Develop → master merge for 1.4.4

.gitlab-ci.yml

@@ -88,11 +88,6 @@ variables:
     - Invoke-Expression $Env:ARTENOLIS_SOFT_PATH"\julia\"$Env:JULIA_VER"\bin\julia --inline=yes --check-bounds=yes --color=yes --project=@. -e 'import Pkg; Pkg.test(; coverage = true)'"
     - exit $LASTEXITCODE
 
-.global_env_win8: &global_env_win8
-  tags:
-    - windows8
-  <<: *global_env_win
-
 .global_env_win10: &global_env_win10
   tags:
     - windows10
@@ -153,12 +148,6 @@ linux:julia1.6:
 # Additional platform&environment compatibility tests
 #
 
-windows8:julia1.8:
-  stage: test-compat
-  <<: *global_trigger_compat_tests
-  <<: *global_julia18
-  <<: *global_env_win8
-
 windows10:julia1.8:
   stage: test-compat
   <<: *global_trigger_compat_tests
@@ -171,12 +160,6 @@ mac:julia1.8:
   <<: *global_julia18
   <<: *global_env_mac
 
-windows8:julia1.6:
-  stage: test-compat
-  <<: *global_trigger_compat_tests
-  <<: *global_julia16
-  <<: *global_env_win8
-
 windows10:julia1.6:
   stage: test-compat
   <<: *global_trigger_compat_tests

Project.toml

@@ -1,7 +1,7 @@
 name = "COBREXA"
 uuid = "babc4406-5200-4a30-9033-bf5ae714c842"
 authors = ["The developers of COBREXA.jl"]
-version = "1.4.3"
+version = "1.4.4"
 
 [deps]
 Distributed = "8ba89e20-285c-5b6f-9357-94700520ee1b"
@@ -14,6 +14,7 @@ LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 MAT = "23992714-dd62-5051-b70f-ba57cb901cac"
 MacroTools = "1914dd2f-81c6-5fcd-8719-6d5c9610ff09"
 OrderedCollections = "bac558e1-5e72-5ebc-8fee-abe8a469f55d"
+PikaParser = "3bbf5609-3e7b-44cd-8549-7c69f321e792"
 Pkg = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f"
 Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
 SBML = "e5567a89-2604-4b09-9718-f5f78e97c3bb"
@@ -32,7 +33,8 @@ JuMP = "1"
 MAT = "0.10"
 MacroTools = "0.5.6"
 OrderedCollections = "1.4"
-SBML = "~1.3"
+PikaParser = "0.5"
+SBML = "~1.3, ~1.4"
 StableRNGs = "1.0"
 Tulip = "0.7.0, 0.8.0, 0.9.2"
 julia = "1.5"

src/COBREXA.jl

@@ -27,21 +27,22 @@ module COBREXA
 
 using Distributed
 using DistributedData
+using DocStringExtensions
 using HDF5
 using JSON
 using JuMP
 using LinearAlgebra
-using MAT
 using MacroTools
+using MAT
 using OrderedCollections
 using Random
 using Serialization
 using SparseArrays
 using StableRNGs
 using Statistics
-using DocStringExtensions
 
 import Base: findfirst, getindex, show
+import PikaParser as PP
 import Pkg
 import SBML # conflict with Reaction struct name
 

src/base/types/SBMLModel.jl

@@ -139,7 +139,7 @@ function bounds(model::SBMLModel)::Tuple{Vector{Float64},Vector{Float64}}
                 if unit != common_unit
                     throw(
                         DomainError(
-                            units_in_sbml,
+                            unit,
                             "The SBML file uses multiple units; loading would need conversion",
                         ),
                     )

src/base/types/StandardModel.jl

@@ -187,7 +187,7 @@ Return the gene reaction rule in string format for reaction with `id` in `model`
 Return `nothing` if not available.
 """
 reaction_gene_association(model::StandardModel, id::String)::Maybe{GeneAssociation} =
-    _maybemap(identity, model.reactions[id].grr)
+    model.reactions[id].grr
 
 """
 $(TYPEDSIGNATURES)

src/base/utils/gene_associations.jl

@@ -2,21 +2,56 @@
 """
 $(TYPEDSIGNATURES)
 
-Parse `SBML.GeneProductAssociation` structure to the simpler GeneAssociation.
-The input must be (implicitly) in a positive DNF.
+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)
+
+Parse `SBML.GeneProductAssociation` structure and convert it to a strictly
+positive DNF [`GeneAssociation`](@ref). Negation (`SBML.GPANot`) is not
+supported.
 """
 function _parse_grr(gpa::SBML.GeneProductAssociation)::GeneAssociation
-    parse_ref(x) =
-        typeof(x) == SBML.GPARef ? [x.gene_product] :
-        begin
-            @_models_log @warn "Could not parse a part of gene association, ignoring: $x"
-            String[]
+
+    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
-    parse_and(x) =
-        typeof(x) == SBML.GPAAnd ? vcat([parse_and(i) for i in x.terms]...) : parse_ref(x)
-    parse_or(x) =
-        typeof(x) == SBML.GPAOr ? vcat([parse_or(i) for i in x.terms]...) : [parse_and(x)]
-    return parse_or(gpa)
+    end
+
+    dnf(x::SBML.GPARef) = [[x.gene_product]]
+    dnf(x::SBML.GPAOr) = _sortunique(vcat(dnf.(x.terms)...))
+    dnf(x::SBML.GPAAnd) = fold_and(dnf.(x.terms))
+    dnf(x) = throw(
+        DomainError(
+            x,
+            "unsupported gene product association contents of type $(typeof(x))",
+        ),
+    )
+    return dnf(gpa)
 end
 
 """
@@ -49,69 +84,109 @@ julia> _parse_grr("(YIL010W and YLR043C) or (YIL010W and YGR209C)")
 _parse_grr(s::String)::Maybe{GeneAssociation} = _maybemap(_parse_grr, _parse_grr_to_sbml(s))
 
 """
-$(TYPEDSIGNATURES)
-
-Internal helper for parsing the string GRRs into SBML data structures. More
-general than [`_parse_grr`](@ref).
+PikaParser grammar for stringy GRR expressions.
 """
-function _parse_grr_to_sbml(str::String)::Maybe{SBML.GeneProductAssociation}
-    s = str
-    toks = String[]
-    m = Nothing
-    while !isnothing(
-        begin
-            m = match(r"( +|[a-zA-Z0-9_-]+|[^ a-zA-Z0-9_()-]+|[(]|[)])(.*)", s)
-        end,
-    )
-        tok = strip(m.captures[1])
-        !isempty(tok) && push!(toks, tok)
-        s = m.captures[2]
+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 == '\x03' # a very ugly exception for badly parsed MAT files
+
+    # scanner helpers
+    eat(p) = m -> begin
+        last = 0
+        for i in eachindex(m)
+            p(m[i]) || break
+            last = i
+        end
+        last
     end
 
-    fail() = throw(DomainError(str, "Could not parse GRR"))
-
-    # shunting yard
-    ops = Symbol[]
-    vals = SBML.GeneProductAssociation[]
-    fold(sym, op) =
-        while !isempty(ops) && last(ops) == sym
-            r = pop!(vals)
-            l = pop!(vals)
-            pop!(ops)
-            push!(vals, op([l, r]))
-        end
-    for tok in toks
-        if tok in ["and", "AND", "&", "&&"]
-            push!(ops, :and)
-        elseif tok in ["or", "OR", "|", "||"]
-            fold(:and, SBML.GPAAnd)
-            push!(ops, :or)
-        elseif tok == "("
-            push!(ops, :paren)
-        elseif tok == ")"
-            fold(:and, SBML.GPAAnd)
-            fold(:or, SBML.GPAOr)
-            if isempty(ops) || last(ops) != :paren
-                fail()
-            else
-                pop!(ops)
-            end
-        else
-            push!(vals, SBML.GPARef(tok))
-        end
+    # eat one of keywords
+    kws(w...) = m -> begin
+        last = eat(isident)(m)
+        m[begin:last] in w ? last : 0
     end
 
-    fold(:and, SBML.GPAAnd)
-    fold(:or, SBML.GPAOr)
+    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
 
-    if !isempty(ops) || length(vals) > 1
-        fail()
-    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 ? SBML.GPARef(m.view) :
+    m.rule == :and ? SBML.GPAAnd([subvals[1], subvals[5]]) :
+    m.rule == :or ? SBML.GPAOr([subvals[1], subvals[5]]) :
+    m.rule == :parenexpr ? subvals[3] :
+    m.rule == :expr ? subvals[2] : isempty(subvals) ? nothing : subvals[1]
 
-    if isempty(vals)
-        nothing
+"""
+$(TYPEDSIGNATURES)
+
+Internal helper for parsing the string GRRs into SBML data structures. More
+general than [`_parse_grr`](@ref).
+"""
+function _parse_grr_to_sbml(str::String)::Maybe{SBML.GeneProductAssociation}
+    all(isspace, str) && return nothing
+    tree = PP.parse_lex(_grr_grammar, str)
+    match = PP.find_match_at!(tree, :expr, 1)
+    if match > 0
+        return PP.traverse_match(
+            tree,
+            match,
+            open = _grr_grammar_open,
+            fold = _grr_grammar_fold,
+        )
     else
-        first(vals)
+        throw(DomainError(str, "cannot parse GRR"))
     end
 end
 
@@ -124,14 +199,14 @@ string.
 # Example
 ```
 julia> _unparse_grr(String, [["YIL010W", "YLR043C"], ["YIL010W", "YGR209C"]])
-"(YIL010W and YLR043C) or (YIL010W and YGR209C)"
+"(YIL010W && YLR043C) || (YIL010W && YGR209C)"
 ```
 """
-function _unparse_grr(::Type{String}, grr::GeneAssociation)::String
-    grr_strings = String[]
-    for gr in grr
-        push!(grr_strings, "(" * join([g for g in gr], " and ") * ")")
-    end
-    grr_string = join(grr_strings, " or ")
-    return grr_string
+function _unparse_grr(
+    ::Type{String},
+    grr::GeneAssociation;
+    and = " && ",
+    or = " || ",
+)::String
+    return join(("(" * join(gr, and) * ")" for gr in grr), or)
 end

test/analysis/gecko.jl

@@ -6,7 +6,7 @@
             haskey(ecoli_core_reaction_kcats, rid) ?
             collect(
                 Isozyme(
-                    Dict(grr .=> ecoli_core_protein_stoichiometry[rid][i]),
+                    Dict(grr .=> fill(1.0, size(grr))),
                     ecoli_core_reaction_kcats[rid][i]...,
                 ) for (i, grr) in enumerate(reaction_gene_association(model, rid))
             ) : Isozyme[]
@@ -41,7 +41,7 @@
 
     @test isapprox(
         rxn_fluxes["BIOMASS_Ecoli_core_w_GAM"],
-        0.812827846796761,
+        0.8129179015245396,
         atol = TEST_TOLERANCE,
     )