Intermediate class which stores data about a reaction and its rate parameterization before adding the reaction to a Kinetics object. More...

#include <ReactionData.h>

Public Member Functions
double	efficiency (size_t k) const
	Get the actual third-body efficiency for species k More...

Public Attributes
int	reactionType
	Type of the reaction. More...

bool	validate
	Perform validation of the rate coefficient data. More...

int	number
	Index of this reaction within the mechanism. More...

int	rxn_number

std::vector< size_t >	reactants
	Indices of reactant species. More...

std::vector< size_t >	products
	Indices of product species. More...

vector_fp	rorder
	Reaction order with respect to each reactant species, in the order given by reactants. More...

vector_fp	porder
	Reaction order of the reverse reaction with respect to each product species, in the order given by products. More...

vector_fp	rstoich
	Reactant stoichiometric coefficients, in the order given by reactants. More...

vector_fp	pstoich
	Product stoichiometric coefficients, in the order given by products. More...

std::vector< grouplist_t >	rgroups
	Optional data used in reaction path diagrams. More...

std::vector< grouplist_t >	pgroups
	Optional data used in reaction path diagrams. More...

std::map< size_t, doublereal >	thirdBodyEfficiencies
	Map of species index to third body efficiency. More...

std::map< int, doublereal >	net_stoich
	Net stoichiometric coefficients for participating species. More...

bool	reversible
	True if the current reaction is reversible. False otherwise. More...

bool	duplicate
	True if the current reaction is marked as duplicate. More...

int	rateCoeffType
	Type of the rate coefficient for the forward rate constant. More...

vector_fp	rateCoeffParameters
	Vector of rate coefficient parameters. More...

vector_fp	auxRateCoeffParameters
	Vector of auxiliary rate coefficient parameters. More...

int	falloffType
	Type of falloff parameterization to use. More...

vector_fp	falloffParameters
	Values used in the falloff parameterization. More...

int	error

std::string	equation
	The reaction equation. Used only for display purposes. More...

doublereal	default_3b_eff
	The default third body efficiency for species not listed in thirdBodyEfficiencies. More...

vector_fp	cov
	Adjustments to the Arrhenius rate expression dependent on surface species coverages. More...

bool	global
	True for "global" reactions which do not follow elementary mass action kinetics, i.e. More...

bool	isReversibleWithFrac
	Some reactions can be elementary reactions but have fractional stoichiometries with respect to some products and reactants. More...

doublereal	beta
	for electrochemical reactions More...

std::multimap< double, vector_fp >	plogParameters
	Arrhenius parameters for P-log reactions. More...

double	chebTmin
	Minimum temperature for Chebyshev fit. More...

double	chebTmax
	Maximum temperature for Chebyshev fit. More...

double	chebPmin
	Minimum pressure for Chebyshev fit. More...

double	chebPmax
	Maximum pressure for Chebyshev fit. More...

size_t	chebDegreeT
	Degree of Chebyshev fit in T. More...

size_t	chebDegreeP
	Degree of Chebyshev fit in P. More...

vector_fp	chebCoeffs
	Chebyshev coefficients. length chebDegreeT * chebDegreeP. More...

Detailed Description

Intermediate class which stores data about a reaction and its rate parameterization before adding the reaction to a Kinetics object.

Definition at line 16 of file ReactionData.h.

Member Function Documentation

double efficiency ( size_t k ) const

inline

Get the actual third-body efficiency for species k

Definition at line 152 of file ReactionData.h.

References ReactionData::default_3b_eff, and ReactionData::thirdBodyEfficiencies.

Referenced by rxninfo::installReaction().

Member Data Documentation

int reactionType

Type of the reaction.

The valid types are listed in the file, reaction_defs.h, with constants ending in RXN.

Definition at line 39 of file ReactionData.h.

Referenced by GasKinetics::addReaction(), AqueousKinetics::addReaction(), Cantera::getRateCoefficient(), and rxninfo::installReaction().

bool validate

Perform validation of the rate coefficient data.

Definition at line 41 of file ReactionData.h.

Referenced by rxninfo::installReaction().

int number

Index of this reaction within the mechanism.

Definition at line 42 of file ReactionData.h.

Referenced by Cantera::getEfficiencies(), Cantera::getRateCoefficient(), and rxninfo::installReaction().

int rxn_number

Deprecated:: duplicate of number

Definition at line 43 of file ReactionData.h.

Referenced by rxninfo::installReaction().

std::vector<size_t> reactants

Indices of reactant species.

Definition at line 44 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), Cantera::checkRxnElementBalance(), Cantera::getStick(), and rxninfo::installReaction().

std::vector<size_t> products

Indices of product species.

Definition at line 45 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), Cantera::checkRxnElementBalance(), and rxninfo::installReaction().

vector_fp rorder

Reaction order with respect to each reactant species, in the order given by reactants.

Usually the same as the stoichiometric coefficients.

Definition at line 50 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), Cantera::getStick(), and rxninfo::installReaction().

vector_fp porder

Reaction order of the reverse reaction with respect to each product species, in the order given by products.

Usually the same as the stoichiometric coefficients.

Definition at line 55 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), and rxninfo::installReaction().

vector_fp rstoich

Reactant stoichiometric coefficients, in the order given by reactants.

Definition at line 59 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), Cantera::checkRxnElementBalance(), and rxninfo::installReaction().

vector_fp pstoich

Product stoichiometric coefficients, in the order given by products.

Definition at line 62 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), Cantera::checkRxnElementBalance(), and rxninfo::installReaction().

std::vector<grouplist_t> rgroups

Optional data used in reaction path diagrams.

Definition at line 64 of file ReactionData.h.

Referenced by GasKinetics::addReaction(), and AqueousKinetics::addReaction().

std::vector<grouplist_t> pgroups

Optional data used in reaction path diagrams.

Definition at line 65 of file ReactionData.h.

Referenced by GasKinetics::addReaction(), and AqueousKinetics::addReaction().

std::map<size_t, doublereal> thirdBodyEfficiencies

Map of species index to third body efficiency.

Definition at line 68 of file ReactionData.h.

Referenced by ReactionData::efficiency(), and Cantera::getEfficiencies().

std::map<int, doublereal> net_stoich

Net stoichiometric coefficients for participating species.

Used for duplicate reaction detection. Key is -1-k for reactants, 1+k for products.

Definition at line 73 of file ReactionData.h.

Referenced by rxninfo::installReaction().

bool reversible

True if the current reaction is reversible. False otherwise.

Definition at line 76 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), and rxninfo::installReaction().

bool duplicate

True if the current reaction is marked as duplicate.

Definition at line 79 of file ReactionData.h.

Referenced by rxninfo::installReaction().

int rateCoeffType

Type of the rate coefficient for the forward rate constant.

The valid types are listed in the file, reaction_defs.h and they all end in RATECOEFF_TYPE

Definition at line 86 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient(), and Rate1< Cantera::SurfaceArrhenius >::install().

vector_fp rateCoeffParameters

Vector of rate coefficient parameters.

For elementary reactions, these are the pre- exponential factor, temperature exponent, and activation energy in the Arrhenius expression.

Definition at line 91 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient().

vector_fp auxRateCoeffParameters

Vector of auxiliary rate coefficient parameters.

This is used for the alternate Arrhenius parameters used in falloff and chemically activated reactions.

Definition at line 96 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient().

int falloffType

Type of falloff parameterization to use.

Values are defined in reaction_defs.h, with names ending in FALLOFF.

Definition at line 100 of file ReactionData.h.

Referenced by Cantera::getFalloff(), and rxninfo::installReaction().

vector_fp falloffParameters

Values used in the falloff parameterization.

Meaning of each parameter depends on falloffType.

Definition at line 104 of file ReactionData.h.

Referenced by Cantera::getFalloff().

int error

Deprecated:: unused

Definition at line 106 of file ReactionData.h.

std::string equation

The reaction equation. Used only for display purposes.

Definition at line 109 of file ReactionData.h.

Referenced by GasKinetics::addReaction(), AqueousKinetics::addReaction(), InterfaceKinetics::addReaction(), Cantera::checkRxnElementBalance(), and rxninfo::installReaction().

doublereal default_3b_eff

The default third body efficiency for species not listed in thirdBodyEfficiencies.

Definition at line 113 of file ReactionData.h.

Referenced by ReactionData::efficiency(), and Cantera::getEfficiencies().

vector_fp cov

Adjustments to the Arrhenius rate expression dependent on surface species coverages.

Contains 4 elements for each coverage dependency: the species index, and the three coverage parameters (a, E, m). See SurfaceArrhenius for details on the parameterization.

Definition at line 119 of file ReactionData.h.

bool global

True for "global" reactions which do not follow elementary mass action kinetics, i.e.

reactions for which the reaction order is not given by the stoichiometric coefficients.

Definition at line 124 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), and rxninfo::installReaction().

bool isReversibleWithFrac

Some reactions can be elementary reactions but have fractional stoichiometries with respect to some products and reactants.

An example of these are solid reactions involving phase transformations. Species with fractional stoichiometries must be from single-species phases with unity activities.

Definition at line 131 of file ReactionData.h.

Referenced by ReactionStoichMgr::add(), and rxninfo::installReaction().

doublereal beta

for electrochemical reactions

Definition at line 133 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient().

std::multimap<double, vector_fp> plogParameters

Arrhenius parameters for P-log reactions.

The keys are the pressures corresponding to each Arrhenius expression. Multiple sets of Arrhenius parameters may be specified at a given pressure.

Definition at line 139 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient().

double chebTmin