chemkinReader.H

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/*---------------------------------------------------------------------------*\
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    \\  /    A nd           | Copyright (C) 1991-2010 OpenCFD Ltd.
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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.

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    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/>.

Class
    Foam::chemkinReader

Description
    Foam::chemkinReader

SourceFiles
    chemkinReader.C
    chemkinLexer.C

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

#ifndef chemkinReader_H
#define chemkinReader_H

#include <reactionThermophysicalModels/chemistryReader.H>
#include <OpenFOAM/fileName.H>
#include <OpenFOAM/typeInfo.H>
#include <OpenFOAM/HashPtrTable.H>
#include <OpenFOAM/SLPtrList.H>
#include <OpenFOAM/DynamicList.H>
#include <OpenFOAM/labelList.H>
#include <specie/speciesTable.H>
#include <specie/atomicWeights.H>

#include <specie/reactionTypes.H>

#include <FlexLexer.h>

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

namespace Foam
{

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

class chemkinReader
:
    public chemistryReader<gasThermoPhysics>,
    public yyFlexLexer
{

public:

    // Public data types

        enum phase
        {
            solid,
            liquid,
            gas
        };

        //- species element
        struct specieElement
        {
            word elementName;
            label nAtoms;

            bool operator==(const specieElement& se) const
            {
                return
                (
                    nAtoms == se.nAtoms
                 && elementName == se.elementName
                );
            }

            bool operator!=(const specieElement& se) const
            {
                return !operator==(se);
            }

            friend Ostream& operator<<(Ostream& os, const specieElement& se)
            {
                os  << se.nAtoms << token::SPACE << se.elementName;
                return os;
            }
        };


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<gasThermoPhysics> speciesThermo_;

        //- Table of species composition
        HashTable<List<specieElement> > specieComposition_;

        //- List of the reactions
        SLPtrList<gasReaction> reactions_;


    // 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* reationRateName,
            const label nCoeffs
        ) const;

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

        template<template<class, class> class PressureDependencyType>
        void addPressureDependentReaction
        (
            const reactionType rType,
            const fallOffFunctionType fofType,
            DynamicList<gasReaction::specieCoeffs>& lhs,
            DynamicList<gasReaction::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<gasReaction::specieCoeffs>& lhs,
            DynamicList<gasReaction::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
        );


        //- Disallow default bitwise copy construct
        chemkinReader(const chemkinReader&);

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


public:

    //- Runtime type information
    TypeName("chemkinReader");


    // Constructors

        //- Construct from CHEMKIN III file name
        chemkinReader
        (
            const fileName& chemkinFile,
            const fileName& thermoFileName = fileName::null
        );

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


    // 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_;
        }

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

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

        //- Table of species composition
        const HashTable<List<specieElement> >& specieComposition() const
        {
            return specieComposition_;
        }

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


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

} // End namespace Foam

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

#endif

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