InterfaceRate.cpp Source File#
InterfaceRate.cpp
Go to the documentation of this file.
Header for reaction rates that occur at interfaces.
Base class for kinetics managers and also contains the kineticsmgr module documentation (see Kinetics...
Header for a simple thermodynamics model of a surface phase derived from ThermoPhase,...
Header file for class ThermoPhase, the base class for phases with thermodynamic properties,...
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
bool hasKey(const string &key) const
Returns true if the map contains an item named key.
Definition AnyMap.cpp:1423
const UnitSystem & units() const
Return the default units that should be used to convert stored values.
Definition AnyMap.h:630
bool getBool(const string &key, bool default_) const
If key exists, return it as a bool, otherwise return default_.
Definition AnyMap.cpp:1515
const string & getString(const string &key, const string &default_) const
If key exists, return it as a string, otherwise return default_.
Definition AnyMap.cpp:1530
A wrapper for a variable whose type is determined at runtime.
Definition AnyMap.h:86
double & asDouble()
Return the held value as a double, if it is a double or a long int.
Definition AnyMap.cpp:824
Base class for exceptions thrown by Cantera classes.
Definition ctexceptions.h:66
Error thrown for problems processing information contained in an AnyMap or AnyValue.
Definition AnyMap.h:738
void setCoverageDependencies(const AnyMap &dependencies, const UnitSystem &units=UnitSystem())
Set coverage dependencies based on AnyMap node information.
Definition InterfaceRate.cpp:136
vector< pair< size_t, double > > m_stoichCoeffs
Pairs of species index and multipliers to calculate enthalpy change.
Definition InterfaceRate.h:255
vector< double > m_ac
Vector holding coverage-specific exponential dependence.
Definition InterfaceRate.h:245
void setParameters(const AnyMap &node)
Perform object setup based on AnyMap node information.
Definition InterfaceRate.cpp:106
void setSpecies(const vector< string > &species)
Set association with an ordered list of all species associated with a given Kinetics object.
Definition InterfaceRate.cpp:214
double m_prodStandardConcentrations
Products of standard concentrations.
Definition InterfaceRate.h:239
double m_deltaGibbs0_RT
Normalized standard state Gibbs free energy change.
Definition InterfaceRate.h:238
virtual void addCoverageDependence(const string &sp, double a, double m, const vector< double > &e)
Add a coverage dependency for species sp, with exponential dependence a, power-law exponent m,...
Definition InterfaceRate.cpp:199
void getCoverageDependencies(AnyMap &dependencies) const
Store parameters needed to reconstruct coverage dependencies.
Definition InterfaceRate.cpp:180
vector< double > m_mc
Vector holding coverage-specific power-law exponents.
Definition InterfaceRate.h:251
map< size_t, size_t > m_indices
Map from coverage dependencies stored in this object to the index of the coverage species in the Kine...
Definition InterfaceRate.h:243
vector< pair< size_t, double > > m_netCharges
Pairs of phase index and net electric charges (same order as m_stoichCoeffs)
Definition InterfaceRate.h:258
void getParameters(AnyMap &node) const
Store parameters needed to reconstruct an identical object.
Definition InterfaceRate.cpp:119
vector< vector< double > > m_ec
Vector holding coverage-specific activation energy dependence as a 5-membered array of polynomial coe...
Definition InterfaceRate.h:249
void setContext(const Reaction &rxn, const Kinetics &kin)
Build rate-specific parameters based on Reaction and Kinetics context.
Definition InterfaceRate.cpp:279
void updateFromStruct(const InterfaceData &shared_data)
Update reaction rate parameters.
Definition InterfaceRate.cpp:228
double m_deltaPotential_RT
Normalized electric potential energy change.
Definition InterfaceRate.h:237
ThermoPhase & thermo(size_t n=0)
This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism.
Definition Kinetics.h:242
size_t nPhases() const
The number of phases participating in the reaction mechanism.
Definition Kinetics.h:184
size_t kineticsSpeciesIndex(size_t k, size_t n) const
The location of species k of phase n in species arrays.
Definition Kinetics.h:276
size_t speciesPhaseIndex(size_t k) const
This function takes as an argument the kineticsSpecies index (that is, the list index in the list of ...
Definition Kinetics.cpp:281
An error indicating that an unimplemented function has been called.
Definition ctexceptions.h:195
size_t speciesIndex(const string &name) const
Returns the index of a species named 'name' within the Phase object.
Definition Phase.cpp:129
const vector< string > & speciesNames() const
Return a const reference to the vector of species names.
Definition Phase.cpp:148
double charge(size_t k) const
Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the...
Definition Phase.h:538
Abstract base class which stores data about a reaction and its rate parameterization so that it can b...
Definition Reaction.h:25
bool usesElectrochemistry(const Kinetics &kin) const
Check whether reaction uses electrochemistry.
Definition Reaction.cpp:687
void setStickingParameters(const AnyMap &node)
Perform object setup based on AnyMap node information.
Definition InterfaceRate.cpp:316
void getStickingParameters(AnyMap &node) const
Store parameters needed to reconstruct an identical object.
Definition InterfaceRate.cpp:324
bool m_motzWise
boolean indicating whether Motz & Wise correction is used
Definition InterfaceRate.h:351
void setContext(const Reaction &rxn, const Kinetics &kin)
Build rate-specific parameters based on Reaction and Kinetics context.
Definition InterfaceRate.cpp:334
A simple thermodynamic model for a surface phase, assuming an ideal solution model.
Definition SurfPhase.h:98
Base class for a phase with thermodynamic properties.
Definition ThermoPhase.h:390
virtual double standardConcentration(size_t k=0) const
Return the standard concentration for the kth species.
Definition ThermoPhase.h:718
virtual string phaseOfMatter() const
String indicating the mechanical phase of the matter in this Phase.
Definition ThermoPhase.h:428
const AnyMap & input() const
Access input data associated with the phase description.
Definition ThermoPhase.cpp:1152
double convertActivationEnergy(double value, const string &src, const string &dest) const
Convert value from the units of src to the units of dest, allowing for the different dimensions that ...
Definition Units.cpp:673
void warn_user(const string &method, const string &msg, const Args &... args)
Print a user warning raised from method as CanteraWarning.
Definition global.h:267
const double Tiny
Small number to compare differences of mole fractions against.
Definition ct_defs.h:173
const U & getValue(const map< T, U > &m, const T &key, const U &default_val)
Const accessor for a value in a map.
Definition utilities.h:190
int m_state_mf_number
integer that is incremented when composition changes
Definition BlowersMaselRate.h:37
Data container holding shared data for reaction rate specification with interfaces.
Definition InterfaceRate.h:30
bool update(const ThermoPhase &bulk, const Kinetics &kin) override
Update data container based on thermodynamic phase state.
Definition InterfaceRate.cpp:44
vector< double > standardChemPotentials
standard state chemical potentials
Definition InterfaceRate.h:58
virtual void update(double T)
Update data container based on temperature T
Definition ReactionData.h:36
Various templated functions that carry out common vector and polynomial operations (see Templated Arr...
Generated by 1.9.7