Abstract base class for reaction rate definitions; this base class is used by user-facing APIs to access reaction rate objects. More...

#include <ReactionRate.h>

Inheritance diagram for ReactionRate:

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Collaboration diagram for ReactionRate:

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Public Member Functions
	ReactionRate (const ReactionRate &other)

ReactionRate &	operator= (const ReactionRate &other)

virtual unique_ptr< MultiRateBase >	newMultiRate () const
	Create a rate evaluator for reactions of a particular derived type. More...

virtual const std::string	type () const =0
	String identifying reaction rate specialization. More...

virtual void	setParameters (const AnyMap &node, const UnitStack &units)
	Set parameters. More...

AnyMap	parameters () const
	Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function. More...

virtual void	check (const std::string &equation, const AnyMap &node)
	Check basic syntax and settings of reaction rate expression. More...

virtual void	validate (const std::string &equation, const Kinetics &kin)
	Validate the reaction rate expression. More...

virtual void	validate (const std::string &equation)
	Validate the reaction rate expression (legacy call) More...

size_t	rateIndex () const
	Reaction rate index within kinetics evaluator. More...

void	setRateIndex (size_t idx)
	Set reaction rate index within kinetics evaluator. More...

virtual void	setContext (const Reaction &rxn, const Kinetics &kin)
	Set context of reaction rate evaluation. More...

double	eval (double T)
	Evaluate reaction rate based on temperature. More...

double	eval (double T, double extra)
	Evaluate reaction rate based on temperature and an extra parameter. More...

double	eval (double T, const std::vector< double > &extra)
	Evaluate reaction rate based on temperature and an extra vector parameter. More...

Protected Member Functions
virtual void	getParameters (AnyMap &node) const
	Get parameters. More...

Protected Attributes
AnyMap	m_input
	Input data used for specific models. More...

size_t	m_rate_index
	Index of reaction rate within kinetics evaluator. More...

Private Member Functions
MultiRateBase &	_evaluator ()
	Return an object that be used to evaluate the rate by converting general input such as temperature and pressure into the `DataType` struct that is particular to the rate model. More...

Private Attributes
unique_ptr< MultiRateBase >	m_evaluator

Detailed Description

Abstract base class for reaction rate definitions; this base class is used by user-facing APIs to access reaction rate objects.

In addition to the pure virtual methods declared in this class, complete derived classes must implement the method evalFromStruct(const DataType& shared_data), where DataType is a container for parameters needed to evaluate reactions of that type. In addition, derived classes may also implement the method updateFromStruct(const DataType& shared_data) to update buffered data that is specific to a given reaction rate.

The calculation of derivatives (or Jacobians) relies on the following methods:

Derived classes may implement the method ddTScaledFromStruct(const DataType& shared_data) for an analytical derivative with respect to temperature.
Associated DataType containers may overload the method perturbTemperature(double deltaT), which is used for the calculation of numerical derivatives with respect to temperature if an analytic implementation is not available.
For reaction rate constants that depend on pressure or third-body collision partners, associated DataType containers should implement the methods perturbPressure(double deltaP) and/or perturbThirdBodies(double deltaM), which allow for the calculation of numerical derivatives.

Definition at line 44 of file ReactionRate.h.

Constructor & Destructor Documentation

◆ ReactionRate() [1/2]

ReactionRate ( )

inline

Definition at line 47 of file ReactionRate.h.

◆ ReactionRate() [2/2]

ReactionRate ( const ReactionRate & other )

inline

Definition at line 51 of file ReactionRate.h.

Member Function Documentation

◆ operator=()

ReactionRate & operator= ( const ReactionRate & other )

inline

Definition at line 56 of file ReactionRate.h.

◆ newMultiRate()

virtual unique_ptr< MultiRateBase > newMultiRate ( ) const

inlinevirtual

Create a rate evaluator for reactions of a particular derived type.

Derived classes usually implement this as:

unique_ptr<MultiRateBase> newMultiRate() const override {

return unique_ptr<MultiRateBase>(new MultiRate<RateType, DataType>);

Cantera::ReactionRate::newMultiRate

virtual unique_ptr< MultiRateBase > newMultiRate() const

Create a rate evaluator for reactions of a particular derived type.

Definition: ReactionRate.h:77

where RateType is the derived class name and DataType is the corresponding container for parameters needed to evaluate reactions of that type.

Reimplemented in ChebyshevRate, LindemannRate, TroeRate, SriRate, TsangRate, PlogRate, ArrheniusRate, BlowersMaselRate, CustomFunc1Rate, and TwoTempPlasmaRate.

Definition at line 77 of file ReactionRate.h.

References ReactionRate::type().

Referenced by ReactionRate::_evaluator().

◆ type()

virtual const std::string type ( ) const

pure virtual

String identifying reaction rate specialization.

Implemented in ChebyshevRate, FalloffRate, LindemannRate, TroeRate, SriRate, TsangRate, PlogRate, ArrheniusRate, BlowersMaselRate, CustomFunc1Rate, Arrhenius2, and TwoTempPlasmaRate.

Referenced by ReactionRate::getParameters(), ArrheniusBase::getParameters(), ReactionRate::newMultiRate(), and MultiRate< RateType, DataType >::replace().

◆ setParameters()

virtual void setParameters	(	const AnyMap &	node,
		const UnitStack &	units
	)

inlinevirtual

Set parameters.

Parameters

node	AnyMap object containing reaction rate specification
units	unit definitions specific to rate information

Reimplemented in FalloffRate, TroeRate, SriRate, TsangRate, ArrheniusBase, ChebyshevRate, and PlogRate.

Definition at line 88 of file ReactionRate.h.

References ReactionRate::m_input.

Referenced by ArrheniusBase::setParameters().

◆ parameters()

AnyMap parameters ( ) const

inline

Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function.

Behavior specific to derived classes is handled by the getParameters() method.

Definition at line 95 of file ReactionRate.h.

References ReactionRate::getParameters().

◆ check()

virtual void check	(	const std::string &	equation,
		const AnyMap &	node
	)

inlinevirtual

Check basic syntax and settings of reaction rate expression.

Reimplemented in FalloffRate, and ArrheniusBase.

Definition at line 102 of file ReactionRate.h.

◆ validate() [1/2]

virtual void validate	(	const std::string &	equation,
		const Kinetics &	kin
	)

inlinevirtual

Validate the reaction rate expression.

Reimplemented in ChebyshevRate, FalloffRate, PlogRate, ArrheniusBase, and CustomFunc1Rate.

Definition at line 105 of file ReactionRate.h.

◆ validate() [2/2]

virtual void validate ( const std::string & equation )

inlinevirtual

Validate the reaction rate expression (legacy call)

Todo:: deprecate in favor of two-parameter version

Reimplemented in PlogRate.

Definition at line 109 of file ReactionRate.h.

◆ rateIndex()

size_t rateIndex ( ) const

inline

Reaction rate index within kinetics evaluator.

Definition at line 112 of file ReactionRate.h.

References ReactionRate::m_rate_index.

◆ setRateIndex()

void setRateIndex ( size_t idx )

inline

Set reaction rate index within kinetics evaluator.

Definition at line 117 of file ReactionRate.h.

References ReactionRate::m_rate_index.

◆ setContext()

virtual void setContext	(	const Reaction &	rxn,
		const Kinetics &	kin
	)

inlinevirtual

Set context of reaction rate evaluation.

Parameters

rxn	Reaction object associated with rate
kin	Kinetics object used for rate evaluation This method allows for passing of information specific to the associated reaction when a ReactionRate object is added a MultiRate reaction evaluator.

Reimplemented in BlowersMaselRate, and TwoTempPlasmaRate.

Definition at line 126 of file ReactionRate.h.

◆ eval() [1/3]

double eval ( double T )

inline

Evaluate reaction rate based on temperature.

Parameters

T	temperature [K] Used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

Definition at line 134 of file ReactionRate.h.

◆ eval() [2/3]

double eval	(	double	T,
		double	extra
	)

inline

Evaluate reaction rate based on temperature and an extra parameter.

Specific rate parameterizations may require an additional parameter, which is specific to the derived ReactionRate object.

Parameters

T	temperature [K]
extra	extra parameter used by parameterization Used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

Definition at line 147 of file ReactionRate.h.

◆ eval() [3/3]

double eval	(	double	T,
		const std::vector< double > &	extra
	)

inline

Evaluate reaction rate based on temperature and an extra vector parameter.

Specific rate parameterizations may require additional parameters, which are specific to the derived ReactionRate object.

Parameters

T	temperature [K]
extra	extra vector parameter used by parameterization Used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

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

Definition at line 162 of file ReactionRate.h.

◆ getParameters()

virtual void getParameters ( AnyMap & node ) const

inlineprotectedvirtual

Get parameters.

Parameters

node	AnyMap containing rate information Store the parameters of a ReactionRate needed to reconstruct an identical object. Does not include user-defined fields available in the m_input map.

Reimplemented in CustomFunc1Rate, FalloffRate, TroeRate, SriRate, TsangRate, ArrheniusBase, ChebyshevRate, and PlogRate.

Definition at line 172 of file ReactionRate.h.

References ReactionRate::type().

Referenced by ReactionRate::parameters().

◆ _evaluator()

MultiRateBase & _evaluator ( )

inlineprivate

Return an object that be used to evaluate the rate by converting general input such as temperature and pressure into the DataType struct that is particular to the rate model.

Definition at line 187 of file ReactionRate.h.

References ReactionRate::newMultiRate().

Member Data Documentation

◆ m_input

AnyMap m_input

protected

Input data used for specific models.

Definition at line 178 of file ReactionRate.h.

Referenced by ReactionRate::setParameters().

◆ m_rate_index

size_t m_rate_index

protected

Index of reaction rate within kinetics evaluator.

Definition at line 181 of file ReactionRate.h.

Referenced by FalloffRate::evalFromStruct(), ReactionRate::rateIndex(), and ReactionRate::setRateIndex().

◆ m_evaluator

unique_ptr<MultiRateBase> m_evaluator

private

Definition at line 194 of file ReactionRate.h.

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

ReactionRate.h

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ ReactionRate() [1/2]

◆ ReactionRate() [2/2]

Member Function Documentation

◆ operator=()

◆ newMultiRate()

◆ type()

◆ setParameters()

◆ parameters()

◆ check()

◆ validate() [1/2]

◆ validate() [2/2]

◆ rateIndex()

◆ setRateIndex()

◆ setContext()

◆ eval() [1/3]

◆ eval() [2/3]

◆ eval() [3/3]

◆ getParameters()

◆ _evaluator()

Member Data Documentation

◆ m_input

◆ m_rate_index

◆ m_evaluator