Cantera  2.2.1
ReactionData Class Reference

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 forwardFullOrder_
Reaction order for the forward direction of the reaction. 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_trgroups
Optional data used in reaction path diagrams. More...

std::vector< grouplist_tpgroups
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...

doublereal filmResistivity
Film Resistivity value. More...

doublereal equilibriumConstantPower
Power of the equilibrium constant within the Affinity representation. More...

doublereal affinityPower
Power of the "One minus Affinity" term within the Affinity representation. 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...

std::string reactantString
The reactants half of the reaction equation, used for display purposes. More...

std::string productString
The products half of the reaction equation, used 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
Forward value of the apparent Electrochemical transfer coefficient. More...

std::multimap< double, vector_fpplogParameters
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.

All data in this class is public.

Deprecated:
Use class Reaction and its children. To be removed after Cantera 2.2.

Definition at line 22 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 220 of file ReactionData.h.

## 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 58 of file ReactionData.h.

 bool validate

Perform validation of the rate coefficient data.

Definition at line 60 of file ReactionData.h.

Referenced by Plog::Plog().

 int number

Index of this reaction within the mechanism.

Definition at line 61 of file ReactionData.h.

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

 int rxn_number
Deprecated:
duplicate of number

Definition at line 62 of file ReactionData.h.

 std::vector reactants

Indices of reactant species.

Definition at line 63 of file ReactionData.h.

 std::vector products

Indices of product species.

Definition at line 64 of file ReactionData.h.

 vector_fp rorder

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

Usually the same as the stoichiometric coefficients.

Length is equal to the number of reactants defined in the reaction The order of species is given by the reactants vectors.

Definition at line 72 of file ReactionData.h.

 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.

Length is equal to the number of products defined in the reaction. The order of species is given by the products vectors.

Definition at line 80 of file ReactionData.h.

 vector_fp forwardFullOrder_

Reaction order for the forward direction of the reaction.

Length is equal to the number of kinetic species defined in the kinetics object The order of species is given by kinetics species vector.

Definition at line 87 of file ReactionData.h.

 vector_fp rstoich

Reactant stoichiometric coefficients, in the order given by reactants.

Length is equal to the number of products defined in the reaction. The order of species is given by the products vectors.

Definition at line 94 of file ReactionData.h.

 vector_fp pstoich

Product stoichiometric coefficients, in the order given by products.

Length is equal to the number of products defined in the reaction. The order of species is given by the products vectors.

Definition at line 101 of file ReactionData.h.

 std::vector rgroups

Optional data used in reaction path diagrams.

Definition at line 103 of file ReactionData.h.

 std::vector pgroups

Optional data used in reaction path diagrams.

Definition at line 104 of file ReactionData.h.

 std::map thirdBodyEfficiencies

Map of species index to third body efficiency.

Definition at line 107 of file ReactionData.h.

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

 std::map 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 112 of file ReactionData.h.

 doublereal filmResistivity

Film Resistivity value.

Only valid for Butler-Volmer formulations. Units are in ohms m2. default = 0.0 ohms m2

Definition at line 120 of file ReactionData.h.

 doublereal equilibriumConstantPower

Power of the equilibrium constant within the Affinity representation.

Only valid for Affinity representation. default = 1.0

Definition at line 127 of file ReactionData.h.

 doublereal affinityPower

Power of the "One minus Affinity" term within the Affinity representation.

Only value for Affinity representation default = 1.0

Definition at line 134 of file ReactionData.h.

 bool reversible

True if the current reaction is reversible. False otherwise.

Definition at line 137 of file ReactionData.h.

 bool duplicate

True if the current reaction is marked as duplicate.

Definition at line 140 of file ReactionData.h.

 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 147 of file ReactionData.h.

 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 152 of file ReactionData.h.

 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 157 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 161 of file ReactionData.h.

Referenced by Cantera::getFalloff().

 vector_fp falloffParameters

Values used in the falloff parameterization.

Meaning of each parameter depends on falloffType.

Definition at line 165 of file ReactionData.h.

Referenced by Cantera::getFalloff().

 int error
Deprecated:
unused. To be removed after Cantera 2.2.

Definition at line 167 of file ReactionData.h.

 std::string equation

The reaction equation. Used only for display purposes.

Definition at line 170 of file ReactionData.h.

Referenced by Kinetics::addReaction(), Cantera::checkRxnElementBalance(), and Plog::Plog().

 std::string reactantString

The reactants half of the reaction equation, used for display purposes.

Definition at line 173 of file ReactionData.h.

 std::string productString

The products half of the reaction equation, used for display purposes.

Definition at line 176 of file ReactionData.h.

 doublereal default_3b_eff

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

Definition at line 180 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 186 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 191 of file ReactionData.h.

 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 198 of file ReactionData.h.

 doublereal beta

Forward value of the apparent Electrochemical transfer coefficient.

Definition at line 201 of file ReactionData.h.

 std::multimap 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 207 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient(), and Plog::Plog().

 double chebTmin

Minimum temperature for Chebyshev fit.

Definition at line 209 of file ReactionData.h.

Referenced by ChebyshevRate::ChebyshevRate(), and Cantera::getRateCoefficient().

 double chebTmax

Maximum temperature for Chebyshev fit.

Definition at line 210 of file ReactionData.h.

Referenced by ChebyshevRate::ChebyshevRate(), and Cantera::getRateCoefficient().

 double chebPmin

Minimum pressure for Chebyshev fit.

Definition at line 211 of file ReactionData.h.

Referenced by ChebyshevRate::ChebyshevRate(), and Cantera::getRateCoefficient().

 double chebPmax

Maximum pressure for Chebyshev fit.

Definition at line 212 of file ReactionData.h.

Referenced by ChebyshevRate::ChebyshevRate(), and Cantera::getRateCoefficient().

 size_t chebDegreeT

Degree of Chebyshev fit in T.

Definition at line 213 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient().

 size_t chebDegreeP

Degree of Chebyshev fit in P.

Definition at line 214 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient().

 vector_fp chebCoeffs

Chebyshev coefficients. length chebDegreeT * chebDegreeP.

Definition at line 217 of file ReactionData.h.

Referenced by Cantera::getRateCoefficient().

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