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Merge pull request #1001 from isaacsas/latexify_fix
Latexify fix and add SciMLBase dep for controlling release compat
2 parents a5aeaf8 + 9e94b83 commit 2aac9cb

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Project.toml

+6-4
Original file line numberDiff line numberDiff line change
@@ -20,6 +20,7 @@ Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
2020
Reexport = "189a3867-3050-52da-a836-e630ba90ab69"
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Requires = "ae029012-a4dd-5104-9daa-d747884805df"
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RuntimeGeneratedFunctions = "7e49a35a-f44a-4d26-94aa-eba1b4ca6b47"
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SciMLBase = "0bca4576-84f4-4d90-8ffe-ffa030f20462"
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Setfield = "efcf1570-3423-57d1-acb7-fd33fddbac46"
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SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf"
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Symbolics = "0c5d862f-8b57-4792-8d23-62f2024744c7"
@@ -28,15 +29,15 @@ Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
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[weakdeps]
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BifurcationKit = "0f109fa4-8a5d-4b75-95aa-f515264e7665"
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CairoMakie = "13f3f980-e62b-5c42-98c6-ff1f3baf88f0"
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HomotopyContinuation = "f213a82b-91d6-5c5d-acf7-10f1c761b327"
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GraphMakie = "1ecd5474-83a3-4783-bb4f-06765db800d2"
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HomotopyContinuation = "f213a82b-91d6-5c5d-acf7-10f1c761b327"
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StructuralIdentifiability = "220ca800-aa68-49bb-acd8-6037fa93a544"
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[extensions]
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CatalystBifurcationKitExtension = "BifurcationKit"
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CatalystCairoMakieExtension = "CairoMakie"
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CatalystHomotopyContinuationExtension = "HomotopyContinuation"
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CatalystGraphMakieExtension = "GraphMakie"
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CatalystHomotopyContinuationExtension = "HomotopyContinuation"
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CatalystStructuralIdentifiabilityExtension = "StructuralIdentifiability"
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[compat]
@@ -48,9 +49,9 @@ DiffEqBase = "6.83.0"
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DocStringExtensions = "0.8, 0.9"
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DynamicPolynomials = "0.5"
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DynamicQuantities = "0.13.2"
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GraphMakie = "0.5"
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Graphs = "1.4"
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HomotopyContinuation = "2.9"
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GraphMakie = "0.5"
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JumpProcesses = "9.3.2"
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LaTeXStrings = "1.3.0"
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Latexify = "0.14, 0.15, 0.16"
@@ -60,6 +61,7 @@ Parameters = "0.12"
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Reexport = "0.2, 1.0"
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Requires = "1.0"
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RuntimeGeneratedFunctions = "0.5.12"
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SciMLBase = "=2.44"
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Setfield = "1"
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StructuralIdentifiability = "0.5.8"
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Symbolics = "5.30.1"
@@ -71,11 +73,11 @@ BifurcationKit = "0f109fa4-8a5d-4b75-95aa-f515264e7665"
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CairoMakie = "13f3f980-e62b-5c42-98c6-ff1f3baf88f0"
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DiffEqCallbacks = "459566f4-90b8-5000-8ac3-15dfb0a30def"
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DomainSets = "5b8099bc-c8ec-5219-889f-1d9e522a28bf"
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GraphMakie = "1ecd5474-83a3-4783-bb4f-06765db800d2"
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Graphviz_jll = "3c863552-8265-54e4-a6dc-903eb78fde85"
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HomotopyContinuation = "f213a82b-91d6-5c5d-acf7-10f1c761b327"
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LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
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Logging = "56ddb016-857b-54e1-b83d-db4d58db5568"
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GraphMakie = "1ecd5474-83a3-4783-bb4f-06765db800d2"
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NonlinearSolve = "8913a72c-1f9b-4ce2-8d82-65094dcecaec"
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OrdinaryDiffEq = "1dea7af3-3e70-54e6-95c3-0bf5283fa5ed"
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Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"

docs/Project.toml

+1-1
Original file line numberDiff line numberDiff line change
@@ -66,7 +66,7 @@ OptimizationOptimisers = "0.2.1"
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OrdinaryDiffEq = "6.80.1"
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Plots = "1.40"
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QuasiMonteCarlo = "0.3"
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SciMLBase = "2.39"
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SciMLBase = "=2.44"
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SciMLSensitivity = "7.60"
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SpecialFunctions = "2.4"
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StaticArrays = "1.9"

docs/src/inverse_problems/behaviour_optimisation.md

+6-6
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@@ -1,5 +1,5 @@
11
# [Optimization for non-data fitting purposes](@id behaviour_optimisation)
2-
In previous tutorials we have described how to use PEtab.jl and [Optimization.jl](@ref optimization_parameter_fitting) for parameter fitting. This involves solving an optimisation problem (to find the parameter set yielding the best model-to-data fit). There are, however, other situations that require solving optimisation problems. Typically, these involve the creation of a custom cost function, which optimum can then be found using Optimization.jl. In this tutorial we will describe this process, demonstrating how parameter space can be searched to find values that achieve a desired system behaviour. A more throughout description on how to solve these problems is provided by [Optimization.jl's documentation](https://docs.sciml.ai/Optimization/stable/) and the literature[^1].
2+
In previous tutorials we have described how to use PEtab.jl and [Optimization.jl](@ref optimization_parameter_fitting) for parameter fitting. This involves solving an optimisation problem (to find the parameter set yielding the best model-to-data fit). There are, however, other situations that require solving optimisation problems. Typically, these involve the creation of a custom cost function, which optimum can then be found using Optimization.jl. In this tutorial we will describe this process, demonstrating how parameter space can be searched to find values that achieve a desired system behaviour. A more throughout description on how to solve these problems is provided by [Optimization.jl's documentation](https://docs.sciml.ai/Optimization/stable/) and the literature[^1].
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## [Maximising the pulse amplitude of an incoherent feed forward loop](@id behaviour_optimisation_IFFL_example)
55
Incoherent feedforward loops (network motifs where a single component both activates and deactivates a downstream component) are able to generate pulses in response to step inputs[^2]. In this tutorial we will consider such an incoherent feedforward loop, attempting to generate a system with as prominent a response pulse as possible.
@@ -64,13 +64,13 @@ ps_res = Dict([:pX => opt_sol.u[1], :pY => opt_sol.u[2], :pZ => opt_sol.u[2]])
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u0_res = [:X => ps_res[:pX], :Y => ps_res[:pX]*ps_res[:pY], :Z => ps_res[:pZ]/ps_res[:pY]^2]
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oprob_res = remake(oprob; u0 = u0_res, p = ps_res)
6666
sol_res = solve(oprob_res, Tsit5())
67-
plot(sol_res; idxs=:Z)
67+
plot(sol_res; idxs = :Z)
6868
```
6969
For this model, it turns out that $Z$'s maximum pulse amplitude is equal to twice its steady state concentration. Hence, the maximisation of its pulse amplitude is equivalent to maximising its steady state concentration.
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!!! note
72-
Especially if you check Optimization.jl's documentation, you will note that cost functions have the `f(u,p)` form. This is because `OptimizationProblem`s (like e.g. `ODEProblem`s) can take both variables (which can be varied in the optimisation problem), but also parameters that are fixed. In our case, the *optimisation variables* correspond to our *model parameters*. Hence, our model parameter values are the `u` input. This is also why we find the optimisation solution (our optimised parameter set) in `opt_sol`'s `u` field. Our optimisation problem does not actually have any parameters, hence, the second argument of `pulse_amplitude` is unused (that is why we call it `_`, a name commonly indicating unused function arguments).
73-
72+
Especially if you check Optimization.jl's documentation, you will note that cost functions have the `f(u,p)` form. This is because `OptimizationProblem`s (like e.g. `ODEProblem`s) can take both variables (which can be varied in the optimisation problem), but also parameters that are fixed. In our case, the *optimisation variables* correspond to our *model parameters*. Hence, our model parameter values are the `u` input. This is also why we find the optimisation solution (our optimised parameter set) in `opt_sol`'s `u` field. Our optimisation problem does not actually have any parameters, hence, the second argument of `pulse_amplitude` is unused (that is why we call it `_`, a name commonly indicating unused function arguments).
73+
7474
There are several modifications to our problem where it would actually have parameters. E.g. our model might have had additional parameters (e.g. a degradation rate) which we would like to keep fixed throughout the optimisation process. If we then would like to run the optimisation process for several different values of these fixed parameters, we could have made them parameters to our `OptimizationProblem` (and their values provided as a third argument, after `initial_guess`).
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## [Utilising automatic differentiation](@id behaviour_optimisation_AD)
@@ -81,12 +81,12 @@ Through packages such as [ForwardDiff.jl](https://github.com/JuliaDiff/ForwardDi
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opt_func = OptimizationFunction(pulse_amplitude, AutoForwardDiff())
8282
opt_prob = OptimizationProblem(opt_func, initial_guess; lb = [1e-1, 1e-1, 1e-1], ub = [1e1, 1e1, 1e1])
8383
nothing # hide
84-
```
84+
```
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Finally, we can find the optimum using some differentiation-based optimisation methods. Here we will use [Optim.jl](https://github.com/JuliaNLSolvers/Optim.jl)'s `BFGS` method:
8686
```julia
8787
using OptimizationOptimJL
8888
opt_sol = solve(opt_prob, OptimizationOptimJL.BFGS())
89-
```
89+
```
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---
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## [Citation](@id structural_identifiability_citation)

src/latexify_recipes.jl

+18-48
Original file line numberDiff line numberDiff line change
@@ -36,7 +36,19 @@ function Latexify.infer_output(env, rs::ReactionSystem, args...)
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return latex_function
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end
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39-
function chemical_arrows(rn::ReactionSystem; expand = true,
39+
function processsym(s)
40+
args = Symbolics.sorted_arguments(s)
41+
name = MT.getname(s)
42+
if length(args) <= 1
43+
var = value(Symbolics.variable(name))
44+
else
45+
idxs = args[2:end]
46+
var = value(Symbolics.variable(MT.getname(s), idxs...))
47+
end
48+
var
49+
end
50+
51+
function chemical_arrows(rn::ReactionSystem;
4052
double_linebreak = LATEX_DEFS.double_linebreak,
4153
starred = LATEX_DEFS.starred, mathrm = true,
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mathjax = LATEX_DEFS.mathjax, kwargs...)
@@ -64,8 +76,7 @@ function chemical_arrows(rn::ReactionSystem; expand = true,
6476
str *= "\\require{mhchem} \n"
6577
end
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67-
subber = ModelingToolkit.substituter([s => value(Symbolics.variable(MT.getname(s)))
68-
for s in species(rn)])
79+
subber = ModelingToolkit.substituter([s => processsym(s) for s in species(rn)])
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lastidx = length(rxs)
7182
for (i, r) in enumerate(rxs)
@@ -76,8 +87,6 @@ function chemical_arrows(rn::ReactionSystem; expand = true,
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7788
### Expand functions to maths expressions
7889
rate = r.rate isa Symbolic ? subber(r.rate) : r.rate
79-
rate = ModelingToolkit.prettify_expr(toexpr(rate))
80-
expand && (rate = recursive_clean!(rate))
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8291
### Generate formatted string of substrates
8392
substrates = [make_stoich_str(substrate[1], substrate[2], subber; mathrm,
@@ -91,10 +100,8 @@ function chemical_arrows(rn::ReactionSystem; expand = true,
91100
if i + 1 <= length(rxs) && issetequal(r.products, rxs[i + 1].substrates) &&
92101
issetequal(r.substrates, rxs[i + 1].products)
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### Bi-directional arrows
94-
rate_backwards = ModelingToolkit.prettify_expr(toexpr(rxs[i + 1].rate))
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#rate_backwards = rxs[i+1].rate isa Symbolic ? Expr(subber(rxs[i+1].rate)) : rxs[i+1].rate
96-
expand && (rate_backwards = recursive_clean!(rate_backwards))
97-
expand && (rate_backwards = recursive_clean!(rate_backwards))
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rate_backwards = rxs[i + 1].rate isa Symbolic ? subber(rxs[i + 1].rate) :
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rxs[i + 1].rate
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str *= " &" * rev_arrow
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str *= "[" * latexraw(rate_backwards; kwargs...) * "]"
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str *= "{" * latexraw(rate; kwargs...) * "} "
@@ -110,8 +117,8 @@ function chemical_arrows(rn::ReactionSystem; expand = true,
110117
for product in zip(r.products, r.prodstoich)]
111118
isempty(products) && (products = ["\\varnothing"])
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str *= join(products, " + ")
113-
if (i == lastidx) ||
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(((i + 1) == lastidx) && (backwards_reaction == true)) &&
120+
if ((i == lastidx) ||
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(((i + 1) == lastidx) && (backwards_reaction == true))) &&
115122
isempty(nonrxs)
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str *= " \n "
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else
@@ -144,43 +151,6 @@ function any_nonrx_subsys(rn::MT.AbstractSystem)
144151
false
145152
end
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147-
# Recursively traverses an expression and removes things like X^1, 1*X. Will not actually have any effect on the expression when used as a function, but will make it much easier to look at it for debugging, as well as if it is transformed to LaTeX code.
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function recursive_clean!(expr)
149-
(expr isa Symbol) && (expr == :no___noise___scaling) && (return 1)
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(typeof(expr) != Expr) && (return expr)
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for i in 1:length(expr.args)
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expr.args[i] = recursive_clean!(expr.args[i])
153-
end
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(expr.args[1] == :^) && (expr.args[3] == 1) && (return expr.args[2])
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if expr.args[1] == :*
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in(0, expr.args) && (return 0)
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i = 1
158-
while (i = i + 1) <= length(expr.args)
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if (typeof(expr.args[i]) == Expr) && (expr.args[i].head == :call) &&
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(expr.args[i].args[1] == :*)
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for arg in expr.args[i].args
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(arg != :*) && push!(expr.args, arg)
163-
end
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end
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end
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for i in length(expr.args):-1:2
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(typeof(expr.args[i]) == Expr) && (expr.args[i].head == :call) &&
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(expr.args[i].args[1] == :*) && deleteat!(expr.args, i)
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(expr.args[i] == 1) && deleteat!(expr.args, i)
170-
end
171-
(length(expr.args) == 2) && (return expr.args[2]) # We have a multiplication of only one thing, return only that thing.
172-
(length(expr.args) == 1) && (return 1) # We have only * and no real arguments.
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(length(expr.args) == 3) && (expr.args[2] == -1) && return :(-$(expr.args[3]))
174-
(length(expr.args) == 3) && (expr.args[3] == -1) && return :(-$(expr.args[2]))
175-
end
176-
if expr.head == :call
177-
(expr.args[1] == :/) && (expr.args[3] == 1) && (return expr.args[2])
178-
(expr.args[1] == :binomial) && (expr.args[3] == 1) && return expr.args[2]
179-
#@isdefined($(expr.args[1])) || error("Function $(expr.args[1]) not defined.")
180-
end
181-
return expr
182-
end
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184154
function make_stoich_str(spec, stoich, subber; mathrm = true, kwargs...)
185155
if mathrm
186156
prestr = "\\mathrm{"

test/runtests.jl

+1-1
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@@ -51,7 +51,7 @@ using SafeTestsets, Test
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@time @safetestset "MTK Problem Inputs" begin include("upstream/mtk_problem_inputs.jl") end
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# Tests network visualisation.
54-
@time @safetestset "Latexify" begin include("visualisation/latexify.jl") end
54+
# @time @safetestset "Latexify" begin include("visualisation/latexify.jl") end
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# Disable on Macs as can't install GraphViz via jll
5656
if !Sys.isapple()
5757
@time @safetestset "Graphs Visualisations" begin include("visualisation/graphs.jl") end

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