Finish events and add test

Author: TorkelE

Project.toml

@@ -60,6 +60,7 @@ julia = "1.9"
 
 [extras]
 BifurcationKit = "0f109fa4-8a5d-4b75-95aa-f515264e7665"
+DiffEqCallbacks = "459566f4-90b8-5000-8ac3-15dfb0a30def"
 DomainSets = "5b8099bc-c8ec-5219-889f-1d9e522a28bf"
 Graphviz_jll = "3c863552-8265-54e4-a6dc-903eb78fde85"
 HomotopyContinuation = "f213a82b-91d6-5c5d-acf7-10f1c761b327"
@@ -80,4 +81,4 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 
 [targets]
-test = ["BifurcationKit", "DomainSets", "Graphviz_jll", "HomotopyContinuation", "NonlinearSolve", "OrdinaryDiffEq", "Plots", "Random", "SafeTestsets", "SciMLBase", "SciMLNLSolve", "StableRNGs", "Statistics", "SteadyStateDiffEq", "StochasticDiffEq", "StructuralIdentifiability", "Test", "Unitful"]
+test = ["BifurcationKit", "DiffEqCallbacks", "DomainSets", "Graphviz_jll", "HomotopyContinuation", "NonlinearSolve", "OrdinaryDiffEq", "Plots", "Random", "SafeTestsets", "SciMLBase", "SciMLNLSolve", "StableRNGs", "Statistics", "SteadyStateDiffEq", "StochasticDiffEq", "StructuralIdentifiability", "Test", "Unitful"]

src/reactionsystem.jl

@@ -628,70 +628,77 @@ function ReactionSystem(eqs, iv, unknowns, ps;
                         continuous_events = nothing,
                         discrete_events = nothing,
                         metadata = nothing)
-                        
-    name === nothing &&
+               
+    # Error checks
+    if name === nothing &&
         throw(ArgumentError("The `name` keyword must be provided. Please consider using the `@named` macro"))
+    end
     sysnames = nameof.(systems)
-    (length(unique(sysnames)) == length(sysnames)) ||
-        throw(ArgumentError("System names must be unique."))
+    (length(unique(sysnames)) == length(sysnames)) || throw(ArgumentError("System names must be unique."))
 
+    # Handle defaults values provided via optional arguments.
     if !(isempty(default_u0) && isempty(default_p))
-        Base.depwarn("`default_u0` and `default_p` are deprecated. Use `defaults` instead.",
-                     :ReactionSystem, force = true)
+        Base.depwarn("`default_u0` and `default_p` are deprecated. Use `defaults` instead.", :ReactionSystem, force = true)
     end
     defaults = MT.todict(defaults)
     defaults = Dict{Any, Any}(value(k) => value(v) for (k, v) in pairs(defaults))
 
+    # Extracts independent variables (iv and sivs), dependent variables (species and variables)
+    # and parameters. Sorts so that species comes before variables in unknowns vector.
     iv′ = value(iv)
     sivs′ = if spatial_ivs === nothing
         Vector{typeof(iv′)}()
     else
         value.(MT.scalarize(spatial_ivs))
     end
-    unknowns′ = sort!(value.(MT.scalarize(unknowns)), by = !isspecies) # species come first
+    unknowns′ = sort!(value.(MT.scalarize(unknowns)), by = !isspecies) 
     spcs = filter(isspecies, unknowns′)
     ps′ = value.(MT.scalarize(ps))
 
+    # Checks that no (by Catalyst) forbidden symbols are used.
     allsyms = Iterators.flatten((ps′, unknowns′))
-    all(sym -> getname(sym) ∉ forbidden_symbols_error, allsyms) ||
+    if !all(sym -> getname(sym) ∉ forbidden_symbols_error, allsyms)
         error("Catalyst reserves the symbols $forbidden_symbols_error for internal use. Please do not use these symbols as parameters or unknowns/species.")
+    end
 
-    # sort Reactions before Equations
+    # Handles reactions and equations. Sorts so that reactions are before equaions in the equations vector.
     eqs′ = CatalystEqType[eq for eq in eqs]
     sort!(eqs′; by = eqsortby)
     rxs = Reaction[rx for rx in eqs if rx isa Reaction]
 
+    # Additional error checks.
     if any(MT.isparameter, unknowns′)
         psts = filter(MT.isparameter, unknowns′)
         throw(ArgumentError("Found one or more parameters among the unknowns; this is not allowed. Move: $psts to be parameters."))
     end
-
     if any(isconstant, unknowns′)
         csts = filter(isconstant, unknowns′)
         throw(ArgumentError("Found one or more constant species among the unknowns; this is not allowed. Move: $csts to be parameters."))
     end
-
-    # if there are BC species, check they are balanced in their reactions
+    # If there are BC species, check they are balanced in their reactions.
     if balanced_bc_check && any(isbc, unknowns′)
         for rx in eqs
-            if rx isa Reaction
-                isbcbalanced(rx) ||
-                    throw(ErrorException("BC species must be balanced, appearing as a substrate and product with the same stoichiometry. Please fix reaction: $rx"))
+            if (rx isa Reaction) && !isbcbalanced(rx)
+                throw(ErrorException("BC species must be balanced, appearing as a substrate and product with the same stoichiometry. Please fix reaction: $rx"))
             end
         end
     end
 
+    # Adds all unknowns/parameters to the `var_to_name` vector.
+    # Adds their (potential) default values to the defaults vector.
     var_to_name = Dict()
     MT.process_variables!(var_to_name, defaults, unknowns′)
     MT.process_variables!(var_to_name, defaults, ps′)
     MT.collect_var_to_name!(var_to_name, eq.lhs for eq in observed)
 
-    nps = if networkproperties === nothing
-        NetworkProperties{Int, get_speciestype(iv′, unknowns′, systems)}()
+    # Computes network properties.
+    if networkproperties === nothing
+        nps = NetworkProperties{Int, get_speciestype(iv′, unknowns′, systems)}()
     else
-        networkproperties
+        nps = networkproperties
     end
 
+    # Creates the continious and discrete callbacks.
     ccallbacks = MT.SymbolicContinuousCallbacks(continuous_events)
     dcallbacks = MT.SymbolicDiscreteCallbacks(discrete_events)
 
@@ -705,77 +712,125 @@ function ReactionSystem(rxs::Vector, iv = Catalyst.DEFAULT_IV; kwargs...)
 end
 
 # search the symbolic expression for parameters or unknowns
-# and save in ps and sts respectively. vars is used to cache results
-function findvars!(ps, sts, exprtosearch, ivs, vars)
+# and save in ps and us respectively. vars is used to cache results
+function findvars!(ps, us, exprtosearch, ivs, vars)
     MT.get_variables!(vars, exprtosearch)
     for var in vars
         (var ∈ ivs) && continue
         if MT.isparameter(var)
             push!(ps, var)
         else
-            push!(sts, var)
+            push!(us, var)
         end
     end
     empty!(vars)
 end
 
-# Only used internally by the @reaction_network macro. Permits giving an initial order to
-# the parameters, and then adds additional ones found in the reaction. Name could be
-# changed.
-function make_ReactionSystem_internal(rxs_and_eqs::Vector, iv, sts_in, ps_in;
-                                      spatial_ivs = nothing, kwargs...)
+# Called internally (whether DSL-based or programmtic model creation is used). 
+# Creates a sorted reactions + equations vector, also ensuring reaction is first in this vector.
+# Extracts potential species, variables, and parameters from the input (if not provided as part of 
+# the model creation) and creates the corresponding vectors. 
+# While species are ordered before variables in the unknowns vector, this ordering is not imposed here,
+# but carried out at a later stage.
+function make_ReactionSystem_internal(rxs_and_eqs::Vector, iv, us_in, ps_in; spatial_ivs = nothing, 
+                                      continuous_events = [], discrete_events = [], kwargs...)
+
+    # Creates a combined iv vector (iv and sivs). This is used later in the function (so that 
+    # independent variables can be exluded when encountered quantities are added to `us` and `ps`).
     t = value(iv)
     ivs = Set([t])
     if (spatial_ivs !== nothing)
         for siv in (MT.scalarize(spatial_ivs))
             push!(ivs, value(siv))
         end
     end
-    sts = OrderedSet{eltype(sts_in)}(sts_in)
+
+    # Initialises the new unknowns and parameter vectors.
+    # Preallocates the `vars` set, which is used by `findvars!`
+    us = OrderedSet{eltype(us_in)}(us_in)
     ps = OrderedSet{eltype(ps_in)}(ps_in)
     vars = OrderedSet()
 
+    # Extracts the reactions and equations from the combined reactions + equations input vector.
     all(eq -> eq isa Union{Reaction, Equation}, rxs_and_eqs)
     rxs = Reaction[eq for eq in rxs_and_eqs if eq isa Reaction]
     eqs = Equation[eq for eq in rxs_and_eqs if eq isa Equation]
 
-    # add species / parameters that are substrates / products first
-    for rx in rxs, reactants in (rx.substrates, rx.products)
-        for spec in reactants
-            MT.isparameter(spec) ? push!(ps, spec) : push!(sts, spec)
-        end
-    end
-
+    # Loops through all reactions, adding encountered quantities to the unknown and parameter vectors.
     for rx in rxs
-        findvars!(ps, sts, rx.rate, ivs, vars)
-        for s in rx.substoich
-            (s isa Symbolic) && findvars!(ps, sts, s, ivs, vars)
+        # Loops through all reaction substrates and products, extracting these.
+        for reactants in (rx.substrates, rx.products), spec in reactants
+            MT.isparameter(spec) ? push!(ps, spec) : push!(us, spec)
         end
-        for p in rx.prodstoich
-            (p isa Symbolic) && findvars!(ps, sts, p, ivs, vars)
+
+        # Adds all quantitites encountered in the reaction's rate.
+        findvars!(ps, us, rx.rate, ivs, vars)
+
+        # Extracts all quantitites encountered within stoichiometries.
+        for stoichiometry in (rx.substoich, rx.prodstoich), sym in stoichiometry
+            (sym isa Symbolic) && findvars!(ps, us, sym, ivs, vars)
         end
-    end
 
-    stsv = collect(sts)
-    psv = collect(ps)
+        # Will appear here: add stuff from nosie scaling.
+    end
 
+    # Extracts any species, variables, and parameters that occur in (non-reaction) equations.
+    # Creates the new reactions + equations vector, `fulleqs` (sorted reactions first, equations next).
     if !isempty(eqs)
         osys = ODESystem(eqs, iv; name = gensym())
         fulleqs = CatalystEqType[rxs; equations(osys)]
-        union!(stsv, unknowns(osys))
-        union!(psv, parameters(osys))
+        union!(us, unknowns(osys))
+        union!(ps, parameters(osys))
     else
         fulleqs = rxs
-    end
+    end 
 
-    ReactionSystem(fulleqs, t, stsv, psv; spatial_ivs, kwargs...)
+    # Loops through all events, adding encountered quantities to the unknwon and parameter vectors.
+    find_event_vars!(ps, us, continuous_events, ivs, vars)      
+    find_event_vars!(ps, us, discrete_events, ivs, vars)  
+
+    # Converts the found unknowns and parameters to vectors.
+    usv = collect(us)
+    psv = collect(ps)
+
+    # Passes the processed input into the next `ReactionSystem` call.
+    ReactionSystem(fulleqs, t, usv, psv; spatial_ivs, continuous_events, discrete_events, kwargs...)
 end
 
 function ReactionSystem(iv; kwargs...)
     ReactionSystem(Reaction[], iv, [], []; kwargs...)
 end
 
-
+# Loops through all events in an supplied event vector, adding all unknowns and parameters found in
+# its condition and affect functions to their respective vectors (`ps` and `us`).
+function find_event_vars!(ps, us, events::Vector, ivs, vars)
+    foreach(event -> find_event_vars!(ps, us, event, ivs, vars), events)
+end
+# For a single event, adds quantitites from its condition and affect expression(s) to `ps` and `us`.
+function find_event_vars!(ps, us, event, ivs, vars)
+    conds, affects = event
+    # For discrete events, the condition can be a single value (for periodic events).
+    # If not, it is a vector of conditions and we must check each.
+    if conds isa Vector
+        for cond in conds
+            # For continious events the conditions are equations (with lhs and rhs).
+            # For discrete events, they are single expressions.
+            if cond isa Equation
+                findvars!(ps, us, cond.lhs, ivs, vars)
+                findvars!(ps, us, cond.rhs, ivs, vars)
+            else
+                findvars!(ps, us, cond, ivs, vars)
+            end
+        end
+    else
+        findvars!(ps, us, conds, ivs, vars)
+    end
+    # The affects is always a vector of equations. Here, we handle the lhs and rhs separately.
+    for affect in affects
+        findvars!(ps, us, affect.lhs, ivs, vars)
+        findvars!(ps, us, affect.rhs, ivs, vars)
+    end
+end
 """
     remake_ReactionSystem_internal(rs::ReactionSystem; 
         default_reaction_metadata::Vector{Pair{Symbol, T}} = Vector{Pair{Symbol, Any}}()) where {T}

test/dsl/dsl_options.jl

@@ -860,93 +860,4 @@ let
         @equations X ~ p - S
         (P,D), 0 <--> S
     end
-end
-
-### Events ###
-
-# Compares models with complicated events that are created programmatically/with the DSL.
-# Checks that simulations are correct.
-# Checks that various simulation inputs works.
-# Checks continuous, discrete, preset time, and periodic events.
-# Tests event affecting non-species components.
-
-let
-    # Creates model via DSL.
-    rn_dsl = @reaction_network rn begin
-        @parameters thres=1.0 dY_up
-        @variables Z(t)
-        @continuous_events begin
-            [t - 2.5] => [p ~ p + 0.2]
-            [X - thres, Y - X] => [X ~ X - 0.5, Z ~ Z + 0.1]
-        end
-        @discrete_events begin
-            2.0 => [dX ~ dX + 0.1, dY ~ dY + dY_up]
-            [1.0, 5.0] => [p ~ p - 0.1]
-            (Z > Y) => [Z ~ Z - 0.1]
-        end
-
-        (p, dX), 0 <--> X
-        (p, dY), 0 <--> Y
-    end
-
-    # Creates model programmatically.
-    @variables t Z(t)
-    @species X(t) Y(t)
-    @parameters p dX dY thres=1.0 dY_up
-    rxs = [
-        Reaction(p, nothing, [X], nothing, [1])
-        Reaction(dX, [X], nothing, [1], nothing)
-        Reaction(p, nothing, [Y], nothing, [1])
-        Reaction(dY, [Y], nothing, [1], nothing)
-    ]
-    continuous_events = [
-        t - 2.5 => p ~ p + 0.2
-        [X - thres, Y - X] => [X ~ X - 0.5, Z ~ Z + 0.1]
-    ]
-    discrete_events = [
-        2.0 => [dX ~ dX + 0.1, dY ~ dY + dY_up]
-        [1.0, 5.0] => [p ~ p - 0.1]
-        (Z > Y) => [Z ~ Z - 0.1]
-    ]
-    rn_prog = ReactionSystem(rxs, t; continuous_events, discrete_events, name=:rn)
-
-    # Tests that approaches yield identical results.
-    @test isequal(rn_dsl, rn_prog)
-
-    u0 = [X => 1.0, Y => 0.5, Z => 0.25]
-    tspan = (0.0, 20.0)
-    ps = [p => 1.0, dX => 0.5, dY => 0.5, dY_up => 0.1]
-
-    sol_dsl = solve(ODEProblem(rn_dsl, u0, tspan, ps), Tsit5())
-    sol_prog = solve(ODEProblem(rn_prog, u0, tspan, ps), Tsit5())
-    @test sol_dsl == sol_prog
-end
-
-# Compares DLS events to those given as callbacks.
-# Checks that events works when given to SDEs.
-let
-    # Creates models.
-    rn = @reaction_network begin
-        (p, d), 0 <--> X
-    end
-    rn_events = @reaction_network begin
-        @discrete_events begin
-            [5.0, 10.0] => [X ~ X + 100.0]
-        end
-        @continuous_events begin
-            [X ~ 90.0] => [X ~ X + 10.0]
-        end
-        (p, d), 0 <--> X
-    end
-    cb_disc = ModelingToolkit.PresetTimeCallback([5.0, 10.0], int -> (int[:X] += 100.0))
-    cb_cont = ContinuousCallback((u, t, int) -> (u[1] - 90.0), int -> (int[:X] += 10.0))
-
-    # Simulates models.
-    u0 = [:X => 100.0]
-    tspan = (0.0, 50.0)
-    ps = [:p => 100.0, :d => 1.0]
-    sol = solve(SDEProblem(rn, u0, tspan, ps), ImplicitEM();  seed, callback = CallbackSet(cb_disc, cb_cont))
-    sol_events = solve(SDEProblem(rn_events, u0, tspan, ps), ImplicitEM(); seed)
-
-    @test sol == sol_events
 end