Sync with CBLS version. Add Chemical equilibrium

Author: Azzaare

Project.toml

@@ -1,7 +1,7 @@
 name = "ConstraintModels"
 uuid = "841a6ec5-cac3-4c42-9a0a-4b21c9553698"
 authors = ["Jean-Francois Baffier"]
-version = "0.1.3"
+version = "0.1.4"
 
 [deps]
 CBLS = "a3809bfe-37bb-4d48-a667-bac4c6be8d90"

src/assignment.jl

@@ -5,6 +5,7 @@ function qap(n, W, D, ::Val{:JuMP})
     @constraint(model, X in AllDifferent())
 
     Σwd = p -> sum(sum(W[p[i], p[j]] * D[i, j] for j in 1:n) for i in 1:n)
+
     @objective(model, Min, ScalarFunction(Σwd))
 
     return model, X

src/chemical_equilibrium.jl

@@ -1,8 +1,23 @@
-function chemical_equilibrium(n, A, C)
+function chemical_equilibrium(A, B, C)
     model = JuMP.Model(CBLS.Optimizer)
 
+    n = length(C)
+    m = length(B)
+
     # Add the number of moles per compound (continuous interval)
-    @variable(model, X[1:n], DiscreteSet(1:n))
+    @variable(model, 0 ≤ X[1:n] ≤ maximum(B))
+
+    # mass_conservation function
+    conserve = i -> (x -> sum(A[:, i] .* x) == B[i])
+
+    for i in 1:m
+        @constraint(model, X in Predicate(conserve(i)))
+    end
+
+    # computes the total energy freed by the reaction
+    free_energy = x -> sum(j -> x[j] * (C[j] + log(x[j] / sum(x))))
+
+    @objective(model, Min, ScalarFunction(free_energy))
 
     return model, X
 end

test/instances.jl

@@ -41,8 +41,6 @@ qap_distances = [
     6  7  6  6  7  5  7  3  2  7  9  0
 ]
 
-# compounds_names = ["H", "H₂", "H₂O", "N", "N₂", "NH", "NO", "O", "O₂", "OH"]
-
 atoms_compounds = [
     1 0 0
     2 0 0
@@ -56,6 +54,8 @@ atoms_compounds = [
     1 0 1
 ]
 
+elements_weights = [2 1 1]
+
 standard_free_energy = [
     -6.0890
     -17.164
@@ -68,3 +68,5 @@ standard_free_energy = [
     -26.662
     -22.179
 ]
+
+compounds_names = ["H", "H₂", "H₂O", "N", "N₂", "NH", "NO", "O", "O₂", "OH"]