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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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.
For additional information, refer to the Kinetics Derivatives documentation.

Definition at line 48 of file ReactionRate.h.

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.

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

virtual const string	subType () const
	String identifying sub-type of reaction rate specialization.

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

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

const Units &	conversionUnits () const
	Get the units for converting the leading term in the reaction rate expression.

virtual void	setRateUnits (const UnitStack &rate_units)
	Set the units of the reaction rate expression.

virtual void	check (const string &equation)
	Check basic syntax and settings of reaction rate expression.

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

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

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

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

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

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

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

bool	valid () const
	Get flag indicating whether reaction rate is set up correctly.

bool	compositionDependent ()
	Boolean indicating whether rate has compositional dependence.

void	setCompositionDependence (bool comp_dep)
	Set rate compositional dependence.

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

Protected Attributes
AnyMap	m_input
	Input data used for specific models.

size_t	m_rate_index = npos
	Index of reaction rate within kinetics evaluator.

bool	m_valid = false
	Flag indicating whether reaction rate is set up correctly.

bool	m_composition_dependent_rate = false
	Flag indicating composition dependent rate.

Units	m_conversion_units {0.}
	Units of the leading term in the reaction rate expression.

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.

Private Attributes
unique_ptr< MultiRateBase >	m_evaluator

Constructor & Destructor Documentation

◆ ReactionRate() [1/2]

ReactionRate ( )

inline

Definition at line 51 of file ReactionRate.h.

◆ ReactionRate() [2/2]

ReactionRate ( const ReactionRate & other )

inline

Definition at line 55 of file ReactionRate.h.

Member Function Documentation

◆ operator=()

ReactionRate & operator= ( const ReactionRate & other )

inline

Definition at line 62 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 make_unique<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:85

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

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

Definition at line 85 of file ReactionRate.h.

◆ type()

virtual const string type ( ) const

pure virtual

String identifying reaction rate specialization.

Implemented in ArrheniusRate, BlowersMaselRate, ChebyshevRate, CustomFunc1Rate, ElectronCollisionPlasmaRate, FalloffRate, LinearBurkeRate, PlogRate, ReactionRateDelegator, and TwoTempPlasmaRate.

◆ subType()

virtual const string subType ( ) const

inlinevirtual

String identifying sub-type of reaction rate specialization.

Reimplemented in LindemannRate, TroeRate, SriRate, and TsangRate.

Definition at line 94 of file ReactionRate.h.

◆ 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 ArrheniusBase, ChebyshevRate, FalloffRate, TroeRate, SriRate, TsangRate, LinearBurkeRate, PlogRate, ElectronCollisionPlasmaRate, and ReactionRateDelegator.

Definition at line 101 of file ReactionRate.h.

◆ 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 109 of file ReactionRate.h.

◆ conversionUnits()

const Units & conversionUnits ( ) const

inline

Get the units for converting the leading term in the reaction rate expression.

These units are often the same as the units of the rate expression itself, but not always; sticking coefficients are a notable exception.

Since: New in Cantera 3.0

Definition at line 121 of file ReactionRate.h.

◆ setRateUnits()

virtual void setRateUnits ( const UnitStack & rate_units )

inlinevirtual

Set the units of the reaction rate expression.

Used to determine the units that should be used for converting terms in the reaction rate expression, which often have the same units (for example, the Arrhenius pre-exponential) but may also be different (for example, sticking coefficients).

Since: New in Cantera 3.0

Reimplemented in ArrheniusBase.

Definition at line 132 of file ReactionRate.h.

◆ check()

virtual void check ( const string & equation )

inlinevirtual

Check basic syntax and settings of reaction rate expression.

Reimplemented in ArrheniusBase, and FalloffRate.

Definition at line 141 of file ReactionRate.h.

◆ validate()

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

inlinevirtual

Validate the reaction rate expression.

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

Definition at line 144 of file ReactionRate.h.

◆ rateIndex()

size_t rateIndex ( ) const

inline

Reaction rate index within kinetics evaluator.

Definition at line 147 of file ReactionRate.h.

◆ setRateIndex()

void setRateIndex ( size_t idx )

inline

Set reaction rate index within kinetics evaluator.

Definition at line 152 of file ReactionRate.h.

◆ 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, ElectronCollisionPlasmaRate, LinearBurkeRate, and TwoTempPlasmaRate.

Definition at line 161 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 169 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 182 of file ReactionRate.h.

◆ eval() [3/3]

double eval	(	double	T,
		const 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 197 of file ReactionRate.h.

◆ valid()

bool valid ( ) const

inline

Get flag indicating whether reaction rate is set up correctly.

Definition at line 203 of file ReactionRate.h.

◆ compositionDependent()

bool compositionDependent ( )

inline

Boolean indicating whether rate has compositional dependence.

Since: New in Cantera 3.0

Definition at line 209 of file ReactionRate.h.

◆ setCompositionDependence()

void setCompositionDependence ( bool comp_dep )

inline

Set rate compositional dependence.

Since: New in Cantera 3.0

Definition at line 215 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, ArrheniusBase, ElectronCollisionPlasmaRate, FalloffRate, TroeRate, SriRate, TsangRate, ReactionRateDelegator, ChebyshevRate, LinearBurkeRate, and PlogRate.

Definition at line 224 of file ReactionRate.h.

◆ _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 248 of file ReactionRate.h.

Member Data Documentation

◆ m_input

AnyMap m_input

protected

Input data used for specific models.

Definition at line 230 of file ReactionRate.h.

◆ m_rate_index

size_t m_rate_index = npos

protected

Index of reaction rate within kinetics evaluator.

Definition at line 233 of file ReactionRate.h.

◆ m_valid

bool m_valid = false

protected

Flag indicating whether reaction rate is set up correctly.

Definition at line 236 of file ReactionRate.h.

◆ m_composition_dependent_rate

bool m_composition_dependent_rate = false

protected

Flag indicating composition dependent rate.

Definition at line 239 of file ReactionRate.h.

◆ m_conversion_units

Units m_conversion_units {0.}

protected

Units of the leading term in the reaction rate expression.

Definition at line 242 of file ReactionRate.h.

◆ m_evaluator

unique_ptr<MultiRateBase> m_evaluator

private

Definition at line 255 of file ReactionRate.h.

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

ReactionRate.h

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ ReactionRate() [1/2]

◆ ReactionRate() [2/2]

Member Function Documentation

◆ operator=()

◆ newMultiRate()

◆ type()

◆ subType()

◆ setParameters()

◆ parameters()

◆ conversionUnits()

◆ setRateUnits()

◆ check()

◆ validate()

◆ rateIndex()

◆ setRateIndex()

◆ setContext()

◆ eval() [1/3]

◆ eval() [2/3]

◆ eval() [3/3]

◆ valid()

◆ compositionDependent()

◆ setCompositionDependence()

◆ getParameters()

◆ _evaluator()

Member Data Documentation

◆ m_input

◆ m_rate_index

◆ m_valid

◆ m_composition_dependent_rate

◆ m_conversion_units

◆ m_evaluator