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Merge pull request #7 from COBREXA/compathelper/new_version/2024-06-1…
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…0-12-48-43-523-00499766618

CompatHelper: bump compat for AbstractFBCModels to 0.3, (keep existing compat)
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exaexa authored Jun 13, 2024
2 parents b8f9629 + 89db32f commit ea240cc
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7 changes: 4 additions & 3 deletions .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ jobs:
matrix:
version:
- '1' # This is always the latest stable release in the 1.X series
#- '1.6' # LTS
- '1.6' # LTS
#- 'nightly'
os:
- ubuntu-latest
Expand All @@ -37,6 +37,7 @@ jobs:
- uses: julia-actions/julia-runtest@latest
continue-on-error: ${{ matrix.version == 'nightly' }}
- uses: julia-actions/julia-processcoverage@v1
- uses: codecov/codecov-action@v3
- uses: codecov/codecov-action@v4
with:
file: lcov.info
files: lcov.info
token: ${{ secrets.CODECOV_TOKEN }}
6 changes: 4 additions & 2 deletions Project.toml
Original file line number Diff line number Diff line change
@@ -1,18 +1,20 @@
name = "MATFBCModels"
uuid = "bd2e13bf-42c0-49e1-9a9c-885d36daf88b"
authors = ["The authors of MATFBCModels.jl"]
version = "0.1.0"
version = "0.2.0"

[deps]
AbstractFBCModels = "5a4f3dfa-1789-40f8-8221-69268c29937c"
DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"
MAT = "23992714-dd62-5051-b70f-ba57cb901cac"
PikaParser = "3bbf5609-3e7b-44cd-8549-7c69f321e792"
SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf"

[compat]
AbstractFBCModels = "0.1, 0.2"
AbstractFBCModels = "0.3"
DocStringExtensions = "0.8, 0.9"
MAT = "0.10"
PikaParser = "0.6"
SparseArrays = "1"
Test = "1"
julia = "1"
Expand Down
1 change: 1 addition & 0 deletions src/MATFBCModels.jl
Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,7 @@ include("constants.jl")
include("interface.jl")
include("io.jl")
include("utils.jl")
include("grr_utils.jl")

export MATFBCModel

Expand Down
3 changes: 3 additions & 0 deletions src/constants.jl
Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,9 @@
This module collects information on how people typically name stuff in the MAT
file structure.
The constants are not "constant" per se, so that they are easy to modify in
case they should read models with creatively named fields.
"""
module key_names
reactions = ["reactions", "rxns", "RXNS", "REACTIONS", "Reactions", "Rxns"]
Expand Down
192 changes: 192 additions & 0 deletions src/grr_utils.jl
Original file line number Diff line number Diff line change
@@ -0,0 +1,192 @@

# note: this file is a copy from JSONFBCModels. Might be nice to have some
# kindof mechanism to keep them roughly in sync. Maybe sink to the Abstract
# interface?

import PikaParser as PP

"""
`PikaParser.jl` grammar for stringy GRR expressions.
"""
const grr_grammar = begin
# characters that typically form the identifiers
isident(x::Char) =
isletter(x) ||
isdigit(x) ||
x == '_' ||
x == '-' ||
x == ':' ||
x == '.' ||
x == '@' ||
x == '#' ||
x == '\'' ||
x == '[' ||
x == ']'

# scanner helpers
eat(p) = m -> begin
last = 0
for i in eachindex(m)
p(m[i]) || break
last = i
end
return last
end

# eat one of keywords
kws(w...) = m -> begin
last = eat(isident)(m)
m[begin:last] in w ? last : 0
end

PP.make_grammar(
[:expr],
PP.flatten(
Dict(
:space => PP.first(PP.scan(eat(isspace)), PP.epsilon),
:id => PP.scan(eat(isident)),
:orop =>
PP.first(PP.tokens("||"), PP.token('|'), PP.scan(kws("OR", "or"))),
:andop => PP.first(
PP.tokens("&&"),
PP.token('&'),
PP.scan(kws("AND", "and")),
),
:expr => PP.seq(:space, :orexpr, :space, PP.end_of_input),
:orexpr => PP.first(
:or => PP.seq(:andexpr, :space, :orop, :space, :orexpr),
:andexpr,
),
:andexpr => PP.first(
:and => PP.seq(:baseexpr, :space, :andop, :space, :andexpr),
:baseexpr,
),
:baseexpr => PP.first(
:id,
:parenexpr => PP.seq(
PP.token('('),
:space,
:orexpr,
:space,
PP.token(')'),
),
),
),
Char,
),
)
end

grr_grammar_open(m, _) =
m.rule == :expr ? Bool[0, 1, 0, 0] :
m.rule == :parenexpr ? Bool[0, 0, 1, 0, 0] :
m.rule in [:or, :and] ? Bool[1, 0, 0, 0, 1] :
m.rule in [:andexpr, :orexpr, :notexpr, :baseexpr] ? Bool[1] :
(false for _ in m.submatches)

grr_grammar_fold(m, _, subvals) =
m.rule == :id ? Expr(:call, :gene, String(m.view)) :
m.rule == :and ? Expr(:call, :and, subvals[1], subvals[5]) :
m.rule == :or ? Expr(:call, :or, subvals[1], subvals[5]) :
m.rule == :parenexpr ? subvals[3] :
m.rule == :expr ? subvals[2] : isempty(subvals) ? nothing : subvals[1]

"""
$(TYPEDSIGNATURES)
Parses a JSON-ish data reference to a `Expr`-typed gene association. Contains
"calls" to `gene`, `and` and `or` functions that describe the association.
"""
function parse_gene_association(str::String)::Maybe{Expr}
all(isspace, str) && return nothing
tree = PP.parse_lex(grr_grammar, str)
match = PP.find_match_at!(tree, :expr, 1)
match > 0 || throw(DomainError(str, "cannot parse GRR"))
PP.traverse_match(tree, match, open = grr_grammar_open, fold = grr_grammar_fold)
end

"""
$(TYPEDSIGNATURES)
Evaluate the gene association expression with the reference values given by the
`val` function.
"""
function eval_gene_association(ga::Expr, val::Function)::Bool
(ga.head == :call && length(ga.args) >= 2) ||
throw(DomainError(ga, "invalid gene association expr"))
if ga.args[1] == :gene && length(ga.args) == 2
val(ga.args[2])
elseif ga.args[1] == :and
all(eval_gene_association.(ga.args[2:end], Ref(val)))
elseif ga.args[1] == :or
any(eval_gene_association.(ga.args[2:end], Ref(val)))
else
throw(DomainError(ga, "unsupported gene association function"))
end
end

"""
$(TYPEDSIGNATURES)
A helper for producing predictable unique sequences. Might be faster if
compacting would be done directly in sort().
"""
function sortunique(x)
o = collect(x)
sort!(o)
put = prevind(o, firstindex(o))
for i in eachindex(o)
if put >= firstindex(o) && o[i] == o[put]
# we already have this one
continue
else
put = nextind(o, put)
if put != i
o[put] = o[i]
end
end
end
o[begin:put]
end

"""
$(TYPEDSIGNATURES)
Convert the given gene association expression to DNF.
"""
function flatten_gene_association(ga::Expr)::A.GeneAssociationDNF
function fold_and(dnfs::Vector{Vector{Vector{String}}})::Vector{Vector{String}}
if isempty(dnfs)
[String[]]
else
sortunique(
sortunique(String[l; r]) for l in dnfs[1] for r in fold_and(dnfs[2:end])
)
end
end

(ga.head == :call && length(ga.args) >= 2) ||
throw(DomainError(ga, "invalid gene association expr"))
if ga.args[1] == :gene && length(ga.args) == 2
[[ga.args[2]]]
elseif ga.args[1] == :and
fold_and(flatten_gene_association.(ga.args[2:end]))
elseif ga.args[1] == :or
sortunique(vcat(flatten_gene_association.(ga.args[2:end])...))
else
throw(DomainError(ga, "unsupported gene association function"))
end
end

"""
$(TYPEDSIGNATURES)
Formats a DNF gene association as a `String`.
"""
function format_gene_association_dnf(
grr::A.GeneAssociationDNF;
and = " && ",
or = " || ",
)::String
return join(("(" * join(gr, and) * ")" for gr in grr), or)
end
88 changes: 81 additions & 7 deletions src/interface.jl
Original file line number Diff line number Diff line change
Expand Up @@ -24,13 +24,78 @@ A.balance(m::MATFBCModel) =
A.objective(m::MATFBCModel) =
sparsevec(m.mat[guesskeys(:objective, m)])::SparseVector{Float64,Int64}

A.reaction_gene_products_available(model::MATFBCModel, rid::String, available::Function) =
A.reaction_gene_products_available_from_dnf(model, rid, available)
# TODO: we should use `guesskeys` for couplings too, but the situation gets
# quite messy there and might require a lot of effort to do "right".
looks_like_squashed_coupling(mat) =
haskey(mat, "A") && haskey(mat, "b") && length(mat["b"]) == size(mat["A"], 1)

A.n_couplings(m::MATFBCModel) =
looks_like_squashed_coupling(m.mat) ? size(m.mat["A"], 1)::Int - A.n_reactions(m) :
size(get(m.mat, "C", zeros(0, A.n_reactions(m))), 1)::Int

A.couplings(m::MATFBCModel) = String["mat_coupling_$i" for i = 1:A.n_couplings(m)]

A.coupling(m::MATFBCModel)::SparseMatrixCSC{Float64,Int64} =
looks_like_squashed_coupling(m.mat) ? sparse(m.mat["A"][A.n_reactions(m)+1:end, :]) :
sparse(get(m.mat, "C", zeros(0, A.n_reactions(m))))

"""
$(TYPEDSIGNATURES)
Overload of `coupling_weights` for `MATFBCModel` is currently quite
inefficient. Use `coupling` instead.
"""
function A.coupling_weights(m::MATFBCModel, cid::String)
startswith(cid, "mat_coupling_") || throw(DomainError(cid, "unknown coupling"))
cidx = parse(Int, cid[14:end])
return Dict{String,Float64}(
r => w for (r, w) in zip(A.reactions(m), A.coupling(m)[cidx, :]) if w != 0
)
end

function A.coupling_bounds(m::MATFBCModel)::Tuple{Vector{Float64},Vector{Float64}}
nc = A.n_couplings(m)
if looks_like_squashed_coupling(m.mat)
c = reshape(m.mat["b"], length(m.mat["b"]))[A.n_reactions(m)+1:end]
csense = reshape(m.mat["csense"], nc)
return (
[sense in ["G", "E"] ? val : -Inf for (val, sense) in zip(c, csense)],
[sense in ["L", "E"] ? val : Inf for (val, sense) in zip(c, csense)],
)
elseif haskey(m.mat, "d") && haskey(m.mat, "dsense")
d = reshape(m.mat["d"], nc)
dsense = reshape(m.mat["dsense"], nc)
return (
[sense in ["G", "E"] ? val : -Inf for (val, sense) in zip(d, dsense)],
[sense in ["L", "E"] ? val : Inf for (val, sense) in zip(d, dsense)],
)
else
return (
reshape(get(m.mat, "cl", fill(-Inf, nc, 1)), nc),
reshape(get(m.mat, "cu", fill(Inf, nc, 1)), nc),
)
end
end

function A.reaction_gene_products_available(
m::MATFBCModel,
rid::String,
available::Function,
)
any(haskey(m.mat, x) for x in key_names.grrs) || return nothing
grr = m.mat[guesskeys(:grrs, m)][findfirst(==(rid), A.reactions(m))]
typeof(grr) == String || return nothing
grrexp = parse_gene_association(grr)
grrexp == nothing && return nothing
return eval_gene_association(grrexp, available)
end

function A.reaction_gene_association_dnf(m::MATFBCModel, rid::String)
any(haskey(m.mat, x) for x in key_names.grrs) || return nothing
grr = m.mat[guesskeys(:grrs, m)][findfirst(==(rid), A.reactions(m))]
typeof(grr) == String ? parse_grr(grr) : nothing
grrexp = parse_gene_association(grr)
grrexp == nothing && return nothing
return flatten_gene_association(grrexp)
end

function A.metabolite_formula(m::MATFBCModel, mid::String)
Expand Down Expand Up @@ -86,21 +151,30 @@ function Base.convert(::Type{MATFBCModel}, m::A.AbstractFBCModel)
return m
end

rxns = A.reactions(m)
mets = A.metabolites(m)
lb, ub = A.bounds(m)
clb, cub = A.coupling_bounds(m)
return MATFBCModel(
"model", # default name
Dict(
"S" => A.stoichiometry(m),
"rxns" => A.reactions(m),
"mets" => A.metabolites(m),
"rxns" => rxns,
"rxnNames" => [something(A.reaction_name(m, rxn), "") for rxn in rxns],
"mets" => mets,
"metNames" => [something(A.metabolite_name(m, met), "") for met in mets],
"lb" => Vector(lb),
"ub" => Vector(ub),
"b" => Vector(A.balance(m)),
"c" => Vector(A.objective(m)),
"C" => A.coupling(m),
"cl" => Vector(clb),
"cu" => Vector(cub),
"genes" => A.genes(m),
"grRules" => [
unparse_grr(A.reaction_gene_association_dnf(m, rid)) for
rid in A.reactions(m)
let dnf = A.reaction_gene_association_dnf(m, rid)
isnothing(dnf) ? "" : format_gene_association_dnf(dnf)
end for rid in A.reactions(m)
],
"metFormulas" =>
[unparse_formula(A.metabolite_formula(m, mid)) for mid in A.metabolites(m)],
Expand Down
19 changes: 0 additions & 19 deletions src/utils.jl
Original file line number Diff line number Diff line change
@@ -1,20 +1,6 @@

guesskeys(id, model) = first(intersect(keys(model.mat), getfield(key_names, id)))

function parse_grr(str::Maybe{String})
isnothing(str) && return nothing
isempty(str) && return nothing

dnf = A.GeneAssociationDNF()
for isozyme in string.(split(str, " or "))
push!(
dnf,
string.(split(replace(isozyme, "(" => "", ")" => "", " and " => " "), " ")),
)
end
return dnf
end

function parse_formula(x::Maybe{String})
isnothing(x) && return nothing
x == "" && return nothing
Expand Down Expand Up @@ -46,8 +32,3 @@ function unparse_formula(x::Maybe{A.MetaboliteFormula})
ks = sort(collect(keys(x)))
join(k * string(x[k]) for k in ks)
end

function unparse_grr(xs::Maybe{A.GeneAssociationDNF})
isnothing(xs) && return nothing
join((join(x, " and ") for x in xs), " or ")
end
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@exaexa exaexa commented on ea240cc Jun 13, 2024

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Registration pull request created: JuliaRegistries/General/108869

Tip: Release Notes

Did you know you can add release notes too? Just add markdown formatted text underneath the comment after the text
"Release notes:" and it will be added to the registry PR, and if TagBot is installed it will also be added to the
release that TagBot creates. i.e.

@JuliaRegistrator register

Release notes:

## Breaking changes

- blah

To add them here just re-invoke and the PR will be updated.

Tagging

After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.

This will be done automatically if the Julia TagBot GitHub Action is installed, or can be done manually through the github interface, or via:

git tag -a v0.2.0 -m "<description of version>" ea240cc8ff288e792bad58ac1184405c6327bf82
git push origin v0.2.0

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