Pressure-dependent rate expression where the rate coefficient is expressed as a bivariate Chebyshev polynomial in temperature and pressure. More...

#include <ChebyshevRate.h>

Inheritance diagram for ChebyshevRate:

[legend]

Detailed Description

Pressure-dependent rate expression where the rate coefficient is expressed as a bivariate Chebyshev polynomial in temperature and pressure.

The rate constant can be written as:

\[ \log_{10} k(T,P) = \sum_{t=1}^{N_T} \sum_{p=1}^{N_P} \alpha_{tp} \phi_t(\tilde{T}) \phi_p(\tilde{P}) \]

where \( \alpha_{tp} \) are the constants defining the rate, \( \phi_n(x) \) is the Chebyshev polynomial of the first kind of degree n evaluated at x, and

\[ \tilde{T} \equiv \frac{2T^{-1} - T_\mathrm{min}^{-1} - T_\mathrm{max}^{-1}} {T_\mathrm{max}^{-1} - T_\mathrm{min}^{-1}} \]

\[ \tilde{P} \equiv \frac{2 \log_{10} P - \log_{10} P_\mathrm{min} - \log_{10} P_\mathrm{max}} {\log_{10} P_\mathrm{max} - \log_{10} P_\mathrm{min}} \]

are reduced temperature and reduced pressures which map the ranges \( (T_\mathrm{min}, T_\mathrm{max}) \) and \( (P_\mathrm{min}, P_\mathrm{max}) \) to (-1, 1).

A ChebyshevRate rate expression is specified in terms of the coefficient matrix \( \alpha \) and the temperature and pressure ranges. Note that the Chebyshev polynomials are not defined outside the interval (-1,1), and therefore extrapolation of rates outside the range of temperatures and pressures for which they are defined is strongly discouraged.

Definition at line 91 of file ChebyshevRate.h.

Public Member Functions
	ChebyshevRate ()=default
	Default constructor.

	ChebyshevRate (double Tmin, double Tmax, double Pmin, double Pmax, const Array2D &coeffs)
	Constructor directly from coefficient array.

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

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

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

void	setParameters (const AnyMap &node, const UnitStack &rate_units) override
	Perform object setup based on AnyMap node information.

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

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

void	updateFromStruct (const ChebyshevData &shared_data)
	Update information specific to reaction.

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

void	setLimits (double Tmin, double Tmax, double Pmin, double Pmax)
	Set limits for ChebyshevRate object.

double	Tmin () const
	Minimum valid temperature [K].

double	Tmax () const
	Maximum valid temperature [K].

double	Pmin () const
	Minimum valid pressure [Pa].

double	Pmax () const
	Maximum valid pressure [Pa].

size_t	nPressure () const
	Number of points in the pressure direction.

size_t	nTemperature () const
	Number of points in the temperature direction.

const Array2D &	data () const
	Access Chebyshev coefficients as 2-dimensional array with temperature and pressure dimensions corresponding to rows and columns, respectively.

void	setData (const Array2D &coeffs)
	Set the Chebyshev coefficients as 2-dimensional array.

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
double	m_log10P = NAN
	value detecting updates

double	Tmin_

double	Tmax_
	valid temperature range

double	Pmin_

double	Pmax_
	valid pressure range

double	TrNum_

double	TrDen_
	terms appearing in the reduced temperature

double	PrNum_

double	PrDen_
	terms appearing in the reduced pressure

Array2D	m_coeffs
	< coefficient array

vector< double >	dotProd_
	dot product of coeffs with the reduced pressure polynomial

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

◆ ChebyshevRate() [1/3]

ChebyshevRate ( )

default

Default constructor.

◆ ChebyshevRate() [2/3]

ChebyshevRate	(	double	Tmin,
		double	Tmax,
		double	Pmin,
		double	Pmax,
		const Array2D &	coeffs
	)

Constructor directly from coefficient array.

Parameters

Tmin	Minimum temperature [K]
Tmax	Maximum temperature [K]
Pmin	Minimum pressure [Pa]
Pmax	Maximum pressure [Pa]
coeffs	Coefficient array dimensioned `nT` by `nP` where `nT` and `nP` are the number of temperatures and pressures used in the fit, respectively.

Definition at line 50 of file ChebyshevRate.cpp.

◆ ChebyshevRate() [3/3]

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

Definition at line 57 of file ChebyshevRate.cpp.

Member Function Documentation

◆ newMultiRate()

unique_ptr< MultiRateBase > newMultiRate ( ) const

inlineoverridevirtual

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::ChebyshevRate::newMultiRate

unique_ptr< MultiRateBase > newMultiRate() const override

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

Definition ChebyshevRate.h:112

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

Reimplemented from ReactionRate.

Definition at line 112 of file ChebyshevRate.h.

◆ type()

const string type ( ) const

inlineoverridevirtual

String identifying reaction rate specialization.

Implements ReactionRate.

Definition at line 116 of file ChebyshevRate.h.

◆ setParameters()

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

overridevirtual

Perform object setup based on AnyMap node information.

Parameters

node	AnyMap containing rate information
rate_units	Unit definitions specific to rate information

Reimplemented from ReactionRate.

Definition at line 63 of file ChebyshevRate.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 126 of file ChebyshevRate.cpp.

◆ validate()

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

overridevirtual

Validate the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 160 of file ChebyshevRate.cpp.

◆ updateFromStruct()

void updateFromStruct ( const ChebyshevData & shared_data )

inline

Update information specific to reaction.

Parameters

shared_data data shared by all reactions of a given type

Definition at line 133 of file ChebyshevRate.h.

◆ evalFromStruct()

double evalFromStruct ( const ChebyshevData & shared_data )

inline

Evaluate reaction rate.

Parameters

shared_data data shared by all reactions of a given type

Definition at line 158 of file ChebyshevRate.h.

◆ setLimits()

void setLimits	(	double	Tmin,
		double	Tmax,
		double	Pmin,
		double	Pmax
	)

Set limits for ChebyshevRate object.

Parameters

Tmin	Minimum temperature [K]
Tmax	Maximum temperature [K]
Pmin	Minimum pressure [Pa]
Pmax	Maximum pressure [Pa]

Definition at line 96 of file ChebyshevRate.cpp.

◆ Tmin()

double Tmin ( ) const

inline

Minimum valid temperature [K].

Definition at line 183 of file ChebyshevRate.h.

◆ Tmax()

double Tmax ( ) const

inline

Maximum valid temperature [K].

Definition at line 188 of file ChebyshevRate.h.

◆ Pmin()

double Pmin ( ) const

inline

Minimum valid pressure [Pa].

Definition at line 193 of file ChebyshevRate.h.

◆ Pmax()

double Pmax ( ) const

inline

Maximum valid pressure [Pa].

Definition at line 198 of file ChebyshevRate.h.

◆ nPressure()

size_t nPressure ( ) const

inline

Number of points in the pressure direction.

Definition at line 203 of file ChebyshevRate.h.

◆ nTemperature()

size_t nTemperature ( ) const

inline

Number of points in the temperature direction.

Definition at line 208 of file ChebyshevRate.h.

◆ data()

const Array2D & data ( ) const

inline

Access Chebyshev coefficients as 2-dimensional array with temperature and pressure dimensions corresponding to rows and columns, respectively.

Definition at line 214 of file ChebyshevRate.h.

◆ setData()

void setData ( const Array2D & coeffs )

Set the Chebyshev coefficients as 2-dimensional array.

Definition at line 114 of file ChebyshevRate.cpp.

Member Data Documentation

◆ m_log10P

double m_log10P = NAN

protected

value detecting updates

Definition at line 222 of file ChebyshevRate.h.

◆ Tmin_

double Tmin_

protected

Definition at line 223 of file ChebyshevRate.h.

◆ Tmax_

double Tmax_

protected

valid temperature range

Definition at line 223 of file ChebyshevRate.h.

◆ Pmin_

double Pmin_

protected

Definition at line 224 of file ChebyshevRate.h.

◆ Pmax_

double Pmax_

protected

valid pressure range

Definition at line 224 of file ChebyshevRate.h.

◆ TrNum_

double TrNum_

protected

Definition at line 225 of file ChebyshevRate.h.

◆ TrDen_

double TrDen_

protected

terms appearing in the reduced temperature

Definition at line 225 of file ChebyshevRate.h.

◆ PrNum_

double PrNum_

protected

Definition at line 226 of file ChebyshevRate.h.

◆ PrDen_

double PrDen_

protected

terms appearing in the reduced pressure

Definition at line 226 of file ChebyshevRate.h.

◆ m_coeffs

Array2D m_coeffs

protected

< coefficient array

Definition at line 228 of file ChebyshevRate.h.

◆ dotProd_

vector<double> dotProd_

protected

dot product of coeffs with the reduced pressure polynomial

Definition at line 229 of file ChebyshevRate.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

◆ ChebyshevRate() [1/3]

◆ ChebyshevRate() [2/3]

◆ ChebyshevRate() [3/3]

Member Function Documentation

◆ newMultiRate()

◆ type()

◆ setParameters()

◆ getParameters()

◆ validate()

◆ updateFromStruct()

◆ evalFromStruct()

◆ setLimits()

◆ Tmin()

◆ Tmax()

◆ Pmin()

◆ Pmax()

◆ nPressure()

◆ nTemperature()

◆ data()

◆ setData()

Member Data Documentation

◆ m_log10P

◆ Tmin_

◆ Tmax_

◆ Pmin_

◆ Pmax_

◆ TrNum_

◆ TrDen_

◆ PrNum_

◆ PrDen_

◆ m_coeffs

◆ dotProd_