chemkinReader Class Reference

Foam::chemkinReader. More...

Inheritance diagram for chemkinReader:

Collaboration diagram for chemkinReader:

Data Structures
struct	specieElement
	species element More...

Public Types
enum	phase { solid, liquid, gas }
Public Types inherited from chemistryReader< gasHThermoPhysics >
typedef gasHThermoPhysics	thermoType
	The type of thermo package the reader was instantiated for. More...

Public Member Functions
	TypeName ("chemkinReader")
	Runtime type information. More...
	chemkinReader (speciesTable &species, const fileName &CHEMKINFileName, const fileName &transportFileName, const fileName &thermoFileName=fileName::null, const bool newFormat=false)
	Construct from CHEMKIN III file name. More...
	chemkinReader (const dictionary &thermoDict, speciesTable &species)
	Construct by getting the CHEMKIN III file name from dictionary. More...
virtual	~chemkinReader ()
	Destructor. More...
const wordList &	elementNames () const
	List of elements. More...
const HashTable< label > &	elementIndices () const
	Element indices. More...
const HashTable< scalar > &	isotopeAtomicWts () const
	Isotope molecular weights. More...
const speciesTable &	species () const
	Table of species. More...
const HashTable< phase > &	speciePhase () const
	Specie phase. More...
const HashPtrTable< gasHThermoPhysics > &	speciesThermo () const
	Table of the thermodynamic data given in the CHEMKIN file. More...
const HashTable< List< specieElement > > &	specieComposition () const
	Table of species composition. More...
const ReactionList< gasHThermoPhysics > &	reactions () const
	List of the reactions. More...
Public Member Functions inherited from chemistryReader< gasHThermoPhysics >
	chemistryReader ()
	Construct null. More...
	TypeName ("chemistryReader")
	Runtime type information. More...
	declareRunTimeSelectionTable (autoPtr, chemistryReader, dictionary,(const dictionary &thermoDict, speciesTable &species),(thermoDict, species))
virtual	~chemistryReader ()
	Destructor. More...
virtual const speciesTable &	species () const=0
	Return access to the list of species. More...
virtual const HashPtrTable< gasHThermoPhysics > &	speciesThermo () const=0
	Return access to the thermo packages. More...
virtual const ReactionList< gasHThermoPhysics > &	reactions () const=0
	Return access to the list of reactions. More...

Private Types
enum	reactionKeyword {   thirdBodyReactionType, unimolecularFallOffReactionType, chemicallyActivatedBimolecularReactionType, TroeReactionType,   SRIReactionType, LandauTellerReactionType, reverseLandauTellerReactionType, JanevReactionType,   powerSeriesReactionRateType, radiationActivatedReactionType, speciesTempReactionType, energyLossReactionType,   plasmaMomentumTransfer, collisionCrossSection, nonEquilibriumReversibleReactionType, duplicateReactionType,   speciesOrderForward, speciesOrderReverse, UnitsOfReaction, end }
	Currently supported reaction types. More...
enum	reactionType { irreversible, reversible, nonEquilibriumReversible, unknownReactionType }
enum	reactionRateType {   Arrhenius, thirdBodyArrhenius, unimolecularFallOff, chemicallyActivatedBimolecular,   LandauTeller, Janev, powerSeries, unknownReactionRateType }
enum	fallOffFunctionType { Lindemann, Troe, SRI, unknownFallOffFunctionType }

Private Member Functions
void	initReactionKeywordTable ()
int	lex ()
	Flex lexer to read the CHEMKIN III file. More...
scalar	stringToScalar (const string &s)
scalar	stringToScalar (const char *cstr)
void	correctElementName (word &elementName)
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)
void	read (const fileName &CHEMKINFileName, const fileName &thermoFileName, const fileName &transportFileName)
	chemkinReader (const chemkinReader &)
	Disallow default bitwise copy construct. More...
void	operator= (const chemkinReader &)
	Disallow default bitwise assignment. More...

Private Attributes
label	lineNo_
HashTable< int >	reactionKeywordTable_
	Table of reaction type keywords. More...
DynamicList< word >	elementNames_
	List of elements. More...
HashTable< label >	elementIndices_
	Element indices. More...
HashTable< scalar >	isotopeAtomicWts_
	Isotope molecular weights. More...
DynamicList< word >	specieNames_
	List of species. More...
HashTable< label >	specieIndices_
	Specie indices. More...
speciesTable &	speciesTable_
	Table of species. More...
HashTable< phase >	speciePhase_
	Specie phase. More...
HashPtrTable< gasHThermoPhysics >	speciesThermo_
	Table of the thermodynamic data given in the CHEMKIN file. More...
HashTable< List< specieElement > >	specieComposition_
	Table of species composition. More...
ReactionList< gasHThermoPhysics >	reactions_
	List of the reactions. More...
dictionary	transportDict_
	Transport properties dictionary. More...
Switch	newFormat_
	Flag to indicate that file is in new format. More...
scalar	imbalanceTol_
	Tolerance for element imbalance in a reaction. More...

Static Private Attributes
static int	yyBufSize
static const char *	reactionTypeNames [4]
static const char *	reactionRateTypeNames [8]
static const char *	fallOffFunctionNames [4]

Additional Inherited Members
Static Public Member Functions inherited from chemistryReader< gasHThermoPhysics >
static autoPtr< chemistryReader >	New (const dictionary &thermoDict, speciesTable &species)
	Select constructed from dictionary. More...

Detailed Description

Foam::chemkinReader.

Source files

• chemkinReader.H
• chemkinReader.C
• chemkinLexer.C

Definition at line 62 of file chemkinReader.H.

Member Enumeration Documentation

phase

enum phase

Enumerator
solid
liquid
gas

Definition at line 72 of file chemkinReader.H.

reactionKeyword

enum reactionKeyword

private

Currently supported reaction types.

Enumerator
thirdBodyReactionType
unimolecularFallOffReactionType
chemicallyActivatedBimolecularReactionType
TroeReactionType
SRIReactionType
LandauTellerReactionType
reverseLandauTellerReactionType
JanevReactionType
powerSeriesReactionRateType
radiationActivatedReactionType
speciesTempReactionType
energyLossReactionType
plasmaMomentumTransfer
collisionCrossSection
nonEquilibriumReversibleReactionType
duplicateReactionType
speciesOrderForward
speciesOrderReverse
UnitsOfReaction
end

Definition at line 118 of file chemkinReader.H.

reactionType

enum reactionType

private

Enumerator
irreversible
reversible
nonEquilibriumReversible
unknownReactionType

Definition at line 142 of file chemkinReader.H.

reactionRateType

enum reactionRateType

private

Enumerator
Arrhenius
thirdBodyArrhenius
unimolecularFallOff
chemicallyActivatedBimolecular
LandauTeller
Janev
powerSeries
unknownReactionRateType

Definition at line 152 of file chemkinReader.H.

fallOffFunctionType

enum fallOffFunctionType

private

Enumerator
Lindemann
Troe
SRI
unknownFallOffFunctionType

Definition at line 166 of file chemkinReader.H.

Constructor & Destructor Documentation

chemkinReader() [1/3]

chemkinReader ( const chemkinReader &  )

private

Disallow default bitwise copy construct.

chemkinReader() [2/3]

chemkinReader	(	speciesTable &	species,
		const fileName &	CHEMKINFileName,
		const fileName &	transportFileName,
		const fileName &	thermoFileName = fileName::null,
		const bool	newFormat = false
	)

Construct from CHEMKIN III file name.

Definition at line 829 of file chemkinReader.C.

References Foam::read().

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chemkinReader() [3/3]

chemkinReader	(	const dictionary &	thermoDict,
		speciesTable &	species
	)

Construct by getting the CHEMKIN III file name from dictionary.

Definition at line 849 of file chemkinReader.C.

References Foam::endl(), string::expand(), dictionary::found(), Foam::Info, fileName::isAbsolute(), dictionary::lookup(), dictionaryName::name(), fileName::null, fileName::path(), and Foam::read().

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~chemkinReader()

virtual ~chemkinReader ( )

inlinevirtual

Destructor.

Definition at line 341 of file chemkinReader.H.

Member Function Documentation

initReactionKeywordTable()

void initReactionKeywordTable ( )

private

Definition at line 83 of file chemkinReader.C.

References chemkinReader::chemicallyActivatedBimolecularReactionType, chemkinReader::collisionCrossSection, chemkinReader::duplicateReactionType, chemkinReader::end, chemkinReader::energyLossReactionType, HashTable::insert(), chemkinReader::JanevReactionType, chemkinReader::LandauTellerReactionType, chemkinReader::nonEquilibriumReversibleReactionType, chemkinReader::plasmaMomentumTransfer, chemkinReader::powerSeriesReactionRateType, chemkinReader::radiationActivatedReactionType, chemkinReader::reactionKeywordTable_, chemkinReader::reverseLandauTellerReactionType, chemkinReader::speciesOrderForward, chemkinReader::speciesOrderReverse, chemkinReader::speciesTempReactionType, chemkinReader::SRIReactionType, chemkinReader::thirdBodyReactionType, chemkinReader::TroeReactionType, chemkinReader::unimolecularFallOffReactionType, and chemkinReader::UnitsOfReaction.

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lex()

int lex ( )

private

Flex lexer to read the CHEMKIN III file.

stringToScalar() [1/2]

scalar stringToScalar ( const string &  s )

inlineprivate

Definition at line 225 of file chemkinReader.H.

References string::replaceAll(), and s().

Referenced by chemkinReader::stringToScalar().

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stringToScalar() [2/2]

scalar stringToScalar ( const char *  cstr )

inlineprivate

Definition at line 234 of file chemkinReader.H.

References chemkinReader::stringToScalar().

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correctElementName()

void correctElementName ( word &  elementName )

inlineprivate

Definition at line 239 of file chemkinReader.H.

molecularWeight()

Foam::scalar molecularWeight ( const List< specieElement > &  specieComposition ) const

private

Definition at line 114 of file chemkinReader.C.

References Foam::atomicWeights, Foam::exit(), Foam::FatalError, FatalErrorInFunction, forAll, HashTable::found(), and Foam::nl.

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finishElements()

void finishElements ( labelList &  currentAtoms )

private

checkCoeffs()

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

private

Definition at line 148 of file chemkinReader.C.

References Foam::exit(), Foam::FatalError, FatalErrorInFunction, Foam::nl, and List::size().

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addReactionType()

void addReactionType ( const reactionType  rType, DynamicList< gasHReaction::specieCoeffs > &  lhs, DynamicList< gasHReaction::specieCoeffs > &  rhs, const ReactionRateType &  rr  )

private

Definition at line 169 of file chemkinReader.C.

References Foam::exit(), Foam::FatalError, FatalErrorInFunction, and DynamicList::shrink().

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addPressureDependentReaction()

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  )

private

Definition at line 240 of file chemkinReader.C.

References Foam::exit(), Foam::FatalError, FatalErrorInFunction, Foam::nl, Foam::constant::thermodynamic::RR, List::setSize(), and List::size().

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addReaction()

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  )

private

Definition at line 412 of file chemkinReader.C.

References DynamicList::clear(), HashTable::clear(), Foam::exit(), Foam::FatalError, FatalErrorInFunction, forAll, Foam::mag(), Foam::nl, Foam::pow(), Foam::constant::thermodynamic::RR, and DynamicList::shrink().

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read()

void read ( const fileName &  CHEMKINFileName, const fileName &  thermoFileName, const fileName &  transportFileName  )

private

Definition at line 775 of file chemkinReader.C.

References Foam::exit(), Foam::FatalError, FatalErrorInFunction, and fileName::null.

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operator=()

void operator= ( const chemkinReader &  )

private

Disallow default bitwise assignment.

TypeName()

TypeName

(

"chemkinReader"

)

Runtime type information.

elementNames()

const wordList& elementNames ( ) const

inline

List of elements.

Definition at line 348 of file chemkinReader.H.

References chemkinReader::elementNames_.

elementIndices()

const HashTable<label>& elementIndices ( ) const

inline

Element indices.

Definition at line 354 of file chemkinReader.H.

References chemkinReader::elementIndices_.

isotopeAtomicWts()

const HashTable<scalar>& isotopeAtomicWts ( ) const

inline

Isotope molecular weights.

Definition at line 360 of file chemkinReader.H.

References chemkinReader::isotopeAtomicWts_.

species()

const speciesTable& species ( ) const

inline

Table of species.

Definition at line 366 of file chemkinReader.H.

References chemkinReader::speciesTable_.

speciePhase()

const HashTable<phase>& speciePhase ( ) const

inline

Specie phase.

Definition at line 372 of file chemkinReader.H.

References chemkinReader::speciePhase_.

speciesThermo()

const HashPtrTable<gasHThermoPhysics>& speciesThermo ( ) const

inline

Table of the thermodynamic data given in the CHEMKIN file.

Definition at line 378 of file chemkinReader.H.

References chemkinReader::speciesThermo_.

specieComposition()

const HashTable<List<specieElement> >& specieComposition ( ) const

inline

Table of species composition.

Definition at line 384 of file chemkinReader.H.

References chemkinReader::specieComposition_.

reactions()

const ReactionList<gasHThermoPhysics>& reactions ( ) const

inline

List of the reactions.

Definition at line 390 of file chemkinReader.H.

References chemkinReader::reactions_.

Field Documentation

yyBufSize

int yyBufSize

staticprivate

Definition at line 111 of file chemkinReader.H.

lineNo_

label lineNo_

private

Definition at line 112 of file chemkinReader.H.

reactionKeywordTable_

HashTable<int> reactionKeywordTable_

private

Table of reaction type keywords.

Definition at line 115 of file chemkinReader.H.

Referenced by chemkinReader::initReactionKeywordTable().

reactionTypeNames

const char * reactionTypeNames

staticprivate

Initial value:

=
{
    "irreversible",
    "reversible",
    "nonEquilibriumReversible",
    "unknownReactionType"
}

Definition at line 150 of file chemkinReader.H.

reactionRateTypeNames

const char * reactionRateTypeNames

staticprivate

Initial value:

=
{
    "Arrhenius",
    "thirdBodyArrhenius",
    "unimolecularFallOff",
    "chemicallyActivatedBimolecular",
    "LandauTeller",
    "Janev",
    "powerSeries",
    "unknownReactionRateType"
}

Definition at line 164 of file chemkinReader.H.

fallOffFunctionNames

const char * fallOffFunctionNames

staticprivate

Initial value:

=
{
    "Lindemann",
    "Troe",
    "SRI",
    "unknownFallOffFunctionType"
}

Definition at line 174 of file chemkinReader.H.

elementNames_

DynamicList<word> elementNames_

private

List of elements.

Definition at line 181 of file chemkinReader.H.

Referenced by chemkinReader::elementNames().

elementIndices_

HashTable<label> elementIndices_

private

Element indices.

Definition at line 184 of file chemkinReader.H.

Referenced by chemkinReader::elementIndices().

isotopeAtomicWts_

HashTable<scalar> isotopeAtomicWts_

private

Isotope molecular weights.

Definition at line 187 of file chemkinReader.H.

Referenced by chemkinReader::isotopeAtomicWts().

specieNames_

DynamicList<word> specieNames_

private

List of species.

Definition at line 190 of file chemkinReader.H.

specieIndices_

HashTable<label> specieIndices_

private

Specie indices.

Definition at line 193 of file chemkinReader.H.

speciesTable_

speciesTable& speciesTable_

private

Table of species.

Definition at line 196 of file chemkinReader.H.

Referenced by chemkinReader::species().

speciePhase_

HashTable<phase> speciePhase_

private

Specie phase.

Definition at line 199 of file chemkinReader.H.

Referenced by chemkinReader::speciePhase().

speciesThermo_

HashPtrTable<gasHThermoPhysics> speciesThermo_

private

Table of the thermodynamic data given in the CHEMKIN file.

Definition at line 202 of file chemkinReader.H.

Referenced by chemkinReader::speciesThermo().

specieComposition_

HashTable<List<specieElement> > specieComposition_

private

Table of species composition.

Definition at line 205 of file chemkinReader.H.

Referenced by chemkinReader::specieComposition().

reactions_

ReactionList<gasHThermoPhysics> reactions_

private

List of the reactions.

Definition at line 208 of file chemkinReader.H.

Referenced by chemkinReader::reactions().

transportDict_

dictionary transportDict_

private

Transport properties dictionary.

Definition at line 211 of file chemkinReader.H.

newFormat_

Switch newFormat_

private

Flag to indicate that file is in new format.

Definition at line 214 of file chemkinReader.H.

imbalanceTol_

scalar imbalanceTol_

private

Tolerance for element imbalance in a reaction.

Definition at line 217 of file chemkinReader.H.

---

The documentation for this class was generated from the following files:

• src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.H
• src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C