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

#include <Arrhenius.h>

Inheritance diagram for ArrheniusBase:

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 43 of file Arrhenius.h.

Public Member Functions
	ArrheniusBase ()
	Default constructor.

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

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

	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.

void	getRateParameters (AnyMap &node) const
	Get Arrhenius parameters used to populate the `rate-coefficient` or equivalent field.

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

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

void	check (const string &equation) override
	Check rate expression.

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

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

virtual double	temperatureExponent () const
	Return the temperature exponent b

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

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

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

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

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

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.

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 Attributes
bool	m_negativeA_ok = false
	Permissible negative A values.

double	m_A = NAN
	Pre-exponential factor.

double	m_b = NAN
	Temperature exponent.

double	m_Ea_R = 0.
	Activation energy (in temperature units)

double	m_E4_R = 0.
	Optional 4th energy parameter (in temperature units)

double	m_logA = NAN
	Logarithm of pre-exponential factor.

double	m_order = NAN
	Reaction order.

string	m_A_str = "A"
	The string for the pre-exponential factor.

string	m_b_str = "b"
	The string for temperature exponent.

string	m_Ea_str = "Ea"
	The string for activation energy.

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

Protected Attributes inherited from ReactionRate
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.

Additional Inherited Members
virtual void	getParameters (AnyMap &node) const
	Get parameters.

Constructor & Destructor Documentation

◆ ArrheniusBase() [1/4]

ArrheniusBase ( )

inline

Default constructor.

Definition at line 47 of file Arrhenius.h.

◆ 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 12 of file Arrhenius.cpp.

◆ ArrheniusBase() [3/4]

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

Constructor based on AnyValue content.

Definition at line 23 of file Arrhenius.cpp.

◆ ArrheniusBase() [4/4]

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

explicit

Definition at line 30 of file Arrhenius.cpp.

Member Function Documentation

◆ setRateParameters()

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

Perform object setup based on AnyValue node information.

Used to set parameters from a child of the reaction node, which may have different names for different rate parameterizations, such as falloff rates.

Parameters

rate	Child of the reaction node containing Arrhenius rate parameters. For example, the `rate-coefficient` node for a standard Arrhenius reaction.
units	Unit system
rate_units	Unit definitions specific to rate information

Definition at line 35 of file Arrhenius.cpp.

◆ getRateParameters()

void getRateParameters ( AnyMap & node ) const

Get Arrhenius parameters used to populate the rate-coefficient or equivalent field.

Definition at line 76 of file Arrhenius.cpp.

◆ 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 100 of file Arrhenius.cpp.

◆ 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 111 of file Arrhenius.cpp.

◆ check()

void check ( const string & equation )

overridevirtual

Check rate expression.

Reimplemented from ReactionRate.

Definition at line 123 of file Arrhenius.cpp.

◆ validate()

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

overridevirtual

Validate the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 138 of file Arrhenius.cpp.

◆ 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 97 of file Arrhenius.h.

◆ 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 106 of file Arrhenius.h.

◆ 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 116 of file Arrhenius.h.

◆ order()

double order ( ) const

inline

Return reaction order associated with the reaction rate.

Definition at line 121 of file Arrhenius.h.

◆ setRateUnits()

void setRateUnits ( const UnitStack & rate_units )

inlineoverridevirtual

Set units of the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 126 of file Arrhenius.h.

◆ allowNegativePreExponentialFactor()

bool allowNegativePreExponentialFactor ( ) const

inline

Get flag indicating whether negative A values are permitted.

Definition at line 136 of file Arrhenius.h.

◆ setAllowNegativePreExponentialFactor()

void setAllowNegativePreExponentialFactor ( bool value )

inline

Set flag indicating whether negative A values are permitted.

Definition at line 141 of file Arrhenius.h.

Member Data Documentation

◆ m_negativeA_ok

bool m_negativeA_ok = false

protected

Permissible negative A values.

Definition at line 146 of file Arrhenius.h.

◆ m_A

double m_A = NAN

protected

Pre-exponential factor.

Definition at line 147 of file Arrhenius.h.

◆ m_b

double m_b = NAN

protected

Temperature exponent.

Definition at line 148 of file Arrhenius.h.

◆ m_Ea_R

double m_Ea_R = 0.

protected

Activation energy (in temperature units)

Definition at line 149 of file Arrhenius.h.

◆ m_E4_R

double m_E4_R = 0.

protected

Optional 4th energy parameter (in temperature units)

Definition at line 150 of file Arrhenius.h.

◆ m_logA

double m_logA = NAN

protected

Logarithm of pre-exponential factor.

Definition at line 151 of file Arrhenius.h.

◆ m_order

double m_order = NAN

protected

Reaction order.

Definition at line 152 of file Arrhenius.h.

◆ m_A_str

string m_A_str = "A"

protected

The string for the pre-exponential factor.

Definition at line 153 of file Arrhenius.h.

◆ m_b_str

string m_b_str = "b"

protected

The string for temperature exponent.

Definition at line 154 of file Arrhenius.h.

◆ m_Ea_str

string m_Ea_str = "Ea"

protected

The string for activation energy.

Definition at line 155 of file Arrhenius.h.

◆ m_E4_str

string m_E4_str = ""

protected

The string for an optional 4th parameter.

Definition at line 156 of file Arrhenius.h.

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

Detailed Description

Public Member Functions

Protected Attributes

Additional Inherited Members

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()

◆ 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