InterfaceData Struct Reference

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, span< const double > values) override
	Update data container based on temperature T and a vector parameter extra.
virtual void	perturbTemperature (double deltaT)
void	resize (Kinetics &kin) override
	Update array sizes that depend on number of species, reactions and phases.
virtual void	update (double T, double extra)
	Update data container based on temperature T and an extra parameter.
Public Member Functions inherited from ReactionData
void	perturbTemperature (double deltaT)
	Perturb temperature of data container.
virtual void	restore ()
	Restore data container after a perturbation.
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() [1/4]

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() [2/4]

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() [3/4]

void update ( double T, span< const 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 89 of file InterfaceRate.cpp.

resize()

void resize ( Kinetics & kin )

overridevirtual

Update array sizes that depend on number of species, reactions and phases.

Reimplemented from BlowersMaselData.

Definition at line 94 of file InterfaceRate.cpp.

update() [4/4]

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.

Member Data Documentation

sqrtT

double sqrtT = NAN

square root of temperature

Definition at line 39 of file InterfaceRate.h.

coverages

vector<double> coverages

surface coverages

Definition at line 40 of file InterfaceRate.h.

logCoverages

vector<double> logCoverages

logarithm of surface coverages

Definition at line 41 of file InterfaceRate.h.

electricPotentials

vector<double> electricPotentials

electric potentials of phases

Definition at line 42 of file InterfaceRate.h.

standardChemPotentials

vector<double> standardChemPotentials

standard state chemical potentials

Definition at line 43 of file InterfaceRate.h.

standardConcentrations

vector<double> standardConcentrations

standard state concentrations

Definition at line 44 of file InterfaceRate.h.

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

• InterfaceRate.h
• InterfaceRate.cpp