foamChemistryReader.C

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    Copyright (C) 2019-2021 OpenCFD Ltd.
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License
    This file is part of OpenFOAM.

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    FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
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#include "foamChemistryReader.H"
#include "IFstream.H"
#include "addToRunTimeSelectionTable.H"

// * * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * //

template<class ThermoType>
Foam::speciesTable& Foam::foamChemistryReader<ThermoType>::setSpecies
(
    const dictionary& dict,
    speciesTable& species
)
{
    wordList s(dict.get<wordList>("species"));
    species.transfer(s);
    return species;
}


template<class ThermoType>
void Foam::foamChemistryReader<ThermoType>::readSpeciesComposition()
{
    wordList elems;

    if (!chemDict_.readIfPresent("elements", elems))
    {
        Info<< "    elements not defined in " << chemDict_.name() << endl;
        return;
    }

    DynamicList<word> elementNames_;
    HashTable<label> elementIndices_;

    for (const word& elemName : elems)
    {
        if (elementIndices_.insert(elemName, elementNames_.size()))
        {
            elementNames_.append(elemName);
        }
        else
        {
            IOWarningInFunction(chemDict_)
                << "element " << elemName << " already in table." << endl;
        }
    }

    // Loop through all species in thermoDict to retrieve species composition
    for (const word& specieName : speciesTable_)
    {
        const dictionary* elemsDict =
            thermoDict_.subDict(specieName).findDict("elements");

        if (!elemsDict)
        {
            FatalIOErrorInFunction(thermoDict_)
                << "Specie " << specieName
                << " does not contain \"elements\" description."
                << exit(FatalIOError);
        }

        wordList elemNames(elemsDict->toc());
        List<specieElement> currentComposition(elemNames.size());

        forAll(elemNames, eni)
        {
            currentComposition[eni].name() = elemNames[eni];

            currentComposition[eni].nAtoms() =
                elemsDict->getOrDefault<label>
                (
                    elemNames[eni],
                    0
                );
        }

        // Add current specie composition to the hash table
        // - overwrite existing
        speciesComposition_.erase(specieName);
        speciesComposition_.set(specieName, currentComposition);
    }
}


// * * * * * * * * * * * * * * * * Constructor * * * * * * * * * * * * * * * //

template<class ThermoType>
Foam::foamChemistryReader<ThermoType>::foamChemistryReader
(
    const fileName& reactionsFileName,
    speciesTable& species,
    const fileName& thermoFileName
)
:
    chemistryReader<ThermoType>(),
    chemDict_
    (
        IFstream
        (
            fileName(reactionsFileName).expand()
        )()
    ),
    thermoDict_
    (
        IFstream
        (
            fileName(thermoFileName).expand()
        )()
    ),
    speciesTable_(setSpecies(chemDict_, species)),
    speciesThermo_(thermoDict_),
    reactions_(speciesTable_, speciesThermo_, chemDict_)
{
    readSpeciesComposition();
}


template<class ThermoType>
Foam::foamChemistryReader<ThermoType>::foamChemistryReader
(
    const dictionary& thermoDict,
    speciesTable& species
)
:
    chemistryReader<ThermoType>(),
    chemDict_
    (
        IFstream
        (
            thermoDict.get<fileName>("foamChemistryFile").expand()
        )()
    ),
    thermoDict_
    (
        IFstream
        (
            thermoDict.get<fileName>("foamChemistryThermoFile").expand()
        )()
    ),
    speciesTable_(setSpecies(chemDict_, species)),
    speciesThermo_(thermoDict_),
    reactions_(speciesTable_, speciesThermo_, chemDict_)
{
    readSpeciesComposition();
}


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