Cantera  3.1.0a1
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InterfaceData Struct Reference

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

#include <InterfaceRate.h>

Inheritance diagram for InterfaceData:
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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: