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257 changes: 172 additions & 85 deletions HISTORY.md
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## Catalyst unreleased (master branch)

## Catalyst 14.0
- The `reactionparams`, `numreactionparams`, and `reactionparamsmap` functions have been removed.
- To be more consistent with ModelingToolkit's immutability requirement for systems, we have removed API functions that mutate `ReactionSystem`s such as `addparam!`, `addreaction!`, `addspecies`, `@add_reactions`, and `merge!`. Please use `ModelingToolkit.extend` and `ModelingToolkit.compose` to generate new merged and/or composed `ReactionSystem`s from multiple component systems.
- Added CatalystStructuralIdentifiabilityExtension, which permits StructuralIdentifiability.jl function to be applied directly to Catalyst systems. E.g. use
```julia
using Catalyst, StructuralIdentifiability
goodwind_oscillator = @reaction_network begin
(mmr(P,pₘ,1), dₘ), 0 <--> M
(pₑ*M,dₑ), 0 <--> E
(pₚ*E,dₚ), 0 <--> P
end
assess_identifiability(goodwind_oscillator; measured_quantities=[:M])
```
to assess (global) structural identifiability for all parameters and variables of the `goodwind_oscillator` model (under the presumption that we can measure `M` only).
- Automatically handles conservation laws for structural identifiability problems (eliminates these internally to speed up computations).
- Adds a tutorial to illustrate the use of the extension.
- Enable adding metadata to individual reactions, e.g:
```julia
rn = @reaction_network begin
@parameters η
k, 2X --> X2, [noise_scaling=η]
end
getnoisescaling(rn)
```
- `SDEProblem` no longer takes the `noise_scaling` argument (see above for new approach to handle noise scaling).
- Changed fields of internal `Reaction` structure. `ReactionSystems`s saved using `serialize` on previous Catalyst versions cannot be loaded using this (or later) versions.
- Simulation of spatial ODEs now supported. For full details, please see https://github.com/SciML/Catalyst.jl/pull/644 and upcoming documentation. Note that these methods are currently considered alpha, with the interface and approach changing even in non-breaking Catalyst releases.
- LatticeReactionSystem structure represents a spatial reaction network:

#### Breaking changes
Catalyst v14 was prompted by the (breaking) release of ModelingToolkit v9, which
introduced several breaking changes to Catalyst. A summary of these (and how to
handle them) can be found
[here](https://docs.sciml.ai/Catalyst/stable/v14_migration_guide/). These are
briefly summarised in the following bullet points:
- `ReactionSystem`s must now be marked *complete* before they are exposed to
most forms of simulation and analysis. With the exception of `ReactionSystem`s
created through the `@reaction_network` macro, all `ReactionSystem`s are *not*
marked complete upon construction. The `complete` function can be used to mark
`ReactionSystem`s as complete. To construct a `ReactionSystem` that is not
marked complete via the DSL the new `@network_component` macro can be used.
- The `states` function has been replaced with `unknowns`. The `get_states`
function has been replaced with `get_unknowns`.
- Support for most units (with the exception of `s`, `m`, `kg`, `A`, `K`, `mol`,
and `cd`) has currently been dropped by ModelingToolkit, and hence they are
unavailable via Catalyst too. Its is expected that eventually support for
relevant chemical units such as molar will return to ModelingToolkit (and
should then immediately work in Catalyst too).
- Problem parameter values are now accessed through `prob.ps[p]` (rather than
`prob[p]`).
- ModelingToolkit currently does not support the safe application of the
`remake` function, or safe direct mutation, for problems for which
`remove_conserved = true` was used when updating the values of initial
conditions. Instead, the values of each conserved constant must be directly
specified.
- The `reactionparams`, `numreactionparams`, and `reactionparamsmap` functions
have been deprecated and removed.
- To be more consistent with ModelingToolkit's immutability requirement for
systems, we have removed API functions that mutate `ReactionSystem`s such as
`addparam!`, `addreaction!`, `addspecies`, `@add_reactions`, and `merge!`.
Please use `ModelingToolkit.extend` and `ModelingToolkit.compose` to generate
new merged and/or composed `ReactionSystem`s from multiple component systems.

#### General changes
- The `default_t()` and `default_time_deriv()` functions are now the preferred
approaches for creating the default time independent variable and its
differential. i.e.
```julia
# do
t = default_t()
@species A(t)

# avoid
@variables t
@species A(t)
- It is now possible to add metadata to individual reactions, e.g. using:
```julia
rn = @reaction_network begin
@parameters η
k, 2X --> X2, [description="Dimerisation"]
end
getdescription(rn)
```
a more detailed description can be found [here](https://docs.sciml.ai/Catalyst/dev/model_creation/dsl_advanced/#dsl_advanced_options_reaction_metadata).
- `SDEProblem` no longer takes the `noise_scaling` argument. Noise scaling is
now handled through the `noise_scaling` metadata (described in more detail
[here](https://docs.sciml.ai/Catalyst/stable/model_simulation/simulation_introduction/#simulation_intro_SDEs_noise_saling))
- Fields of the internal `Reaction` structure have been changed.
`ReactionSystems`s saved using `serialize` on previous Catalyst versions
cannot be loaded using this (or later) versions.
- A new function, `save_reactionsystem`, which permits the writing of
`ReactionSystem` models to files, has been created. A thorough description of
this function can be found
[here](https://docs.sciml.ai/Catalyst/stable/model_creation/model_file_loading_and_export/#Saving-Catalyst-models-to,-and-loading-them-from,-Julia-files)
- Updated how compounds are created. E.g. use
```julia
@variables t C(t) O(t)
@compound CO2 ~ C + 2O
```
to create a compound species `CO2` that consists of `C` and two `O`.
- Added documentation for chemistry-related functionality (compound creation and
reaction balancing).
- Added function `isautonomous` to check if a `ReactionSystem` is autonomous.
- Added function `steady_state_stability` to compute stability for steady
states. Example:
```julia
# Creates model.
rn = @reaction_network begin
(p,d), 0 <--> X
end
tr = @transport_reaction D X
lattice = Graphs.grid([5, 5])
lrs = LatticeReactionSystem(rn, [tr], lattice)
```
- Here, if a `u0` or `p` vector is given with scalar values:
p = [:p => 1.0, :d => 0.5]
# Finds (the trivial) steady state, and computes stability.
steady_state = [2.0]
steady_state_stability(steady_state, rn, p)
```
Here, `steady_state_stability` takes an optional keyword argument `tol =
10*sqrt(eps())`, which is used to check that the real part of all eigenvalues
are at least `tol` away from zero. Eigenvalues within `tol` of zero indicate
that stability may not be reliably calculated.
- Added a DSL option, `@combinatoric_ratelaws`, which can be used to toggle
whether to use combinatorial rate laws within the DSL (this feature was
already supported for programmatic modelling). Example:
```julia
# Creates model.
rn = @reaction_network begin
@combinatoric_ratelaws false
(kB,kD), 2X <--> X2
end
```
- Added a DSL option, `@observables` for [creating
observables](https://docs.sciml.ai/Catalyst/stable/model_creation/dsl_advanced/#dsl_advanced_options_observables)
(this feature was already supported for programmatic modelling).
- Added DSL options `@continuous_events` and `@discrete_events` to add events to
a model as part of its creation (this feature was already supported for
programmatic modelling). Example:
```julia
rn = @reaction_network begin
@continuous_events begin
[X ~ 1.0] => [X ~ X + 1.0]
end
d, X --> 0
end
```
- Added DSL option `@equations` to add (algebraic or differential) equations to
a model as part of its creation (this feature was already supported for
programmatic modelling). Example:
```julia
u0 = [:X => 1.0]
p = [:p => 1.0, :d => 0.5, :D => 0.1]
rn = @reaction_network begin
@equations begin
D(V) ~ 1 - V
end
(p/V,d/V), 0 <--> X
end
```
this value will be used across the entire system. If their values are instead vectors, different values are used across the spatial system. Here
couples the ODE $dV/dt = 1 - V$ to the reaction system.
- Coupled reaction networks and differential equation (or algebraic differential
equation) systems can now be converted to `SDESystem`s and `NonlinearSystem`s.

#### Structural identifiability extension
- Added CatalystStructuralIdentifiabilityExtension, which permits
StructuralIdentifiability.jl to be applied directly to Catalyst systems. E.g.
use
```julia
X0 = zeros(25)
X0[1] = 1.0
u0 = [:X => X0]
using Catalyst, StructuralIdentifiability
goodwind_oscillator = @reaction_network begin
(mmr(P,pₘ,1), dₘ), 0 <--> M
(pₑ*M,dₑ), 0 <--> E
(pₚ*E,dₚ), 0 <--> P
end
assess_identifiability(goodwind_oscillator; measured_quantities=[:M])
```
X's value will be `1.0` in the first vertex, but `0.0` in the remaining one (the system have 25 vertexes in total). SInce th parameters `p` and `d` are part of the non-spatial reaction network, their values are tied to vertexes. However, if the `D` parameter (which governs diffusion between vertexes) is given several values, these will instead correspond to the specific edges (and transportation along those edges.)
to assess (global) structural identifiability for all parameters and variables
of the `goodwind_oscillator` model (under the presumption that we can measure
`M` only).
- Automatically handles conservation laws for structural identifiability
problems (eliminates these internally to speed up computations).
- A more detailed of how this extension works can be found
[here](https://docs.sciml.ai/Catalyst/stable/inverse_problems/structural_identifiability/).

- Update how compounds are created. E.g. use
```julia
@variables t C(t) O(t)
@compound CO2 ~ C + 2O
```
to create a compound species `CO2` that consists of `C` and 2 `O`.
- Added documentation for chemistry related functionality (compound creation and reaction balancing).
- Add a CatalystBifurcationKitExtension, permitting BifurcationKit's `BifurcationProblem`s to be created from Catalyst reaction networks. Example usage:
```julia
using Catalyst
wilhelm_2009_model = @reaction_network begin
k1, Y --> 2X
k2, 2X --> X + Y
k3, X + Y --> Y
k4, X --> 0
k5, 0 --> X
end
#### Bifurcation analysis extension
- Add a CatalystBifurcationKitExtension, permitting BifurcationKit's
`BifurcationProblem`s to be created from Catalyst reaction networks. Example
usage:
```julia
using Catalyst
wilhelm_2009_model = @reaction_network begin
k1, Y --> 2X
k2, 2X --> X + Y
k3, X + Y --> Y
k4, X --> 0
k5, 0 --> X
end
using BifurcationKit
bif_par = :k1
u_guess = [:X => 5.0, :Y => 2.0]
p_start = [:k1 => 4.0, :k2 => 1.0, :k3 => 1.0, :k4 => 1.5, :k5 => 1.25]
plot_var = :X
bprob = BifurcationProblem(wilhelm_2009_model, u_guess, p_start, bif_par; plot_var=plot_var)
using BifurcationKit
bif_par = :k1
u_guess = [:X => 5.0, :Y => 2.0]
p_start = [:k1 => 4.0, :k2 => 1.0, :k3 => 1.0, :k4 => 1.5, :k5 => 1.25]
plot_var = :X
bprob = BifurcationProblem(wilhelm_2009_model, u_guess, p_start, bif_par; plot_var = plot_var)
p_span = (2.0, 20.0)
opts_br = ContinuationPar(p_min = p_span[1], p_max = p_span[2], max_steps=1000)
p_span = (2.0, 20.0)
opts_br = ContinuationPar(p_min = p_span[1], p_max = p_span[2], max_steps = 1000)
bif_dia = bifurcationdiagram(bprob, PALC(), 2, (args...) -> opts_br; bothside=true)
bif_dia = bifurcationdiagram(bprob, PALC(), 2, (args...) -> opts_br; bothside = true)
using Plots
plot(bif_dia; xguide="k1", yguide="X")
```
- Automatically handles elimination of conservation laws for computing bifurcation diagrams.
using Plots
plot(bif_dia; xguide = "k1", guide = "X")
```
- Automatically handles elimination of conservation laws for computing
bifurcation diagrams.
- Updated Bifurcation documentation with respect to this new feature.
- Added function `isautonomous` to check if a `ReactionSystem` is autonomous.
- Added function `steady_state_stability` to compute stability for steady states. Example:
```julia
# Creates model.
rn = @reaction_network begin
(p,d), 0 <--> X
end
p = [:p => 1.0, :d => 0.5]

# Finds (the trivial) steady state, and computes stability.
steady_state = [2.0]
steady_state_stability(steady_state, rn, p)
```
Here, `steady_state_stability` take an optional argument `tol = 10*sqrt(eps())`, which is used to determine whether a eigenvalue real part is reliably less that 0.

## Catalyst 13.5
- Added a CatalystHomotopyContinuationExtension extension, which exports the `hc_steady_state` function if HomotopyContinuation is exported. `hc_steady_state` finds the steady states of a reaction system using the homotopy continuation method. This feature is only available for julia versions 1.9+. Example:
Expand Down Expand Up @@ -658,7 +745,7 @@ hc_steady_states(wilhelm_2009_model, ps)
field has been changed (only when created through the `@reaction_network`
macro). Previously they were ordered according to the order with which they
appeared in the macro. Now they are ordered according the to order with which
they appeard after the `end` part. E.g. in
they appeared after the `end` part. E.g. in
```julia
rn = @reaction_network begin
(p,d), 0 <--> X
Expand Down Expand Up @@ -763,7 +850,7 @@ which gives
![rn_complexes](https://user-images.githubusercontent.com/9385167/130252763-4418ba5a-164f-47f7-b512-a768e4f73834.png)
*2.* Support for units via ModelingToolkit and
[Uniftul.jl](https://github.com/PainterQubits/Unitful.jl) in directly constructed
[Unitful.jl](https://github.com/PainterQubits/Unitful.jl) in directly constructed
`ReactionSystem`s:
```julia
# ]add Unitful
Expand Down
5 changes: 3 additions & 2 deletions Project.toml
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@@ -1,6 +1,6 @@
name = "Catalyst"
uuid = "479239e8-5488-4da2-87a7-35f2df7eef83"
version = "14.0.0-DEV"
version = "14.0.0"

[deps]
Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa"
Expand Down Expand Up @@ -76,6 +76,7 @@ SafeTestsets = "1bc83da4-3b8d-516f-aca4-4fe02f6d838f"
SciMLBase = "0bca4576-84f4-4d90-8ffe-ffa030f20462"
SciMLNLSolve = "e9a6253c-8580-4d32-9898-8661bb511710"
StableRNGs = "860ef19b-820b-49d6-a774-d7a799459cd3"
StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2"
SteadyStateDiffEq = "9672c7b4-1e72-59bd-8a11-6ac3964bc41f"
StochasticDiffEq = "789caeaf-c7a9-5a7d-9973-96adeb23e2a0"
Expand All @@ -84,4 +85,4 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"

[targets]
test = ["BifurcationKit", "DiffEqCallbacks", "DomainSets", "Graphviz_jll", "HomotopyContinuation", "Logging", "NonlinearSolve", "OrdinaryDiffEq", "Plots", "Random", "SafeTestsets", "SciMLBase", "SciMLNLSolve", "StableRNGs", "Statistics", "SteadyStateDiffEq", "StochasticDiffEq", "StructuralIdentifiability", "Test", "Unitful"]
test = ["BifurcationKit", "DiffEqCallbacks", "DomainSets", "Graphviz_jll", "HomotopyContinuation", "Logging", "NonlinearSolve", "OrdinaryDiffEq", "Plots", "Random", "SafeTestsets", "SciMLBase", "SciMLNLSolve", "StableRNGs", "StaticArrays", "Statistics", "SteadyStateDiffEq", "StochasticDiffEq", "StructuralIdentifiability", "Test", "Unitful"]
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