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

#include <InterfaceRate.h>

Inheritance diagram for InterfaceData:

Collaboration diagram for InterfaceData:

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

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

virtual void	update (double T, const vector_fp &values) override
	Update data container based on temperature T and a vector parameter extra More...

virtual void	perturbTemperature (double deltaT)

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

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

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

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

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

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

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

Public Member Functions inherited from ReactionData
void	perturbTemperature (double deltaT)
	Perturb temperature of data container. More...

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

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

Public Attributes
double	sqrtT
	square root of temperature More...

vector_fp	coverages
	surface coverages More...

vector_fp	logCoverages
	logarithm of surface coverages More...

vector_fp	electricPotentials
	electric potentials of phases More...

vector_fp	standardChemPotentials
	standard state chemical potentials More...

vector_fp	standardConcentrations
	standard state concentrations More...

Public Attributes inherited from BlowersMaselData
bool	ready
	boolean indicating whether vectors are accessible More...

double	density
	used to determine if updates are needed More...

vector_fp	partialMolarEnthalpies
	partial molar enthalpies More...

Public Attributes inherited from ReactionData
double	temperature
	temperature More...

double	logT
	logarithm of temperature More...

double	recipT
	inverse of temperature More...

Additional Inherited Members
Protected Attributes inherited from BlowersMaselData
int	m_state_mf_number
	integer that is incremented when composition changes More...

Protected Attributes inherited from ReactionData
double	m_temperature_buf
	buffered temperature More...

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 39 of file InterfaceRate.h.

Constructor & Destructor Documentation

◆ InterfaceData()

InterfaceData ( )

Definition at line 16 of file InterfaceRate.cpp.

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 48 of file InterfaceRate.cpp.

References Kinetics::nPhases(), Phase::stateMFNumber(), and Kinetics::thermo().

◆ 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 21 of file InterfaceRate.cpp.

◆ update() [3/9]

void update	(	double	T,
		const vector_fp &	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 ReactionData.

Definition at line 27 of file InterfaceRate.cpp.

◆ perturbTemperature()

void perturbTemperature ( double deltaT )

virtual

Definition at line 92 of file InterfaceRate.cpp.

◆ resize()

virtual 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 53 of file InterfaceRate.h.

References InterfaceData::coverages, InterfaceData::electricPotentials, InterfaceData::logCoverages, BlowersMaselData::partialMolarEnthalpies, BlowersMaselData::ready, InterfaceData::standardChemPotentials, and InterfaceData::standardConcentrations.

◆ 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.

References ReactionData::logT, ReactionData::m_temperature_buf, ReactionData::recipT, and ReactionData::temperature.

◆ 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_fp &	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

square root of temperature

Definition at line 63 of file InterfaceRate.h.

◆ coverages

vector_fp coverages

surface coverages

Definition at line 65 of file InterfaceRate.h.

Referenced by InterfaceData::resize(), and InterfaceRateBase::updateFromStruct().

◆ logCoverages

vector_fp logCoverages

logarithm of surface coverages

Definition at line 66 of file InterfaceRate.h.

Referenced by InterfaceData::resize(), and InterfaceRateBase::updateFromStruct().

◆ electricPotentials

vector_fp electricPotentials

electric potentials of phases

Definition at line 67 of file InterfaceRate.h.

Referenced by InterfaceData::resize(), and InterfaceRateBase::updateFromStruct().

◆ standardChemPotentials

vector_fp standardChemPotentials

standard state chemical potentials

Definition at line 68 of file InterfaceRate.h.

Referenced by InterfaceData::resize(), and InterfaceRateBase::updateFromStruct().

◆ standardConcentrations

vector_fp standardConcentrations

standard state concentrations

Definition at line 69 of file InterfaceRate.h.

Referenced by InterfaceData::resize(), and InterfaceRateBase::updateFromStruct().

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

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ InterfaceData()

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