,7 @@ model = convert(CM.Model, load_model("e_coli_core.json"))
 reference_fluxes =
     parsimonious_flux_balance_analysis(
         model,
-        Clarabel.Optimizer,
+        optimizer = Clarabel.Optimizer,
         settings = [silence],
     ).fluxes
 

docs/src/examples/06-mmdf.jl

@@ -107,8 +107,8 @@ reference_flux = Dict(
 # ## Solving the MMDF problem
 
 mmdf_solution = max_min_driving_force_analysis(
-    model,
-    reaction_standard_gibbs_free_energies;
+    model;
+    reaction_standard_gibbs_free_energies,
     reference_flux,
     concentration_ratios = Dict(
         "atp" => ("atp_c", "adp_c", 10.0),

docs/src/reference/analysis.md

@@ -26,3 +26,10 @@ Pages = ["src/analysis/screen.jl", "src/analysis/variability.jl", "src/analysis/
 Modules = [COBREXA]
 Pages = ["src/analysis/sample.jl"]
 ```
+
+## Analysis front-end API helpers
+
+```@autodocs
+Modules = [COBREXA]
+Pages = ["src/analysis/frontend.jl"]
+```

src/COBREXA.jl

@@ -54,6 +54,7 @@ include("worker_data.jl")
 
 # generic analysis functions
 include("analysis/envelope.jl")
+include("analysis/frontend.jl")
 include("analysis/parsimonious.jl")
 include("analysis/sample.jl")
 include("analysis/screen.jl")

src/analysis/frontend.jl

@@ -0,0 +1,93 @@
+
+# Copyright (c) 2021-2024, University of Luxembourg
+# Copyright (c) 2021-2024, Heinrich-Heine University Duesseldorf
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+"""
+$(TYPEDSIGNATURES)
+
+A helper that converts a front-end constraint `builder` function (the output of
+which would normally be just passed through [`optimized_values`](@ref)) to
+front-end analysis function.
+"""
+function frontend_optimized_values(
+    builder,
+    args...;
+    builder_kwargs = NamedTuple(),
+    objective,
+    output = identity,
+    sense = Maximal,
+    optimizer,
+    settings = [],
+    kwargs...,
+)
+    constraints = builder(args...; builder_kwargs..., kwargs...)
+
+    # arguments need to be kept in sync
+    optimized_values(
+        constraints;
+        objective = objective(constraints),
+        output = output(constraints),
+        sense,
+        optimizer,
+        settings,
+    )
+end
+
+export frontend_optimized_values
+
+"""
+$(TYPEDSIGNATURES)
+
+A helper that converts a parsimonious-style front-end constraint `builder`
+function to front-end analysis function.
+
+Like [`frontend_optimized_values`](@ref), but internally calls
+[`parsimonious_optimized_values`](@ref).
+"""
+function frontend_parsimonious_optimized_values(
+    builder,
+    args...;
+    builder_kwargs = NamedTuple(),
+    objective = identity,
+    output = identity,
+    sense = Maximal,
+    optimizer,
+    settings = [],
+    parsimonious_objective,
+    parsimonious_optimizer = nothing,
+    parsimonious_sense = Minimal,
+    parsimonious_settings = [],
+    tolerances = [absolute_tolerance_bound(0)],
+    kwargs...,
+)
+    constraints = builder(args...; builder_kwargs..., kwargs...)
+
+    # arguments need to be kept in sync
+    parsimonious_optimized_values(
+        constraints;
+        objective = objective(constraints),
+        output = output(constraints),
+        sense,
+        settings,
+        optimizer,
+        parsimonious_objective = parsimonious_objective(constraints),
+        parsimonious_optimizer,
+        parsimonious_sense,
+        parsimonious_settings,
+        tolerances,
+    )
+end
+
+export frontend_parsimonious_optimized_values

src/analysis/parsimonious.jl

@@ -33,12 +33,14 @@ function parsimonious_optimized_values(
     settings = [],
     parsimonious_objective::C.Value,
     parsimonious_optimizer = nothing,
-    parsimonious_sense = J.MIN_SENSE,
+    parsimonious_sense = Minimal,
     parsimonious_settings = [],
     tolerances = [absolute_tolerance_bound(0)],
     output = constraints,
     kwargs...,
 )
+    # arguments need to be kept in sync with
+    # frontend_parsimonious_optimized_values
 
     # first solve the optimization problem with the original objective
     om = optimization_model(constraints; objective, kwargs...)

src/analysis/solver.jl

@@ -31,6 +31,8 @@ function optimized_values(
     output::C.ConstraintTreeElem = constraints,
     kwargs...,
 )
+    # arguments need to be kept in sync with frontend_optimized_values
+
     om = optimization_model(constraints; kwargs...)
     for m in settings
         m(om)

src/frontend/balance.jl

@@ -24,14 +24,11 @@ Most arguments are forwarded to [`optimized_values`](@ref).
 Returns a tree with the optimization solution of the same shape as
 given by [`flux_balance_constraints`](@ref).
 """
-function flux_balance_analysis(model::A.AbstractFBCModel, optimizer; kwargs...)
-    constraints = flux_balance_constraints(model)
-    optimized_values(
-        constraints;
-        objective = constraints.objective.value,
-        optimizer,
-        kwargs...,
-    )
-end
+flux_balance_analysis(model::A.AbstractFBCModel; kwargs...) = frontend_optimized_values(
+    flux_balance_constraints,
+    model;
+    objective = x -> x.objective.value,
+    kwargs...,
+)
 
 export flux_balance_analysis