chemkinToFoam.C

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/*---------------------------------------------------------------------------*\
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-------------------------------------------------------------------------------
    Copyright (C) 2011-2017 OpenFOAM Foundation
    Copyright (C) 2021-2024 OpenCFD Ltd.
-------------------------------------------------------------------------------
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
 
Group
    grpSurfaceUtilities
 
Description
    Convert CHEMKINIII thermodynamics and reaction data files into
    OpenFOAM format.
 
\*---------------------------------------------------------------------------*/
 
#include "argList.H"
#include "chemkinReader.H"
#include "OFstream.H"
#include "StringStream.H"
 
using namespace Foam;
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
int main(int argc, char *argv[])
{
    // More precision (for output of JANAF coefficients)
    IOstream::minPrecision(10);
 
    argList::addNote
    (
        "Convert CHEMKINIII thermodynamics and reaction data files into"
        " OpenFOAM format."
    );
 
    argList::noParallel();
    argList::noFunctionObjects();  // Never use function objects
 
    argList::addArgument("CHEMKINFile");
    argList::addArgument("CHEMKINThermodynamicsFile");
    argList::addArgument("CHEMKINTransport");
    argList::addArgument("FOAMChemistryFile");
    argList::addArgument("FOAMThermodynamicsFile");
 
    argList::addBoolOption
    (
        "newFormat",
        "Read Chemkin thermo file in new format"
    );
 
    argList args(argc, argv);
 
    const bool newFormat = args.found("newFormat");
 
    speciesTable species;
 
    chemkinReader cr
    (
        species,
        args.get<fileName>(1),  // chemkin fileName
        args.get<fileName>(3),  // thermo fileName
        args.get<fileName>(2),  // transport fileName
        newFormat
    );
 
    {
        // output: reactions file
        OFstream reactionsFile(args.get<fileName>(4));
 
        reactionsFile.writeEntry("elements", cr.elementNames()) << nl;
        reactionsFile.writeEntry("species", cr.species()) << nl;
 
        cr.reactions().write(reactionsFile);
    }
 
    // Temporary hack to splice the specie composition data into the thermo file
    // pending complete integration into the thermodynamics structure
 
    OCharStream os;
    cr.speciesThermo().write(os);
 
    ISpanStream is(os.view());
    dictionary thermoDict(is);
 
    // Add elements
    for (entry& dEntry : thermoDict)
    {
        const word& speciesName = dEntry.keyword();
        dictionary& speciesDict = dEntry.dict();
 
        dictionary elemDict("elements");
 
        for (const specieElement& elem : cr.specieComposition()[speciesName])
        {
            elemDict.add(elem.name(), elem.nAtoms());
        }
 
        speciesDict.add("elements", elemDict);
    }
 
    // output: thermo file
 
    thermoDict.write(OFstream(args.get<fileName>(5))(), false);
 
 
    Info<< "End\n" << endl;
 
    return 0;
}
 
 
// ************************************************************************* //