Base class for falloff rate calculators. More...

#include <Falloff.h>

Inheritance diagram for FalloffRate:

Detailed Description

Base class for falloff rate calculators.

Each instance of a subclass of FalloffRate calculates the falloff reaction rate based on specific implementations of the falloff function.

The falloff function $F(P_r, T)$ is implemented by FalloffRate specializations, and is defined so that the rate coefficient is

$k = k_\infty \frac{P_r}{1 + P_r} F(P_r,T)$

Here $P_r$ is the reduced pressure, defined by

$P_r = \frac{k_0 [M]}{k_\infty}.$

Definition at line 82 of file Falloff.h.

Public Member Functions
	FalloffRate (const AnyMap &node, const UnitStack &rate_units={})

virtual void	setFalloffCoeffs (const vector< double > &c)
	Set coefficients of the falloff parameterization.

virtual void	getFalloffCoeffs (vector< double > &c) const
	Retrieve coefficients of the falloff parameterization.

virtual void	updateTemp (double T, double *work) const
	Update the temperature-dependent portions of the falloff function, if any, and store them in the 'work' array.

virtual double	F (double pr, const double *work) const
	The falloff function.

double	evalF (double T, double conc3b)
	Evaluate falloff function at current conditions.

const string	type () const override
	String identifying reaction rate specialization.

virtual size_t	nParameters () const
	Returns the number of parameters used by this parameterization.

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

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

double	evalFromStruct (const FalloffData &shared_data)
	Evaluate reaction rate.

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

void	validate (const string &equation, const Kinetics &kin) override
	Validate 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.

bool	chemicallyActivated () const
	Get flag indicating whether reaction is chemically activated.

void	setChemicallyActivated (bool activated)
	Set flag indicating whether reaction is chemically activated.

ArrheniusRate &	lowRate ()
	Get reaction rate in the low-pressure limit.

void	setLowRate (const ArrheniusRate &low)
	Set reaction rate in the low-pressure limit.

ArrheniusRate &	highRate ()
	Get reaction rate in the high-pressure limit.

void	setHighRate (const ArrheniusRate &high)
	Set reaction rate in the high-pressure limit.

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
ArrheniusRate	m_lowRate
	The reaction rate in the low-pressure limit.

ArrheniusRate	m_highRate
	The reaction rate in the high-pressure limit.

bool	m_chemicallyActivated = false
	Flag labeling reaction as chemically activated.

bool	m_negativeA_ok = false
	Flag indicating whether negative A values are permitted.

double	m_rc_low = NAN
	Evaluated reaction rate in the low-pressure limit.

double	m_rc_high = NAN
	Evaluated reaction rate in the high-pressure limit.

vector< double >	m_work
	Work vector.

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

◆ FalloffRate()

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

Definition at line 81 of file Falloff.cpp.

Member Function Documentation

◆ setFalloffCoeffs()

void setFalloffCoeffs ( const vector< double > & c )

virtual

Set coefficients of the falloff parameterization.

Parameters

c	Vector of coefficients of the parameterization. The number and meaning of these coefficients is subclass-dependent.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 113 of file Falloff.cpp.

◆ getFalloffCoeffs()

void getFalloffCoeffs ( vector< double > & c ) const

virtual

Retrieve coefficients of the falloff parameterization.

Parameters

c	Vector of coefficients of the parameterization. The number and meaning of these coefficients is subclass-dependent.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 123 of file Falloff.cpp.

◆ updateTemp()

virtual void updateTemp	(	double	T,
		double *	work
	)		const

inlinevirtual

Update the temperature-dependent portions of the falloff function, if any, and store them in the 'work' array.

If not overloaded, the default behavior is to do nothing.

Parameters

T	Temperature [K].
work	storage space for intermediate results.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 112 of file Falloff.h.

◆ F()

virtual double F	(	double	pr,
		const double *	work
	)		const

inlinevirtual

The falloff function.

Parameters

pr	reduced pressure (dimensionless).
work	array of size workSize() containing cached temperature-dependent intermediate results from a prior call to updateTemp.

Returns: the value of the falloff function $F$ defined above

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 123 of file Falloff.h.

◆ evalF()

double evalF	(	double	T,
		double	conc3b
	)

inline

Evaluate falloff function at current conditions.

Definition at line 128 of file Falloff.h.

◆ type()

const string type ( ) const

inlineoverridevirtual

String identifying reaction rate specialization.

Implements ReactionRate.

Definition at line 138 of file Falloff.h.

◆ nParameters()

virtual size_t nParameters ( ) const

inlinevirtual

Returns the number of parameters used by this parameterization.

The values of these parameters can be obtained from getParameters().

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 147 of file Falloff.h.

◆ 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.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 128 of file Falloff.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.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 161 of file Falloff.cpp.

◆ evalFromStruct()

double evalFromStruct ( const FalloffData & shared_data )

inline

Evaluate reaction rate.

Parameters

shared_data data shared by all reactions of a given type

Definition at line 157 of file Falloff.h.

◆ check()

void check ( const string & equation )

overridevirtual

Check basic syntax and settings of reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 178 of file Falloff.cpp.

◆ validate()

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

overridevirtual

Validate the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 193 of file Falloff.cpp.

◆ allowNegativePreExponentialFactor()

bool allowNegativePreExponentialFactor ( ) const

inline

Get flag indicating whether negative A values are permitted.

Definition at line 185 of file Falloff.h.

◆ setAllowNegativePreExponentialFactor()

void setAllowNegativePreExponentialFactor ( bool value )

inline

Set flag indicating whether negative A values are permitted.

Definition at line 190 of file Falloff.h.

◆ chemicallyActivated()

bool chemicallyActivated ( ) const

inline

Get flag indicating whether reaction is chemically activated.

Definition at line 195 of file Falloff.h.

◆ setChemicallyActivated()

void setChemicallyActivated ( bool activated )

inline

Set flag indicating whether reaction is chemically activated.

Definition at line 200 of file Falloff.h.

◆ lowRate()

ArrheniusRate & lowRate ( )

inline

Get reaction rate in the low-pressure limit.

Definition at line 205 of file Falloff.h.

◆ setLowRate()

void setLowRate ( const ArrheniusRate & low )

Set reaction rate in the low-pressure limit.

Definition at line 87 of file Falloff.cpp.

◆ highRate()

ArrheniusRate & highRate ( )

inline

Get reaction rate in the high-pressure limit.

Definition at line 213 of file Falloff.h.

◆ setHighRate()

void setHighRate ( const ArrheniusRate & high )

Set reaction rate in the high-pressure limit.

Definition at line 100 of file Falloff.cpp.

Member Data Documentation

◆ m_lowRate

ArrheniusRate m_lowRate

protected

The reaction rate in the low-pressure limit.

Definition at line 221 of file Falloff.h.

◆ m_highRate

ArrheniusRate m_highRate

protected

The reaction rate in the high-pressure limit.

Definition at line 222 of file Falloff.h.

◆ m_chemicallyActivated

bool m_chemicallyActivated = false

protected

Flag labeling reaction as chemically activated.

Definition at line 225 of file Falloff.h.

◆ m_negativeA_ok

bool m_negativeA_ok = false

protected

Flag indicating whether negative A values are permitted.

Definition at line 227 of file Falloff.h.

◆ m_rc_low

double m_rc_low = NAN

protected

Evaluated reaction rate in the low-pressure limit.

Definition at line 229 of file Falloff.h.

◆ m_rc_high

double m_rc_high = NAN

protected

Evaluated reaction rate in the high-pressure limit.

Definition at line 230 of file Falloff.h.

◆ m_work

vector<double> m_work

protected

Work vector.

Definition at line 231 of file Falloff.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

◆ FalloffRate()

Member Function Documentation

◆ setFalloffCoeffs()

◆ getFalloffCoeffs()

◆ updateTemp()

◆ F()

◆ evalF()

◆ type()

◆ nParameters()

◆ setParameters()

◆ getParameters()

◆ evalFromStruct()

◆ check()

◆ validate()

◆ allowNegativePreExponentialFactor()

◆ setAllowNegativePreExponentialFactor()

◆ chemicallyActivated()

◆ setChemicallyActivated()

◆ lowRate()

◆ setLowRate()

◆ highRate()

◆ setHighRate()

Member Data Documentation

◆ m_lowRate

◆ m_highRate

◆ m_chemicallyActivated

◆ m_negativeA_ok

◆ m_rc_low

◆ m_rc_high

◆ m_work