Data container holding shared data for reaction rate specification with interfaces. More...

#include <InterfaceRate.h>

Inheritance diagram for InterfaceData:

Detailed Description

Data container holding shared data for reaction rate specification with interfaces.

The data container InterfaceData holds precalculated data common to InterfaceRate and StickingRate objects.

The data container inherits from BlowersMaselData, where density is used to hold the site density [kmol/m^2].

Definition at line 29 of file InterfaceRate.h.

Public Member Functions
bool	update (const ThermoPhase &bulk, const Kinetics &kin) override
	Update data container based on thermodynamic phase state.

void	update (double T) override
	Update data container based on temperature T

void	update (double T, const vector< double > &values) override
	Update data container based on temperature T and a vector parameter extra

virtual void	perturbTemperature (double deltaT)

void	resize (size_t nSpecies, size_t nReactions, size_t nPhases) override
	Update number of species, reactions and phases.

void	update (double T) override
	Update data container based on temperature T

bool	update (const ThermoPhase &phase, const Kinetics &kin) override
	Update data container based on thermodynamic phase state.

virtual void	update (double T)
	Update data container based on temperature T

virtual void	update (double T, double extra)
	Update data container based on temperature T and an extra parameter.

virtual void	update (double T, const vector< double > &extra)
	Update data container based on temperature T and a vector parameter extra

virtual bool	update (const ThermoPhase &phase, const Kinetics &kin)=0
	Update data container based on thermodynamic phase state.

void	update (double T) override
	Update data container based on temperature T

bool	update (const ThermoPhase &phase, const Kinetics &kin) override
	Update data container based on thermodynamic phase state.

void	resize (size_t nSpecies, size_t nReactions, size_t nPhases) override
	Update number of species, reactions and phases.

virtual void	update (double T)
	Update data container based on temperature T

virtual void	update (double T, double extra)
	Update data container based on temperature T and an extra parameter.

virtual void	update (double T, const vector< double > &extra)
	Update data container based on temperature T and a vector parameter extra

virtual bool	update (const ThermoPhase &phase, const Kinetics &kin)=0
	Update data container based on thermodynamic phase state.

Public Member Functions inherited from ReactionData
virtual void	update (double T)
	Update data container based on temperature T

virtual void	update (double T, double extra)
	Update data container based on temperature T and an extra parameter.

virtual void	update (double T, const vector< double > &extra)
	Update data container based on temperature T and a vector parameter extra

virtual bool	update (const ThermoPhase &phase, const Kinetics &kin)=0
	Update data container based on thermodynamic phase state.

void	perturbTemperature (double deltaT)
	Perturb temperature of data container.

virtual void	restore ()
	Restore data container after a perturbation.

virtual void	resize (size_t nSpecies, size_t nReactions, size_t nPhases)
	Update number of species, reactions and phases.

virtual void	invalidateCache ()
	Force shared data and reaction rates to be updated next time.

Public Attributes
double	sqrtT = NAN
	square root of temperature

vector< double >	coverages
	surface coverages

vector< double >	logCoverages
	logarithm of surface coverages

vector< double >	electricPotentials
	electric potentials of phases

vector< double >	standardChemPotentials
	standard state chemical potentials

vector< double >	standardConcentrations
	standard state concentrations

Public Attributes inherited from BlowersMaselData
bool	ready = false
	boolean indicating whether vectors are accessible

double	density = NAN
	used to determine if updates are needed

vector< double >	partialMolarEnthalpies
	partial molar enthalpies

Public Attributes inherited from ReactionData
double	temperature = 1.0
	temperature

double	logT = 0.0
	logarithm of temperature

double	recipT = 1.0
	inverse of temperature

Additional Inherited Members
Protected Attributes inherited from BlowersMaselData
int	m_state_mf_number = -1
	integer that is incremented when composition changes

Protected Attributes inherited from ReactionData
double	m_temperature_buf = -1.0
	buffered temperature

Member Function Documentation

◆ update() [1/9]

bool update	(	const ThermoPhase &	phase,
		const Kinetics &	kin
	)

overridevirtual

Update data container based on thermodynamic phase state.

This update mechanism is used by Kinetics reaction rate evaluators.

Returns: A boolean element indicating whether the evalFromStruct method needs to be called (assuming previously-calculated values were cached)

Reimplemented from BlowersMaselData.

Definition at line 44 of file InterfaceRate.cpp.

◆ update() [2/9]

void update ( double T )

overridevirtual

Update data container based on temperature T

Only used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

Reimplemented from BlowersMaselData.

Definition at line 17 of file InterfaceRate.cpp.

◆ update() [3/9]

void update	(	double	T,
		const vector< double > &	extra
	)

overridevirtual

Update data container based on temperature T and a vector parameter extra

Only used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from BlowersMaselData.

Definition at line 23 of file InterfaceRate.cpp.

◆ perturbTemperature()

void perturbTemperature ( double deltaT )

virtual

Definition at line 87 of file InterfaceRate.cpp.

◆ resize()

void resize	(	size_t	nSpecies,
		size_t	nReactions,
		size_t	nPhases
	)

inlineoverridevirtual

Update number of species, reactions and phases.

Reimplemented from BlowersMaselData.

Definition at line 43 of file InterfaceRate.h.

◆ update() [4/9]

void update ( double T )

overridevirtual

Update data container based on temperature T

Only used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

Reimplemented from BlowersMaselData.

Definition at line 23 of file BlowersMaselRate.cpp.

◆ update() [5/9]

bool update	(	const ThermoPhase &	phase,
		const Kinetics &	kin
	)

overridevirtual

Update data container based on thermodynamic phase state.

This update mechanism is used by Kinetics reaction rate evaluators.

Returns: A boolean element indicating whether the evalFromStruct method needs to be called (assuming previously-calculated values were cached)

Reimplemented from BlowersMaselData.

Definition at line 24 of file BlowersMaselRate.cpp.

◆ update() [6/9]

virtual void update ( double T )

inlinevirtual

Update data container based on temperature T

Only used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

Reimplemented from BlowersMaselData.

Definition at line 25 of file ReactionData.h.

◆ update() [7/9]

virtual void update	(	double	T,
		double	extra
	)

inlinevirtual

Update data container based on temperature T and an extra parameter.

Only used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

Reimplemented from BlowersMaselData.

Definition at line 25 of file ReactionData.h.

◆ update() [8/9]

virtual void update	(	double	T,
		const vector< double > &	extra
	)

inlinevirtual

Update data container based on temperature T and a vector parameter extra

Only used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from BlowersMaselData.

Definition at line 25 of file ReactionData.h.

◆ update() [9/9]

virtual bool update	(	const ThermoPhase &	phase,
		const Kinetics &	kin
	)

virtual

Update data container based on thermodynamic phase state.

This update mechanism is used by Kinetics reaction rate evaluators.

Returns: A boolean element indicating whether the evalFromStruct method needs to be called (assuming previously-calculated values were cached)

Reimplemented from BlowersMaselData.

Member Data Documentation

◆ sqrtT

double sqrtT = NAN

square root of temperature

Definition at line 53 of file InterfaceRate.h.

◆ coverages

vector<double> coverages

surface coverages

Definition at line 55 of file InterfaceRate.h.

◆ logCoverages

vector<double> logCoverages

logarithm of surface coverages

Definition at line 56 of file InterfaceRate.h.

◆ electricPotentials

vector<double> electricPotentials

electric potentials of phases

Definition at line 57 of file InterfaceRate.h.

◆ standardChemPotentials

vector<double> standardChemPotentials

standard state chemical potentials

Definition at line 58 of file InterfaceRate.h.

◆ standardConcentrations

vector<double> standardConcentrations

standard state concentrations

Definition at line 59 of file InterfaceRate.h.

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

Detailed Description

Public Member Functions

Public Attributes

Additional Inherited Members

Member Function Documentation

◆ update() [1/9]

◆ update() [2/9]

◆ update() [3/9]

◆ perturbTemperature()

◆ resize()

◆ update() [4/9]

◆ update() [5/9]

◆ update() [6/9]

◆ update() [7/9]

◆ update() [8/9]

◆ update() [9/9]

Member Data Documentation

◆ sqrtT

◆ coverages

◆ logCoverages

◆ electricPotentials

◆ standardChemPotentials

◆ standardConcentrations