chemkinReader.H

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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
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    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/>.

Class
    Foam::chemkinReader

Description
    Foam::chemkinReader

SourceFiles
    chemkinReader.C
    chemkinLexer.C

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

#ifndef chemkinReader_H
#define chemkinReader_H

#include "fileName.H"
#include "typeInfo.H"
#include "Switch.H"
#include "HashPtrTable.H"
#include "ReactionList.H"
#include "DynamicList.H"
#include "labelList.H"
#include "speciesTable.H"
#include "specieElement.H"
#include "atomicWeights.H"

#include "specie.H"
#include "perfectGas.H"
#include "janafThermo.H"
#include "sensibleEnthalpy.H"
#include "sutherlandTransport.H"
#include "thermo.H"

#include <FlexLexer.h>

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

namespace Foam
{



typedef HashTable<List<specieElement>> speciesCompositionTable;

/*---------------------------------------------------------------------------*\
                        Class chemkinReader Declaration
\*---------------------------------------------------------------------------*/

class chemkinReader
:
    public yyFlexLexer
{

public:

    // Public data types

        enum phase
        {
            solid,
            liquid,
            gas
        };

    // Public typedefs

        typedef
            sutherlandTransport
            <
                species::thermo
                <
                    janafThermo
                    <
                        perfectGas<specie>
                    >,
                    sensibleEnthalpy
                >
            > thermoPhysics;


private:

    // Private Data

        static int yyBufSize;
        label lineNo_;

        //- Table of reaction type keywords
        HashTable<int> reactionKeywordTable_;

        //- Currently supported reaction types
        enum reactionKeyword
        {
            thirdBodyReactionType,
            unimolecularFallOffReactionType,
            chemicallyActivatedBimolecularReactionType,
            TroeReactionType,
            SRIReactionType,
            LandauTellerReactionType,
            reverseLandauTellerReactionType,
            JanevReactionType,
            powerSeriesReactionRateType,
            radiationActivatedReactionType,
            speciesTempReactionType,
            energyLossReactionType,
            plasmaMomentumTransfer,
            collisionCrossSection,
            nonEquilibriumReversibleReactionType,
            duplicateReactionType,
            speciesOrderForward,
            speciesOrderReverse,
            UnitsOfReaction,
            end
        };

        enum reactionType
        {
            irreversible,
            reversible,
            nonEquilibriumReversible,
            unknownReactionType
        };

        static const char* reactionTypeNames[4];

        enum reactionRateType
        {
            Arrhenius,
            thirdBodyArrhenius,
            unimolecularFallOff,
            chemicallyActivatedBimolecular,
            LandauTeller,
            Janev,
            powerSeries,
            unknownReactionRateType
        };

        static const char* reactionRateTypeNames[8];

        enum fallOffFunctionType
        {
            Lindemann,
            Troe,
            SRI,
            unknownFallOffFunctionType
        };

        static const char* fallOffFunctionNames[4];


        void initReactionKeywordTable();


        //- List of elements
        DynamicList<word> elementNames_;

        //- Element indices
        HashTable<label> elementIndices_;

        //- Isotope molecular weights
        HashTable<scalar> isotopeAtomicWts_;

        //- List of species
        DynamicList<word> specieNames_;

        //- Specie indices
        HashTable<label> specieIndices_;

        //- Table of species
        speciesTable& speciesTable_;

        //- Specie phase
        HashTable<phase> speciePhase_;

        //- Table of the thermodynamic data given in the CHEMKIN file
        HashPtrTable<thermoPhysics> speciesThermo_;

        //- Table of species composition
        speciesCompositionTable speciesComposition_;

        //- List of the reactions
        ReactionList<thermoPhysics> reactions_;

        //- Transport properties dictionary
        dictionary transportDict_;

        //- Flag to indicate that file is in new format
        Switch newFormat_;

        //- Tolerance for element imbalance in a reaction
        scalar imbalanceTol_;


    // Private Member Functions

        //- Flex lexer to read the CHEMKIN III file
        int lex();

        inline scalar stringToScalar(const string& s)
        {
            string& str = const_cast<string&>(s);
            str.replaceAll(" ", "");
            str.replaceAll("D", "e");
            str.replaceAll("d", "e");
            return atof(str.c_str());
        }

        inline scalar stringToScalar(const char* cstr)
        {
            return stringToScalar(string(cstr));
        }

        inline void correctElementName(word& elementName)
        {
            if (elementName.size() == 2)
            {
                elementName[1] = tolower(elementName[1]);
            }
            else if (elementName[0] == 'E')
            {
                elementName = 'e';
            }
        }

        scalar molecularWeight
        (
            const List<specieElement>& specieComposition
        ) const;

        void finishElements(labelList& currentAtoms);

        void checkCoeffs
        (
            const scalarList& reactionCoeffs,
            const char* reactionRateName,
            const label nCoeffs
        ) const;

        template<class ReactionRateType>
        void addReactionType
        (
            const reactionType rType,
            DynamicList<specieCoeffs>& lhs,
            DynamicList<specieCoeffs>& rhs,
            const ReactionRateType& rr
        );

        template<template<class, class> class PressureDependencyType>
        void addPressureDependentReaction
        (
            const reactionType rType,
            const fallOffFunctionType fofType,
            DynamicList<specieCoeffs>& lhs,
            DynamicList<specieCoeffs>& rhs,
            const scalarList& thirdBodyEfficiencies,
            const scalarList& k0Coeffs,
            const scalarList& kInfCoeffs,
            const HashTable<scalarList>& reactionCoeffsTable,
            const scalar Afactor0,
            const scalar AfactorInf,
            const scalar RR
        );

        void addReaction
        (
            DynamicList<specieCoeffs>& lhs,
            DynamicList<specieCoeffs>& rhs,
            const scalarList& thirdBodyEfficiencies,
            const reactionType rType,
            const reactionRateType rrType,
            const fallOffFunctionType fofType,
            const scalarList& ArrheniusReactionCoeffs,
            HashTable<scalarList>& reactionCoeffsTable,
            const scalar RR
        );

        // Read the CHEMKIN files
        void read
        (
            const fileName& CHEMKINFileName,
            const fileName& thermoFileName,
            const fileName& transportFileName
        );

        //- Disallow default bitwise copy construction
        chemkinReader(const chemkinReader&) = delete;

        //- Disallow default bitwise assignment
        void operator=(const chemkinReader&) = delete;


public:

    // Constructors

        //- Construct from CHEMKIN III file name
        chemkinReader
        (
            speciesTable& species,
            const fileName& CHEMKINFileName,
            const fileName& transportFileName,
            const fileName& thermoFileName = fileName::null,
            const bool newFormat = false
        );

        //- Construct by getting the CHEMKIN III file name from dictionary
        chemkinReader(const dictionary& thermoDict, speciesTable& species);


    //- Destructor
    virtual ~chemkinReader()
    {}


    // Member Functions

        //- List of elements
        const wordList& elementNames() const
        {
            return elementNames_;
        }

        //- Element indices
        const HashTable<label>& elementIndices() const
        {
            return elementIndices_;
        }

        //- Isotope molecular weights
        const HashTable<scalar>& isotopeAtomicWts() const
        {
            return isotopeAtomicWts_;
        }

        //- Table of species
        const speciesTable& species() const
        {
            return speciesTable_;
        }

        //- Table of species composition
        const speciesCompositionTable& specieComposition() const
        {
            return speciesComposition_;
        }

        //- Specie phase
        const HashTable<phase>& speciePhase() const
        {
            return speciePhase_;
        }

        //- Table of the thermodynamic data given in the CHEMKIN file
        const HashPtrTable<thermoPhysics>& speciesThermo() const
        {
            return speciesThermo_;
        }

        //- List of the reactions
        const ReactionList<thermoPhysics>& reactions() const
        {
            return reactions_;
        }
};


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

} // End namespace Foam

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

#endif

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