chemkinToFoam.C

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/*---------------------------------------------------------------------------*\
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    \\  /    A nd           | Copyright (C) 2011-2023 OpenFOAM Foundation
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-------------------------------------------------------------------------------
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
    chemkinToFoam
 
Description
    Converts CHEMKINIII thermodynamics and reaction data files into
    OpenFOAM format.
 
\*---------------------------------------------------------------------------*/
 
#include "argList.H"
#include "chemkinReader.H"
#include "OFstream.H"
#include "OStringStream.H"
#include "IStringStream.H"
 
using namespace Foam;
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
int main(int argc, char *argv[])
{
    #include "removeCaseOptions.H"
 
    argList::validArgs.append("CHEMKIN file");
    argList::validArgs.append("CHEMKIN thermodynamics file");
    argList::validArgs.append("CHEMKIN transport file");
    argList::validArgs.append("OpenFOAM chemistry file");
    argList::validArgs.append("OpenFOAM thermodynamics file");
 
    argList::addBoolOption
    (
        "newFormat",
        "read Chemkin thermo file in new format"
    );
 
    argList::addOption
    (
        "precision",
        "label",
        "set the write precision"
    );
 
    argList args(argc, argv);
 
    label precision = 10;
    args.optionReadIfPresent("precision", precision);
 
    // Increase the precision of the output for JANAF coefficients
    Ostream::defaultPrecision(precision);
 
    bool newFormat = args.optionFound("newFormat");
 
    chemkinReader cr(args[1], args[3], args[2], newFormat);
 
    dictionary thermoDict;
    thermoDict.add("species", cr.species());
 
    // Add the species thermo formatted entries
    {
        OStringStream os;
        cr.speciesThermo().write(os);
        dictionary speciesThermoDict(IStringStream(os.str())());
        thermoDict.merge(speciesThermoDict);
    }
 
    // Temporary hack to splice the specie composition data into the thermo file
    // pending complete integration into the thermodynamics structure
 
    // Add elements
    forAllConstIter
    (
        HashPtrTable<chemkinReader::thermoPhysics>,
        cr.speciesThermo(),
        iter
    )
    {
        const word specieName(iter.key());
 
        dictionary elementsDict("elements");
        forAll(cr.specieComposition()[specieName], ei)
        {
            elementsDict.add
            (
                cr.specieComposition()[specieName][ei].name(),
                cr.specieComposition()[specieName][ei].nAtoms()
            );
        }
 
        thermoDict.subDict(specieName).add("elements", elementsDict);
    }
 
    thermoDict.write(OFstream(args[5])(), false);
    cr.reactions().write(OFstream(args[4])());
 
    Info<< "End\n" << endl;
 
    return 0;
}
 
 
// ************************************************************************* //