Get stoichiometric coefficient with the function product() and reactant()

[fbonelli84]

I am trying to get the stoichiometric coefficient with the function product() and reactant() but they not seem give the right values. In the following there is an example of the code and of the output

#include <iostream>

#include "mutation++.h"
using namespace Mutation;

void printModel(Mixture& mix)
{
    std::cout << "# of elements: " << mix.nElements() << '\n';
    std::cout << "# of species: " << mix.nSpecies() << ' ';
    std::cout << mix.nGas() << " (gas) " << mix.nCondensed() << " (condensed)\n";
    std::cout << "# of reactions: " << mix.nReactions() << '\n';
    std::cout << "# of temperatures: " << mix.nEnergyEqns() << "\n\n";

    std::cout << "Species:\n";
    for (auto& s: mix.species())
        std::cout << s.name() << ' ';
    std::cout << "\n\n";

    int ss;
    std::cout << "Reactions:\n";
    for (auto& r: mix.reactions()) {
        std::cout << r.formula() << '\n';
        ss = 0;
        for (auto& s: mix.species()) {
            std::cout << " reactant stoichiometric coefficient of: " << s.name() << ": " << r.reactant(ss) << '\n';
            std::cout << " product  stoichiometric coefficient of: " << s.name() << ": " << r.product(ss) << '\n';
            ss = ss + 1;
        }
    }
}

void partOne()
{
    std::cout << "\n\n*** PART ONE ***\n";
    Mixture mix("air_5");
    printModel(mix);

}

int main(int argc, char* argv[])
{
    partOne();

    return 0;
}

OUTPUT:

*** PART ONE ***
# of elements: 2
# of species: 5 5 (gas) 0 (condensed)
# of reactions: 5
# of temperatures: 1

Species:
N O NO N2 O2 

Reactions:
N2+M=2N+M
 reactant stoichiometric coefficient of: N: 0
 product  stoichiometric coefficient of: N: 1
 reactant stoichiometric coefficient of: O: 0
 product  stoichiometric coefficient of: O: 0
 reactant stoichiometric coefficient of: NO: 0
 product  stoichiometric coefficient of: NO: 0
 reactant stoichiometric coefficient of: N2: 1
 product  stoichiometric coefficient of: N2: 0
 reactant stoichiometric coefficient of: O2: 0
 product  stoichiometric coefficient of: O2: 0
O2+M=2O+M
 reactant stoichiometric coefficient of: N: 0
 product  stoichiometric coefficient of: N: 0
 reactant stoichiometric coefficient of: O: 0
 product  stoichiometric coefficient of: O: 1
 reactant stoichiometric coefficient of: NO: 0
 product  stoichiometric coefficient of: NO: 0
 reactant stoichiometric coefficient of: N2: 0
 product  stoichiometric coefficient of: N2: 0
 reactant stoichiometric coefficient of: O2: 1
 product  stoichiometric coefficient of: O2: 0
NO+M=N+O+M
 reactant stoichiometric coefficient of: N: 0
 product  stoichiometric coefficient of: N: 1
 reactant stoichiometric coefficient of: O: 0
 product  stoichiometric coefficient of: O: 0
 reactant stoichiometric coefficient of: NO: 1
 product  stoichiometric coefficient of: NO: 0
 reactant stoichiometric coefficient of: N2: 0
 product  stoichiometric coefficient of: N2: 0
 reactant stoichiometric coefficient of: O2: 0
 product  stoichiometric coefficient of: O2: 0
N2+O=NO+N
 reactant stoichiometric coefficient of: N: 0
 product  stoichiometric coefficient of: N: 1
 reactant stoichiometric coefficient of: O: 1
 product  stoichiometric coefficient of: O: 0
 reactant stoichiometric coefficient of: NO: 0
 product  stoichiometric coefficient of: NO: 1
 reactant stoichiometric coefficient of: N2: 1
 product  stoichiometric coefficient of: N2: 0
 reactant stoichiometric coefficient of: O2: 0
 product  stoichiometric coefficient of: O2: 0
NO+O=O2+N
 reactant stoichiometric coefficient of: N: 0
 product  stoichiometric coefficient of: N: 1
 reactant stoichiometric coefficient of: O: 1
 product  stoichiometric coefficient of: O: 0
 reactant stoichiometric coefficient of: NO: 1
 product  stoichiometric coefficient of: NO: 0
 reactant stoichiometric coefficient of: N2: 0
 product  stoichiometric coefficient of: N2: 0
 reactant stoichiometric coefficient of: O2: 0
 product  stoichiometric coefficient of: O2: 1

[jbscoggi]

Hi @fbonelli84, indeed you have found a bug! Notice anything wrong here?

https://github.com/mutationpp/Mutationpp/blob/d053e207d1859bf3a8c8daeeac3d2331b261bf85/src/kinetics/Reaction.h#L186-L191

I'll work on a PR to fix this right away.

[jbscoggi]

Hi @fbonelli84, this bug is fixed in the most recent PR. We can reopen this issue if you still have problems.