A class for reactions. More...

#include <Reaction.h>

Collaboration diagram for Reaction:

Public Types
typedef vector_fp	auxdata
	a list of auxiliary data values

Public Member Functions
	Reaction ()
	Construct an empty Reaction object.

	Reaction (const Reaction &r)
	Copy constructor.

virtual	~Reaction ()
	Destructor.

Reaction &	operator= (const Reaction &r)

double	stoichCoefficient (const std::string &s) const
	stoichiometric coefficient of species s in the reaction.

bool	operator== (const Reaction &r) const
	used to find undeclared duplicate reactions.

void	write (std::ostream &s) const

Public Attributes
int	type
	Reaction type.

bool	isFalloffRxn
	True if reaction is a falloff reaction.

bool	isChemActRxn
	True if reaction is a chemical activation reaction.

bool	isThreeBodyRxn
	True if reaction is a three-body reaction.

bool	isReversible
	True if reaction is reversible.

bool	isDuplicate
	True if reaction is declared to be a duplicate;.

int	duplicate
	reaction number this one is a duplicate to (declared or not).

std::string	thirdBody
	For pressure-dependent reactions (including three-body ones) this string contains either "M" if all species may act as third body collision partners, or a species name if only one species does.

int	number
	Reaction number.

std::vector< RxnSpecies >	reactants
	list of species that participate as reactants, and their stoichiometric coefficients

std::map< std::string, double >	fwdOrder

std::vector< RxnSpecies >	products
	list of species that participate as products, and their stoichiometric coefficients

std::map< std::string, double >	e3b
	map from species names to enhanced third-body collision efficiencies

RateCoeff	kf
	Forward rate coefficient.

RateCoeff	kf_aux
	For pressure-dependent reactions, the rate coefficient for the opposite pressure limit as kf (.

RateCoeff	krev
	Reverse rate coefficient. Empty unless REV auxiliary data given.

int	falloffType

vector_fp	falloffParameters

std::map< std::string, auxdata >	otherAuxData
	auxiliary data not handled elsewhere.

std::vector< std::string >	lines
	input file lines

std::vector< std::string >	comment
	comments

Detailed Description

A class for reactions.

Definition at line 120 of file Reaction.h.

Member Typedef Documentation

typedef vector_fp auxdata

a list of auxiliary data values

Definition at line 125 of file Reaction.h.

Constructor & Destructor Documentation

Reaction ( )

inline

Construct an empty Reaction object.

Definition at line 128 of file Reaction.h.

Reaction ( const Reaction & r )

inline

Copy constructor.

Definition at line 140 of file Reaction.h.

virtual ~Reaction ( )

inlinevirtual

Destructor.

Definition at line 162 of file Reaction.h.

Member Function Documentation

double stoichCoefficient ( const std::string & s ) const

stoichiometric coefficient of species s in the reaction.

Negative for reactants, positive for products, and zero if the species does not participate in the reaction.

Definition at line 116 of file Reaction.cpp.

bool operator== ( const Reaction & r ) const

used to find undeclared duplicate reactions.

Todo:: could be made faster

Definition at line 136 of file Reaction.cpp.

References ckr::getMapValues(), Reaction::products, Reaction::reactants, and Reaction::thirdBody.

Member Data Documentation

int type

Reaction type.

Definition at line 166 of file Reaction.h.

Referenced by CKParser::readReactionSection().

bool isFalloffRxn

True if reaction is a falloff reaction.

Definition at line 168 of file Reaction.h.

Referenced by ckr::reactionEquation(), CKParser::readReactionSection(), and CKReader::writeReactions().

bool isChemActRxn

True if reaction is a chemical activation reaction.

Definition at line 169 of file Reaction.h.

bool isThreeBodyRxn

True if reaction is a three-body reaction.

Definition at line 170 of file Reaction.h.

Referenced by ckr::reactionEquation(), and CKParser::readReactionSection().

bool isReversible

True if reaction is reversible.

Definition at line 171 of file Reaction.h.

Referenced by ckr::reactionEquation(), CKParser::readReactionSection(), and CKReader::writeReactions().

bool isDuplicate

True if reaction is declared to be a duplicate;.

Definition at line 172 of file Reaction.h.

Referenced by CKParser::readReactionSection(), CKReader::validateReactions(), and CKReader::writeReactions().

int duplicate

reaction number this one is a duplicate to (declared or not).

If the reaction is not a duplicate, the value is zero.

Definition at line 178 of file Reaction.h.

Referenced by CKReader::validateReactions(), and CKReader::writeReactions().

std::string thirdBody

For pressure-dependent reactions (including three-body ones) this string contains either "M" if all species may act as third body collision partners, or a species name if only one species does.

Definition at line 186 of file Reaction.h.

Referenced by Reaction::operator==(), ckr::reactionEquation(), and CKParser::readReactionSection().

int number

Reaction number.

Definition at line 189 of file Reaction.h.

Referenced by CKParser::readReactionSection(), and CKReader::writeReactions().

std::vector<RxnSpecies> reactants

list of species that participate as reactants, and their stoichiometric coefficients

Definition at line 195 of file Reaction.h.

Referenced by Reaction::operator==(), ckr::reactionEquation(), and CKParser::readReactionSection().

std::vector<RxnSpecies> products

list of species that participate as products, and their stoichiometric coefficients