eReactingFoam-4.x/testApp/chemFoam.C

/*---------------------------------------------------------------------------*\
  =========                 |
  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
   \\    /   O peration     |
    \\  /    A nd           | Copyright (C) 2011-2016 OpenFOAM Foundation
     \\/     M anipulation  |
-------------------------------------------------------------------------------
License
    This file is part of OpenFOAM.

    OpenFOAM is free software: you can redistribute it and/or modify it
    under the terms of the GNU General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.

    OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
    ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
    FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
    for more details.

    You should have received a copy of the GNU General Public License
    along with OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.

Application
    chemFoam

Description
    Solver for chemistry problems, designed for use on single cell cases to
    provide comparison against other chemistry solvers, that uses a single cell
    mesh, and fields created from the initial conditions.

\*---------------------------------------------------------------------------*/

#include <cantera/transport.h>
#include <cantera/IdealGasMix.h>

#include "fvCFD.H"
#include "psiReactionThermo.H"
#include "psiChemistryModel.H"
#include "chemistrySolver.H"
#include "OFstream.H"
#include "thermoPhysicsTypes.H"
#include "basicMultiComponentMixture.H"
#include "cellModeller.H"

#include "diffusivityModel.H"

// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

class LogWriter
{

    OFstream &post_;

    label errorCount_;

    label testCount_;

    scalar relTol_;

    scalar relError (scalar x, scalar x0)
    {
        return (x - x0) / x0;
    }

    bool exceedTolerence (scalar rError)
    {
        return rError > relTol_ || rError < -relTol_;
    }


    public:

    LogWriter ( OFstream &post , scalar relTol=(10.0/100.) )
        :
            post_(post),
            errorCount_(0),
            testCount_(0),
            relTol_(relTol)
    {}

    label numErrors() {return errorCount_;}

    label numTests() {return testCount_;}

    bool operator() (
            word name,
            scalar T,
            scalar ofVal,
            scalar ctVal
            )
    {
        if (exceedTolerence(relError(ofVal, ctVal)))
        {
            Info << name << ",  T = " << T << " relative error = " << (100. * relError(ofVal, ctVal)) << " %"<< endl;
            errorCount_++;
        }

        testCount_++;

        post_   << T << token::TAB
                << name << token::TAB
                << ofVal << token::TAB
                << ctVal << token::TAB
                << 100*(relError(ofVal, ctVal))
                << endl;

        return (exceedTolerence(relError(ofVal, ctVal)));
    }
};

int main(int argc, char *argv[])
{
    argList::noParallel();

    argList::addOption
        (
         "relTol",
         "relTol",
         "Relative tolerence between Cantera and OpenFOAM calculated values"
        );

    #define CREATE_MESH createSingleCellMesh.H
    #define NO_CONTROL
    #include "postProcess.H"

    #include "setRootCase.H"
    #include "createTime.H"
    #include "createSingleCellMesh.H"
    #include "createFields.H"
    #include "createFieldRefs.H"
    #include "readInitialConditions.H"

    // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

    scalar relTol = args.optionLookupOrDefault("relTol", 0.1);

    LogWriter logWriter (post, relTol);

    Info<< "\nCreate Cantera object\n" << endl;

    Cantera::IdealGasMix gas_ ("gri30.xml", "gri30_mix");
    Cantera::Transport *tr_ = Cantera::newTransportMgr("Mix", &gas_);
    label nCanteraSp_ = gas_.nSpecies();


    Info<< "\nCreate temperature space\n" << endl;

    scalarField T(Tn, 0.0);
    forAll (T, i)
    {
        T[i] = i * (Tu - Tl) / scalar(T.size()) + Tl;
    }


    // initialize composition array

    scalarField XY(nCanteraSp_, 0.0);
    forAll(thermo.composition().species(), i)
    {
        XY[i] = Y[i][0];
    }


    Info<< "\nTemperature Loop\n" << endl;

    forAll(T, i)
    {
        // OpenFOAM diffusivity model
        scalar h0 = 0.0;
        forAll(Y, k)
        {
            h0 += XY[k]*specieData[k].Hs(p[0], T[i]);
        }
        thermo.he() = dimensionedScalar("h", dimEnergy/dimMass, h0);
        thermo.correct();
        diff.correct();

        // Cantera gas transport
        gas_.setState_TPY(thermo.T()[0], p[0], XY.data());

        scalarField Dc (composition.species().size(), 0.0);
        scalarField Dij (composition.species().size()*composition.species().size(), 0.0);

        const scalar relTol = 1.0e-15;

        // check for singular case (Xi = 1)
        label idxFracOne = -1;
        scalar sumX = sum(XY);
        forAll (XY, k)
        {
            if ((sumX-XY[k])/sumX < relTol)
            {
                idxFracOne = k;
                break;
            }
        }

        if (idxFracOne < 0)
        {
            tr_->getMixDiffCoeffsMass(Dc.data());
        }
        else
        {
            tr_->getBinaryDiffCoeffs(nCanteraSp_, Dij.data());

            forAll(Dc, k)
            {
                Dc[k] = Dij[nCanteraSp_*idxFracOne+k];
            }
        }


        scalarField kSp (diff.kpure(thermo.T()[0], p[0], XY));



        forAll(thermo.composition().species(), k)
        {
            logWriter
                (
                 thermo.composition().species()[k],
                 thermo.T()[0],
                 diff.D(k)[0],
                 Dc[k]
                )
                ;
        }

        logWriter
            (
             "mu",
             thermo.T()[0],
             diff.mu()[0],
             tr_->viscosity()
            )
            ;

        logWriter
            (
             "k",
             thermo.T()[0],
             diff.k()[0],
             tr_->thermalConductivity()
            )
            ;

        forAll(thermo.composition().species(), k)
        {
            XY = 0.0;
            XY[k] = 1.0;
            gas_.setState_TPY(thermo.T()[0], p[0], XY.data());

            logWriter
                (
                 "k_"+thermo.composition().species()[k],
                 thermo.T()[0],
                 kSp[k],
                 tr_->thermalConductivity()
                )
                ;
        }
    }

    Info << logWriter.numErrors() << " / " << logWriter.numTests() << " End" << nl << endl;

    if (logWriter.numErrors() == 0)
    {
        return 0;
    }
    else
    {
        return -1;
    }
}


// ************************************************************************* //