Base class for Arrhenius-type Parameterizations. More...

#include <Arrhenius.h>

Inheritance diagram for ArrheniusBase:

Collaboration diagram for ArrheniusBase:

Public Member Functions
	ArrheniusBase ()
	Default constructor. More...

	ArrheniusBase (double A, double b, double Ea)
	Constructor. More...

	ArrheniusBase (const AnyValue &rate, const UnitSystem &units, const UnitStack &rate_units)
	Constructor based on AnyValue content. More...

	ArrheniusBase (const AnyMap &node, const UnitStack &rate_units={})

void	setRateParameters (const AnyValue &rate, const UnitSystem &units, const UnitStack &rate_units)
	Perform object setup based on AnyValue node information. More...

void	getRateParameters (AnyMap &node) const
	Return parameters. More...

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

virtual void	getParameters (AnyMap &node) const override
	Get parameters. More...

virtual void	check (const std::string &equation, const AnyMap &node) override
	Check rate expression. More...

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

virtual double	preExponentialFactor () const
	Return the pre-exponential factor A (in m, kmol, s to powers depending on the reaction order) More...

virtual double	temperatureExponent () const
	Return the temperature exponent b More...

virtual double	activationEnergy () const
	Return the activation energy Ea [J/kmol] The value corresponds to the constant specified by input parameters;. More...

const Units &	rateUnits () const

double	order () const
	Return reaction order associated with the reaction rate. More...

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

bool	allowNegativePreExponentialFactor () const
	Get flag indicating whether negative A values are permitted. More...

void	setAllowNegativePreExponentialFactor (bool value)
	Set flag indicating whether negative A values are permitted. More...

Public Member Functions inherited from ReactionRate
	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...

AnyMap	parameters () const
	Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function. 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 Attributes
bool	m_negativeA_ok
	Flag indicating whether negative A values are permitted. More...

double	m_A
	Pre-exponential factor. More...

double	m_b
	Temperature exponent. More...

double	m_Ea_R
	Activation energy (in temperature units) More...

double	m_E4_R
	Optional 4th energy parameter (in temperature units) More...

double	m_logA
	Logarithm of pre-exponential factor. More...

double	m_order
	Reaction order. More...

std::string	m_A_str = "A"
	The string for temperature exponent. More...

std::string	m_b_str = "b"
	The string for temperature exponent. More...

std::string	m_Ea_str = "Ea"
	The string for activation energy. More...

std::string	m_E4_str = ""
	The string for an optional 4th parameter. More...

Units	m_rate_units
	Reaction rate units. More...

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

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

Additional Inherited Members

Detailed Description

Base class for Arrhenius-type Parameterizations.

This base class provides a minimally functional interface that allows for parameter access from derived classes as well as classes that use Arrhenius-type expressions internally, for example FalloffRate and PlogRate.

Definition at line 51 of file Arrhenius.h.

Constructor & Destructor Documentation

◆ ArrheniusBase() [1/4]

ArrheniusBase ( )

Default constructor.

Definition at line 12 of file Arrhenius.cpp.

◆ ArrheniusBase() [2/4]

ArrheniusBase	(	double	A,
		double	b,
		double	Ea
	)

Constructor.

Parameters

A	Pre-exponential factor. The unit system is (kmol, m, s); actual units depend on the reaction order and the dimensionality (surface or bulk).
b	Temperature exponent (non-dimensional)
Ea	Activation energy in energy units [J/kmol]

Definition at line 24 of file Arrhenius.cpp.

◆ ArrheniusBase() [3/4]

ArrheniusBase	(	const AnyValue &	rate,
		const UnitSystem &	units,
		const UnitStack &	rate_units
	)

inline

Constructor based on AnyValue content.

Definition at line 67 of file Arrhenius.h.

References ArrheniusBase::setRateParameters().

◆ ArrheniusBase() [4/4]

ArrheniusBase	(	const AnyMap &	node,
		const UnitStack &	rate_units = `{}`
	)

inlineexplicit

Definition at line 73 of file Arrhenius.h.

Member Function Documentation

◆ setRateParameters()

void setRateParameters	(	const AnyValue &	rate,
		const UnitSystem &	units,
		const UnitStack &	rate_units
	)

Perform object setup based on AnyValue node information.

Parameters

rate	AnyValue containing rate information
units	Unit system
rate_units	Unit definitions specific to rate information

Definition at line 38 of file Arrhenius.cpp.

References AnyValue::empty(), AnyValue::is(), ArrheniusBase::m_A, ArrheniusBase::m_b, ArrheniusBase::m_E4_R, ArrheniusBase::m_Ea_R, ArrheniusBase::m_logA, ArrheniusBase::m_order, ArrheniusBase::m_rate_units, and ArrheniusBase::setRateUnits().

Referenced by ArrheniusBase::ArrheniusBase(), and ArrheniusBase::setParameters().

◆ getRateParameters()

void getRateParameters ( AnyMap & node ) const

Return parameters.

Definition at line 91 of file Arrhenius.cpp.

References Units::factor(), ArrheniusBase::m_A, ArrheniusBase::m_A_str, ArrheniusBase::m_b, ArrheniusBase::m_b_str, ArrheniusBase::m_E4_R, ArrheniusBase::m_E4_str, ArrheniusBase::m_Ea_R, ArrheniusBase::m_Ea_str, ArrheniusBase::m_rate_units, and AnyMap::setFlowStyle().

Referenced by ArrheniusBase::getParameters().

◆ setParameters()

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

overridevirtual

Set parameters.

Parameters

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

Reimplemented from ReactionRate.

Definition at line 113 of file Arrhenius.cpp.

References AnyMap::getBool(), AnyMap::hasKey(), ArrheniusBase::m_negativeA_ok, ReactionRate::setParameters(), ArrheniusBase::setRateParameters(), and AnyMap::units().

◆ getParameters()

void getParameters ( AnyMap & node ) const

overridevirtual

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 from ReactionRate.

Definition at line 124 of file Arrhenius.cpp.

References AnyMap::empty(), ArrheniusBase::getRateParameters(), ArrheniusBase::m_negativeA_ok, and ReactionRate::type().

◆ check()

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

overridevirtual

Check rate expression.

Reimplemented from ReactionRate.

Definition at line 139 of file Arrhenius.cpp.

References ArrheniusBase::m_A, and ArrheniusBase::m_negativeA_ok.

Referenced by FalloffRate::setHighRate(), and FalloffRate::setLowRate().

◆ validate()

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

overridevirtual

Validate the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 154 of file Arrhenius.cpp.

References ArrheniusBase::m_A, and ArrheniusBase::m_b.

◆ preExponentialFactor()

virtual double preExponentialFactor ( ) const

inlinevirtual

Return the pre-exponential factor A (in m, kmol, s to powers depending on the reaction order)

Class specializations may provide alternate definitions that describe an effective pre-exponential factor that depends on the thermodynamic state.

Definition at line 108 of file Arrhenius.h.

References ArrheniusBase::m_A.

Referenced by InterfaceKinetics::buildSurfaceArrhenius(), Arrhenius2::getParameters(), FalloffRate::setHighRate(), FalloffRate::setLowRate(), ElementaryReaction2::validate(), and FalloffReaction2::validate().

◆ temperatureExponent()

virtual double temperatureExponent ( ) const

inlinevirtual

Return the temperature exponent b

Class specializations may provide alternate definitions that describe an effective temperature exponent that depends on the thermodynamic state.

Definition at line 117 of file Arrhenius.h.

References ArrheniusBase::m_b.

Referenced by InterfaceKinetics::buildSurfaceArrhenius().

◆ activationEnergy()

virtual double activationEnergy ( ) const

inlinevirtual

Return the activation energy Ea [J/kmol] The value corresponds to the constant specified by input parameters;.

Class specializations may provide alternate definitions that describe an effective activation energy that depends on the thermodynamic state.

Reimplemented in BlowersMaselRate.

Definition at line 127 of file Arrhenius.h.

References Cantera::GasConstant, and ArrheniusBase::m_Ea_R.

◆ rateUnits()

const Units & rateUnits ( ) const

inline

Definition at line 132 of file Arrhenius.h.

◆ order()

double order ( ) const

inline

Return reaction order associated with the reaction rate.

Definition at line 137 of file Arrhenius.h.

References ArrheniusBase::m_order.

◆ setRateUnits()

void setRateUnits ( const UnitStack & rate_units )

inline

Set units of the reaction rate expression.

Definition at line 142 of file Arrhenius.h.

References Units::dimension(), ArrheniusBase::m_order, ArrheniusBase::m_rate_units, UnitStack::product(), UnitStack::size(), and UnitStack::standardUnits().

Referenced by ArrheniusBase::setRateParameters().

◆ allowNegativePreExponentialFactor()

bool allowNegativePreExponentialFactor ( ) const

inline

Get flag indicating whether negative A values are permitted.

Definition at line 153 of file Arrhenius.h.

References ArrheniusBase::m_negativeA_ok.

◆ setAllowNegativePreExponentialFactor()

void setAllowNegativePreExponentialFactor ( bool value )

inline

Set flag indicating whether negative A values are permitted.

Definition at line 158 of file Arrhenius.h.

References ArrheniusBase::m_negativeA_ok.

Referenced by FalloffRate::setHighRate(), and FalloffRate::setLowRate().

Member Data Documentation

◆ m_negativeA_ok

bool m_negativeA_ok

protected

Flag indicating whether negative A values are permitted.

Definition at line 163 of file Arrhenius.h.

Referenced by ArrheniusBase::allowNegativePreExponentialFactor(), ArrheniusBase::check(), ArrheniusBase::getParameters(), ArrheniusBase::setAllowNegativePreExponentialFactor(), and ArrheniusBase::setParameters().

◆ m_A

double m_A

protected

Pre-exponential factor.

Definition at line 164 of file Arrhenius.h.

Referenced by Arrhenius2::Arrhenius2(), ArrheniusBase::check(), ArrheniusRate::evalFromStruct(), BlowersMaselRate::evalFromStruct(), TwoTempPlasmaRate::evalFromStruct(), ArrheniusRate::evalRate(), BlowersMaselRate::evalRate(), Arrhenius2::getParameters(), ArrheniusBase::getRateParameters(), ArrheniusBase::preExponentialFactor(), ArrheniusBase::setRateParameters(), Arrhenius2::updateRC(), and ArrheniusBase::validate().

◆ m_b

double m_b

protected

Temperature exponent.

Definition at line 165 of file Arrhenius.h.

Referenced by Arrhenius2::Arrhenius2(), ArrheniusRate::ddTScaledFromStruct(), BlowersMaselRate::ddTScaledFromStruct(), ArrheniusRate::evalFromStruct(), BlowersMaselRate::evalFromStruct(), TwoTempPlasmaRate::evalFromStruct(), ArrheniusRate::evalLog(), ArrheniusRate::evalRate(), BlowersMaselRate::evalRate(), Arrhenius2::getParameters(), ArrheniusBase::getRateParameters(), ArrheniusBase::setRateParameters(), ArrheniusBase::temperatureExponent(), Arrhenius2::updateLog(), Arrhenius2::updateRC(), and ArrheniusBase::validate().

◆ m_Ea_R

double m_Ea_R

protected

Activation energy (in temperature units)

Definition at line 166 of file Arrhenius.h.

Referenced by ArrheniusBase::activationEnergy(), Arrhenius2::activationEnergy_R(), ArrheniusRate::ddTScaledFromStruct(), TwoTempPlasmaRate::ddTScaledFromStruct(), BlowersMaselRate::effectiveActivationEnergy_R(), ArrheniusRate::evalFromStruct(), TwoTempPlasmaRate::evalFromStruct(), ArrheniusRate::evalLog(), ArrheniusRate::evalRate(), Arrhenius2::getParameters(), ArrheniusBase::getRateParameters(), ArrheniusBase::setRateParameters(), Arrhenius2::updateLog(), and Arrhenius2::updateRC().

◆ m_E4_R

double m_E4_R

protected

Optional 4th energy parameter (in temperature units)

Definition at line 167 of file Arrhenius.h.

Referenced by TwoTempPlasmaRate::activationElectronEnergy(), BlowersMaselRate::bondEnergy(), TwoTempPlasmaRate::ddTScaledFromStruct(), BlowersMaselRate::effectiveActivationEnergy_R(), TwoTempPlasmaRate::evalFromStruct(), ArrheniusBase::getRateParameters(), and ArrheniusBase::setRateParameters().

◆ m_logA

double m_logA

protected

Logarithm of pre-exponential factor.

Definition at line 168 of file Arrhenius.h.

Referenced by Arrhenius2::Arrhenius2(), ArrheniusRate::evalLog(), ArrheniusBase::setRateParameters(), and Arrhenius2::updateLog().

◆ m_order

double m_order

protected

Reaction order.

Definition at line 169 of file Arrhenius.h.

Referenced by ArrheniusBase::order(), ArrheniusBase::setRateParameters(), and ArrheniusBase::setRateUnits().

◆ m_A_str

std::string m_A_str = "A"

protected

The string for temperature exponent.

Definition at line 170 of file Arrhenius.h.

Referenced by ArrheniusRate::ArrheniusBase(), and ArrheniusBase::getRateParameters().

◆ m_b_str

std::string m_b_str = "b"

protected

The string for temperature exponent.

Definition at line 171 of file Arrhenius.h.

Referenced by ArrheniusBase::getRateParameters().

◆ m_Ea_str

std::string m_Ea_str = "Ea"

protected

The string for activation energy.

Definition at line 172 of file Arrhenius.h.

Referenced by BlowersMaselRate::BlowersMaselRate(), and ArrheniusBase::getRateParameters().

◆ m_E4_str

std::string m_E4_str = ""

protected

The string for an optional 4th parameter.

Definition at line 173 of file Arrhenius.h.

Referenced by BlowersMaselRate::BlowersMaselRate(), and ArrheniusBase::getRateParameters().

◆ m_rate_units

Units m_rate_units

protected

Reaction rate units.

Definition at line 174 of file Arrhenius.h.

Referenced by ArrheniusBase::getRateParameters(), ArrheniusBase::setRateParameters(), and ArrheniusBase::setRateUnits().

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

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ArrheniusBase() [1/4]

◆ ArrheniusBase() [2/4]

◆ ArrheniusBase() [3/4]

◆ ArrheniusBase() [4/4]

Member Function Documentation

◆ setRateParameters()

◆ getRateParameters()

◆ setParameters()

◆ getParameters()

◆ check()

◆ validate()

◆ preExponentialFactor()

◆ temperatureExponent()

◆ activationEnergy()

◆ rateUnits()

◆ order()

◆ setRateUnits()

◆ allowNegativePreExponentialFactor()

◆ setAllowNegativePreExponentialFactor()

Member Data Documentation

◆ m_negativeA_ok

◆ m_A

◆ m_b

◆ m_Ea_R

◆ m_E4_R

◆ m_logA

◆ m_order

◆ m_A_str

◆ m_b_str

◆ m_Ea_str

◆ m_E4_str

◆ m_rate_units