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:

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Collaboration diagram for ChebyshevRate:

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

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

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

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

const std::string	type () const
	String identifying reaction rate specialization. More...

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

void	getParameters (AnyMap &rateNode, const Units &rate_units) const

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

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

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

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

void	setup (double Tmin, double Tmax, double Pmin, double Pmax, const Array2D &coeffs)
	Set up ChebyshevRate object. More...

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

void	update_C (const double *c)
	Update concentration-dependent parts of the rate coefficient. More...

double	updateRC (double logT, double recipT) const
	Update the value the rate constant. More...

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

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

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

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

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

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

const vector_fp &	coeffs () const
	Access the ChebyshevRate coefficients. More...

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

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

Public Member Functions inherited from ReactionRate
	ReactionRate (const ReactionRate &other)

ReactionRate &	operator= (const ReactionRate &other)

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

virtual void	check (const std::string &equation, const AnyMap &node)
	Check basic syntax and settings of reaction rate expression. 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
double	m_log10P
	value detecting updates More...

double	Tmin_

double	Tmax_
	valid temperature range More...

double	Pmin_

double	Pmax_
	valid pressure range More...

double	TrNum_

double	TrDen_
	terms appearing in the reduced temperature More...

double	PrNum_

double	PrDen_
	terms appearing in the reduced pressure More...

Array2D	m_coeffs
	< coefficient array More...

vector_fp	chebCoeffs_
	Chebyshev coefficients, length nP * nT. More...

vector_fp	dotProd_
	dot product of chebCoeffs with the reduced pressure polynomial 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

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:

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

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

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

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

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 89 of file ChebyshevRate.h.

Constructor & Destructor Documentation

◆ ChebyshevRate() [1/3]

ChebyshevRate ( )

inline

Default constructor.

Definition at line 93 of file ChebyshevRate.h.

◆ 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.

References ChebyshevRate::coeffs(), ChebyshevRate::Pmax(), ChebyshevRate::Pmin(), ChebyshevRate::setData(), ChebyshevRate::setLimits(), ChebyshevRate::Tmax(), and ChebyshevRate::Tmin().

◆ ChebyshevRate() [3/3]

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

inline

Definition at line 108 of file ChebyshevRate.h.

Member Function Documentation

◆ newMultiRate()

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 unique_ptr<MultiRateBase>(new MultiRate<RateType, DataType>);

Cantera::ChebyshevRate::newMultiRate

unique_ptr< MultiRateBase > newMultiRate() const

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

Definition: ChebyshevRate.h:114

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 114 of file ChebyshevRate.h.

◆ type()

const std::string type ( ) const

inlinevirtual

String identifying reaction rate specialization.

Implements ReactionRate.

Definition at line 119 of file ChebyshevRate.h.

Referenced by ChebyshevRate::getParameters().

◆ setParameters()

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

virtual

Perform object setup based on AnyMap node information.

Parameters

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

Reimplemented from ReactionRate.

Definition at line 57 of file ChebyshevRate.cpp.

References ChebyshevRate::coeffs(), UnitSystem::convert(), UnitSystem::convertTo(), Units::factor(), AnyMap::hasKey(), ChebyshevRate::m_rate_units, UnitStack::product(), ChebyshevRate::setData(), ChebyshevRate::setLimits(), and AnyMap::units().

◆ getParameters() [1/2]

void getParameters	(	AnyMap &	rateNode,
		const Units &	rate_units
	)		const

inline

Definition at line 127 of file ChebyshevRate.h.

◆ getParameters() [2/2]

void getParameters ( AnyMap & node ) const

virtual

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 139 of file ChebyshevRate.cpp.

References ChebyshevRate::coeffs(), Array2D::data(), Units::factor(), ChebyshevRate::m_coeffs, ChebyshevRate::m_rate_units, Array2D::nColumns(), Array2D::nRows(), ChebyshevRate::Pmax(), ChebyshevRate::Pmin(), ChebyshevRate::Tmax(), ChebyshevRate::Tmin(), and ChebyshevRate::type().

◆ validate()

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

virtual

Validate the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 174 of file ChebyshevRate.cpp.

References Array2D::data(), and ChebyshevRate::m_coeffs.

◆ 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 139 of file ChebyshevRate.h.

References ChebyshevData::log10P, ChebyshevRate::m_log10P, and ChebyshevRate::update_C().

◆ 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 149 of file ChebyshevRate.h.

References ReactionData::recipT, and ChebyshevRate::updateRC().

◆ setup()

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

Set up ChebyshevRate object.

Deprecated:: Deprecated in Cantera 2.6. Replaceable with

See also: setLimits() and; setCoeffs().

Definition at line 95 of file ChebyshevRate.cpp.

References ChebyshevRate::coeffs(), ChebyshevRate::Pmax(), ChebyshevRate::Pmin(), ChebyshevRate::setData(), ChebyshevRate::setLimits(), ChebyshevRate::Tmax(), ChebyshevRate::Tmin(), and Cantera::warn_deprecated().

◆ 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 104 of file ChebyshevRate.cpp.

References ChebyshevRate::Pmax(), ChebyshevRate::Pmax_, ChebyshevRate::Pmin(), ChebyshevRate::PrDen_, ChebyshevRate::Tmax(), ChebyshevRate::Tmax_, ChebyshevRate::Tmin(), and ChebyshevRate::TrDen_.

Referenced by ChebyshevRate::ChebyshevRate(), ChebyshevRate::setParameters(), and ChebyshevRate::setup().

◆ update_C()

void update_C ( const double * c )

inline

Update concentration-dependent parts of the rate coefficient.

Parameters

c	base-10 logarithm of the pressure in Pa

Deprecated:: To be removed after Cantera 2.6. Implementation will be moved to the updateFromStruct() method.

Definition at line 174 of file ChebyshevRate.h.

References ChebyshevRate::dotProd_, ChebyshevRate::m_coeffs, ChebyshevRate::m_log10P, Array2D::nColumns(), Array2D::nRows(), and ChebyshevRate::PrDen_.

Referenced by ChebyshevRate::updateFromStruct().

◆ updateRC()

double updateRC	(	double	logT,
		double	recipT
	)		const

inline

Update the value the rate constant.

This function returns the actual value of the rate constant.

Deprecated:: To be removed after Cantera 2.6. Implementation will be moved to the evalFromStruct() method.

Definition at line 200 of file ChebyshevRate.h.

References ChebyshevRate::dotProd_, ChebyshevRate::m_coeffs, Array2D::nRows(), and ChebyshevRate::TrDen_.

Referenced by ChebyshevRate::evalFromStruct().

◆ Tmin()

double Tmin ( ) const

inline

Minimum valid temperature [K].

Definition at line 216 of file ChebyshevRate.h.

Referenced by ChebyshevRate::ChebyshevRate(), ChebyshevRate::getParameters(), ChebyshevRate::setLimits(), and ChebyshevRate::setup().

◆ Tmax()

double Tmax ( ) const

inline

Maximum valid temperature [K].

Definition at line 221 of file ChebyshevRate.h.

References ChebyshevRate::Tmax_.

Referenced by ChebyshevRate::ChebyshevRate(), ChebyshevRate::getParameters(), ChebyshevRate::setLimits(), and ChebyshevRate::setup().

◆ Pmin()

double Pmin ( ) const

inline

Minimum valid pressure [Pa].

Definition at line 226 of file ChebyshevRate.h.

Referenced by ChebyshevRate::ChebyshevRate(), ChebyshevRate::getParameters(), ChebyshevRate::setLimits(), and ChebyshevRate::setup().

◆ Pmax()

double Pmax ( ) const

inline

Maximum valid pressure [Pa].

Definition at line 231 of file ChebyshevRate.h.

References ChebyshevRate::Pmax_.

Referenced by ChebyshevRate::ChebyshevRate(), ChebyshevRate::getParameters(), ChebyshevRate::setLimits(), and ChebyshevRate::setup().

◆ nPressure()

size_t nPressure ( ) const

inline

Number of points in the pressure direction.

Definition at line 236 of file ChebyshevRate.h.

References ChebyshevRate::m_coeffs, and Array2D::nColumns().

◆ nTemperature()

size_t nTemperature ( ) const

inline

Number of points in the temperature direction.

Definition at line 241 of file ChebyshevRate.h.

References ChebyshevRate::m_coeffs, and Array2D::nRows().

◆ coeffs()

const vector_fp & coeffs ( ) const

inline

Access the ChebyshevRate coefficients.

\( \alpha_{t,p} = \mathrm{coeffs}[N_P*t + p] \) where \( 0 <= t < N_T \) and \( 0 <= p < N_P \).

Deprecated:: To be removed after Cantera 2.6. Replaceable by

See also: data().

Definition at line 252 of file ChebyshevRate.h.

References ChebyshevRate::chebCoeffs_, and Cantera::warn_deprecated().

Referenced by ChebyshevRate::ChebyshevRate(), ChebyshevRate::getParameters(), ChebyshevRate::setData(), ChebyshevRate::setParameters(), and ChebyshevRate::setup().

◆ 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 260 of file ChebyshevRate.h.

References ChebyshevRate::m_coeffs.

◆ setData()

void setData ( const Array2D & coeffs )

Set the Chebyshev coefficients as 2-dimensional array.

Definition at line 122 of file ChebyshevRate.cpp.

References ChebyshevRate::chebCoeffs_, ChebyshevRate::coeffs(), ChebyshevRate::dotProd_, ChebyshevRate::m_coeffs, Array2D::nColumns(), and Array2D::nRows().

Referenced by ChebyshevRate::ChebyshevRate(), ChebyshevRate::setParameters(), and ChebyshevRate::setup().

Member Data Documentation

◆ m_log10P

double m_log10P

protected

value detecting updates

Definition at line 268 of file ChebyshevRate.h.

Referenced by ChebyshevRate::update_C(), and ChebyshevRate::updateFromStruct().

◆ Tmin_

double Tmin_

protected

Definition at line 269 of file ChebyshevRate.h.

◆ Tmax_

double Tmax_

protected

valid temperature range

Definition at line 269 of file ChebyshevRate.h.

Referenced by ChebyshevRate::setLimits(), and ChebyshevRate::Tmax().

◆ Pmin_

double Pmin_

protected

Definition at line 270 of file ChebyshevRate.h.

◆ Pmax_

double Pmax_

protected

valid pressure range

Definition at line 270 of file ChebyshevRate.h.

Referenced by ChebyshevRate::Pmax(), and ChebyshevRate::setLimits().

◆ TrNum_

double TrNum_

protected

Definition at line 271 of file ChebyshevRate.h.

◆ TrDen_

double TrDen_

protected

terms appearing in the reduced temperature

Definition at line 271 of file ChebyshevRate.h.

Referenced by ChebyshevRate::setLimits(), and ChebyshevRate::updateRC().

◆ PrNum_

double PrNum_

protected

Definition at line 272 of file ChebyshevRate.h.

◆ PrDen_

double PrDen_

protected

terms appearing in the reduced pressure

Definition at line 272 of file ChebyshevRate.h.

Referenced by ChebyshevRate::setLimits(), and ChebyshevRate::update_C().

◆ m_coeffs

Array2D m_coeffs

protected

< coefficient array

Definition at line 274 of file ChebyshevRate.h.

Referenced by ChebyshevRate::data(), ChebyshevRate::getParameters(), ChebyshevRate::nPressure(), ChebyshevRate::nTemperature(), ChebyshevRate::setData(), ChebyshevRate::update_C(), ChebyshevRate::updateRC(), and ChebyshevRate::validate().

◆ chebCoeffs_

vector_fp chebCoeffs_

protected

Chebyshev coefficients, length nP * nT.

Definition at line 275 of file ChebyshevRate.h.

Referenced by ChebyshevRate::coeffs(), and ChebyshevRate::setData().

◆ dotProd_

vector_fp dotProd_

protected

dot product of chebCoeffs with the reduced pressure polynomial

Definition at line 276 of file ChebyshevRate.h.

Referenced by ChebyshevRate::setData(), ChebyshevRate::update_C(), and ChebyshevRate::updateRC().

◆ m_rate_units

Units m_rate_units

protected

Reaction rate units.

Definition at line 278 of file ChebyshevRate.h.

Referenced by ChebyshevRate::getParameters(), and ChebyshevRate::setParameters().

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

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ChebyshevRate() [1/3]

◆ ChebyshevRate() [2/3]

◆ ChebyshevRate() [3/3]

Member Function Documentation

◆ newMultiRate()

◆ type()

◆ setParameters()

◆ getParameters() [1/2]

◆ getParameters() [2/2]

◆ validate()

◆ updateFromStruct()

◆ evalFromStruct()

◆ setup()

◆ setLimits()

◆ update_C()

◆ updateRC()

◆ Tmin()

◆ Tmax()

◆ Pmin()

◆ Pmax()

◆ nPressure()

◆ nTemperature()

◆ coeffs()

◆ data()

◆ setData()

Member Data Documentation

◆ m_log10P

◆ Tmin_

◆ Tmax_

◆ Pmin_

◆ Pmax_

◆ TrNum_

◆ TrDen_

◆ PrNum_

◆ PrDen_

◆ m_coeffs

◆ chebCoeffs_

◆ dotProd_

◆ m_rate_units