Merge pull request #214 from ReactionMechanismGenerator/save_sol

Add function to save the solution

Project.toml

@@ -7,6 +7,8 @@ version = "0.4.0"
 Calculus = "49dc2e85-a5d0-5ad3-a950-438e2897f1b9"
 Colors = "5ae59095-9a9b-59fe-a467-6f913c188581"
 Conda = "8f4d0f93-b110-5947-807f-2305c1781a2d"
+CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b"
+DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0"
 DiffEqSensitivity = "41bf760c-e81c-5289-8e54-58b1f1f8abe2"
 FastGaussQuadrature = "442a2c76-b920-505d-bb47-c5924d526838"
 ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
@@ -43,7 +45,9 @@ Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 Calculus = "0.4,0.5"
 Colors = "0.11,0.12"
 Conda = "1"
-DiffEqSensitivity = "^6"
+CSV = "0"
+DataFrames = "1"
+DiffEqSensitivity = "6"
 ForwardDiff = "0.10"
 Images = "0.24"
 IncompleteLU = "0.2"

src/Simulation.jl

@@ -764,3 +764,28 @@ function rates(ssys::Q; ts::X=Array{Float64,1}()) where {Q<:SystemSimulation,X<:
 end
 
 export rates
+
+"""
+Save the simulation profile to a .csv file
+"""
+function save(sim::T, save_name::String) where {T<:Simulation}
+    df = DataFrame(sim.sol)
+    rename!(df, names(df)[sim.domain.indexes[1]:sim.domain.indexes[2]] .=> sim.names)
+    for (thermovariable, index) in sim.domain.thermovariabledict
+        rename!(df, names(df)[index] => thermovariable)
+    end
+    CSV.write(save_name, df)
+end
+
+function save(syss::T, save_name::String) where {T<:SystemSimulation}
+    df = DataFrame(syss.sol)
+    for sim in syss.sims
+        rename!(df, names(df)[sim.domain.indexes[1]:sim.domain.indexes[2]] .=> sim.names .* "($(sim.domain.phase.name))")
+        for (thermovariable, index) in sim.domain.thermovariabledict
+            rename!(df, names(df)[index] => thermovariable)
+        end
+    end
+    CSV.write(save_name, df)
+end
+export save
+

src/TestReactors.jl

@@ -1,6 +1,8 @@
 using Test
 using SciMLBase
 using Sundials
+using CSV
+using DataFrames
 
 @testset "Test Reactors" begin
 
@@ -193,6 +195,8 @@ domain,y0,p = ConstantTPDomain(phase=ig,initialconds=initialconds) #Define the d
 react = Reactor(domain,y0,(0.0,150.11094);p=p) #Create the reactor object
 sol = solve(react.ode,CVODE_BDF(),abstol=1e-20,reltol=1e-12); #solve the ode associated with the reactor
 sim = Simulation(sol,domain);
+save(sim, "test.csv")
+@test isfile("test.csv")
 
 spcnames = getfield.(ig.species,:name)
 h2ind = findfirst(isequal("H2"),spcnames)