A class template handling ReactionRate specializations. More...

#include <MultiRate.h>

Inheritance diagram for MultiRate< RateType, DataType >:

Detailed Description

template<class RateType, class DataType>
class Cantera::MultiRate< RateType, DataType >

A class template handling ReactionRate specializations.

Definition at line 21 of file MultiRate.h.

Public Member Functions
string	type () override
	Identifier of reaction rate type.

void	add (size_t rxn_index, ReactionRate &rate) override
	Add reaction rate object to the evaluator.

bool	replace (size_t rxn_index, ReactionRate &rate) override
	Replace reaction rate object handled by the evaluator.

void	resize (size_t nSpecies, size_t nReactions, size_t nPhases) override
	Update number of species and reactions.

void	getRateConstants (double *kf) override
	Evaluate all rate constants handled by the evaluator.

void	modifyRateConstants (double kf, double kr) override
	For certain reaction types that do not follow mass action kinetics (for example, Butler-Volmer), calculate modifications to the forward and reverse rate constants.

void	processRateConstants_ddT (double rop, const double kf, double deltaT) override
	Evaluate all rate constant temperature derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

void	processRateConstants_ddP (double rop, const double kf, double deltaP) override
	Evaluate all rate constant pressure derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

void	processRateConstants_ddM (double rop, const double kf, double deltaM, bool overwrite=true) override
	Evaluate all rate constant third-body derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

void	update (double T) override
	Update common reaction rate data based on temperature.

void	update (double T, double extra) override
	Update common reaction rate data based on temperature and extra parameter.

void	update (double T, const vector< double > &extra) override
	Update common reaction rate data based on temperature and extra parameter.

bool	update (const ThermoPhase &phase, const Kinetics &kin) override
	Update data common to reaction rates of a specific type.

double	evalSingle (ReactionRate &rate) override
	Get the rate for a single reaction.

DataType &	sharedData ()
	Access the underlying shared data object.

virtual string	type ()=0
	Identifier of reaction rate type.

virtual void	add (size_t rxn_index, ReactionRate &rate)=0
	Add reaction rate object to the evaluator.

virtual bool	replace (size_t rxn_index, ReactionRate &rate)=0
	Replace reaction rate object handled by the evaluator.

virtual void	resize (size_t nSpecies, size_t nReactions, size_t nPhases)=0
	Update number of species and reactions.

virtual void	getRateConstants (double *kf)=0
	Evaluate all rate constants handled by the evaluator.

virtual void	modifyRateConstants (double kf, double kr)=0
	For certain reaction types that do not follow mass action kinetics (for example, Butler-Volmer), calculate modifications to the forward and reverse rate constants.

virtual void	processRateConstants_ddT (double rop, const double kf, double deltaT)=0
	Evaluate all rate constant temperature derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

virtual void	processRateConstants_ddP (double rop, const double kf, double deltaP)=0
	Evaluate all rate constant pressure derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

virtual void	processRateConstants_ddM (double rop, const double kf, double deltaM, bool overwrite=true)=0
	Evaluate all rate constant third-body derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

virtual void	update (double T)=0
	Update common reaction rate data based on temperature.

virtual void	update (double T, double extra)=0
	Update common reaction rate data based on temperature and extra parameter.

virtual void	update (double T, const vector< double > &extra)=0
	Update common reaction rate data based on temperature and extra parameter.

virtual bool	update (const ThermoPhase &phase, const Kinetics &kin)=0
	Update data common to reaction rates of a specific type.

virtual double	evalSingle (ReactionRate &rate)=0
	Get the rate for a single reaction.

Protected Member Functions
void	_update ()
	Helper function to process updates.

Protected Attributes
vector< pair< size_t, RateType > >	m_rxn_rates
	Vector of pairs of reaction rates indices and reaction rates.

map< size_t, size_t >	m_indices

DataType	m_shared
	Mapping of indices.

Member Function Documentation

◆ type()

template<class RateType , class DataType >

string type ( )

inlineoverridevirtual

Identifier of reaction rate type.

Implements MultiRateBase.

Definition at line 30 of file MultiRate.h.

◆ add()

template<class RateType , class DataType >

void add	(	size_t	rxn_index,
		ReactionRate &	rate
	)

inlineoverridevirtual

Add reaction rate object to the evaluator.

Parameters

rxn_index	index of reaction
rate	reaction rate object

Implements MultiRateBase.

Definition at line 38 of file MultiRate.h.

◆ replace()

template<class RateType , class DataType >

bool replace	(	size_t	rxn_index,
		ReactionRate &	rate
	)

inlineoverridevirtual

Replace reaction rate object handled by the evaluator.

Parameters

rxn_index	index of reaction
rate	reaction rate object

Implements MultiRateBase.

Definition at line 44 of file MultiRate.h.

◆ resize()

template<class RateType , class DataType >

void resize	(	size_t	nSpecies,
		size_t	nReactions,
		size_t	nPhases
	)

inlineoverridevirtual

Update number of species and reactions.

Parameters

nSpecies	number of species
nReactions	number of reactions
nPhases	number of phases

Implements MultiRateBase.

Definition at line 64 of file MultiRate.h.

◆ getRateConstants()

template<class RateType , class DataType >

void getRateConstants ( double * kf )

inlineoverridevirtual

Evaluate all rate constants handled by the evaluator.

Parameters

kf	array of rate constants

Implements MultiRateBase.

Definition at line 69 of file MultiRate.h.

◆ modifyRateConstants()

template<class RateType , class DataType >

void modifyRateConstants	(	double *	kf,
		double *	kr
	)

inlineoverridevirtual

For certain reaction types that do not follow mass action kinetics (for example, Butler-Volmer), calculate modifications to the forward and reverse rate constants.

Parameters

[in,out]	kf	On input, contains the rate constants as computed by getRateConstants(). The output value is updated by the reactant StoichManagerN to determine the forward rates of progress.
[in,out]	kr	On input, contains the reverse rate constants computed from the forward rate constants and the equilibrium constants. The output value is updated by the product StoichManagerN to determine the reverse rates of progress.

Since: New in Cantera 3.2

Implements MultiRateBase.

Definition at line 75 of file MultiRate.h.

◆ processRateConstants_ddT()

template<class RateType , class DataType >

void processRateConstants_ddT	(	double *	rop,
		const double *	kf,
		double	deltaT
	)

inlineoverridevirtual

Evaluate all rate constant temperature derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

Depending on the implementation of a rate object, either an exact derivative or a numerical approximation may be used.

Parameters

[in,out]	rop	array of rop, which is modified by the method; contains rop on input, and d(rop)/dT on output
	kf	array of forward rate constants (numerical derivative only)
	deltaT	relative temperature perturbation (numerical derivative only)

Implements MultiRateBase.

Definition at line 83 of file MultiRate.h.

◆ processRateConstants_ddP()

template<class RateType , class DataType >

void processRateConstants_ddP	(	double *	rop,
		const double *	kf,
		double	deltaP
	)

inlineoverridevirtual

Evaluate all rate constant pressure derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

Parameters

[in,out]	rop	array of rop, which is modified by the method; contains rop on input, and d(rop)/dP on output
	kf	array of forward rate constants
	deltaP	relative pressure perturbation

Implements MultiRateBase.

Definition at line 109 of file MultiRate.h.

◆ processRateConstants_ddM()

template<class RateType , class DataType >

void processRateConstants_ddM	(	double *	rop,
		const double *	kf,
		double	deltaM,
		bool	overwrite = `true`
	)

inlineoverridevirtual

Evaluate all rate constant third-body derivatives handled by the evaluator; which are multiplied with the array of rate-of-progress variables.

Parameters

[in,out]	rop	array of rop, which is modified by the method; contains rop on input, and d(rop)/dM on output
	kf	array of forward rate constants
	deltaM	relative perturbation of third-body concentrations
	overwrite	if `true`, rop entries not affected by M are set to zero

Implements MultiRateBase.

Definition at line 133 of file MultiRate.h.

◆ update() [1/4]

template<class RateType , class DataType >

void update ( double T )

inlineoverridevirtual

Update common reaction rate data based on temperature.

Only used in conjunction with evalSingle and ReactionRate::eval

Parameters

T	temperature [K]

Implements MultiRateBase.

Definition at line 165 of file MultiRate.h.

◆ update() [2/4]

template<class RateType , class DataType >

void update	(	double	T,
		double	extra
	)

inlineoverridevirtual

Update common reaction rate data based on temperature and extra parameter.

Only used in conjunction with evalSingle and ReactionRate::eval

Parameters

T	temperature [K]
extra	extra parameter (depends on parameterization)

Implements MultiRateBase.

Definition at line 170 of file MultiRate.h.

◆ update() [3/4]

template<class RateType , class DataType >

void update	(	double	T,
		const vector< double > &	extra
	)

inlineoverridevirtual

Update common reaction rate data based on temperature and extra parameter.

Only used in conjunction with evalSingle and ReactionRate::eval

Parameters

T	temperature [K]
extra	extra vector parameter (depends on parameterization)

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Implements MultiRateBase.

Definition at line 175 of file MultiRate.h.

◆ update() [4/4]

template<class RateType , class DataType >

bool update	(	const ThermoPhase &	phase,
		const Kinetics &	kin
	)

inlineoverridevirtual

Update data common to reaction rates of a specific type.

This update mechanism is used by Kinetics reaction rate evaluators.

Parameters

phase	object representing reacting phase
kin	object representing kinetics

Returns: flag indicating whether reaction rates need to be re-evaluated

Implements MultiRateBase.

Definition at line 180 of file MultiRate.h.

◆ evalSingle()

template<class RateType , class DataType >

double evalSingle ( ReactionRate & rate )

inlineoverridevirtual

Get the rate for a single reaction.

Used to implement ReactionRate::eval, which allows for the evaluation of a reaction rate expression outside of Kinetics reaction rate evaluators. Mainly used for testing purposes.

Implements MultiRateBase.

Definition at line 190 of file MultiRate.h.

◆ sharedData()

template<class RateType , class DataType >

DataType & sharedData ( )

inline

Access the underlying shared data object.

Used for setting up ReactionDataDelegator instances.

Definition at line 200 of file MultiRate.h.

◆ _update()

template<class RateType , class DataType >

void _update ( )

inlineprotected

Helper function to process updates.

Definition at line 206 of file MultiRate.h.

Member Data Documentation

◆ m_rxn_rates

template<class RateType , class DataType >

vector<pair<size_t, RateType> > m_rxn_rates

protected

Vector of pairs of reaction rates indices and reaction rates.

Definition at line 215 of file MultiRate.h.

◆ m_indices

template<class RateType , class DataType >

map<size_t, size_t> m_indices

protected

Definition at line 216 of file MultiRate.h.

◆ m_shared

template<class RateType , class DataType >

DataType m_shared

protected

Mapping of indices.

Definition at line 217 of file MultiRate.h.

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

MultiRate.h

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Member Function Documentation

◆ type()

◆ add()

◆ replace()

◆ resize()

◆ getRateConstants()

◆ modifyRateConstants()

◆ processRateConstants_ddT()

◆ processRateConstants_ddP()

◆ processRateConstants_ddM()

◆ update() [1/4]

◆ update() [2/4]

◆ update() [3/4]

◆ update() [4/4]

◆ evalSingle()

◆ sharedData()

◆ _update()

Member Data Documentation

◆ m_rxn_rates

◆ m_indices

◆ m_shared