chemkinReader.H

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/*---------------------------------------------------------------------------*\
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    Copyright (C) 2011-2016 OpenFOAM Foundation
    Copyright (C) 2021 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/>.
 
Class
    Foam::chemkinReader
 
Group
    grpReactionThermophysicalChemistryReaders
 
Description
    Foam::chemkinReader
 
SourceFiles
    chemkinReader.C
    chemkinLexer.C
 
\*---------------------------------------------------------------------------*/
 
#ifndef chemkinReader_H
#define chemkinReader_H
 
#include "chemistryReader.H"
#include "fileName.H"
#include "typeInfo.H"
#include "DynamicList.H"
#include "labelList.H"
#include "speciesTable.H"
#include "atomicWeights.H"
#include "reactionTypes.H"
 
#include <FlexLexer.h>
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
namespace Foam
{
 
/*---------------------------------------------------------------------------*\
                       Class chemkinReader Declaration
\*---------------------------------------------------------------------------*/
 
class chemkinReader
:
    public chemistryReader<gasHThermoPhysics>,
    public yyFlexLexer
{
public:
 
    // Public Data Types
 
        enum phase
        {
            solid,
            liquid,
            gas
        };
 
 
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
        ReactionTable<gasHThermoPhysics> speciesThermo_;
 
        //- Table of species composition
        speciesCompositionTable speciesComposition_;
 
        //- List of the reactions
        ReactionList<gasHThermoPhysics> reactions_;
 
        //- Transport properties dictionary
        dictionary transportDict_;
 
        //- Flag to indicate that file is in new format
        bool 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* reationRateName,
            const label nCoeffs
        ) const;
 
        template<class ReactionRateType>
        void addReactionType
        (
            const reactionType rType,
            DynamicList<gasHReaction::specieCoeffs>& lhs,
            DynamicList<gasHReaction::specieCoeffs>& rhs,
            const ReactionRateType& rr
        );
 
        template<template<class, class> class PressureDependencyType>
        void addPressureDependentReaction
        (
            const reactionType rType,
            const fallOffFunctionType fofType,
            DynamicList<gasHReaction::specieCoeffs>& lhs,
            DynamicList<gasHReaction::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<gasHReaction::specieCoeffs>& lhs,
            DynamicList<gasHReaction::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
        );
 
        //- No copy construct
        chemkinReader(const chemkinReader&) = delete;
 
        //- No copy assignment
        void operator=(const chemkinReader&) = delete;
 
 
public:
 
    //- Runtime type information
    TypeName("chemkinReader");
 
 
    // 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() = default;
 
 
    // 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 ReactionTable<gasHThermoPhysics>& speciesThermo() const
        {
            return speciesThermo_;
        }
 
        //- List of the reactions
        const ReactionList<gasHThermoPhysics>& reactions() const
        {
            return reactions_;
        }
};
 
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
} // End namespace Foam
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
#endif
 
// ************************************************************************* //