Falloff.h Source File#
Falloff.h
Header for reaction rates that involve Arrhenius-type kinetics.
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
Arrhenius reaction rate type depends only on temperature.
Definition Arrhenius.h:170
double evalFromStruct(const FalloffData &shared_data)
Evaluate reaction rate.
Definition Falloff.h:157
void setAllowNegativePreExponentialFactor(bool value)
Set flag indicating whether negative A values are permitted.
Definition Falloff.h:190
virtual size_t nParameters() const
Returns the number of parameters used by this parameterization.
Definition Falloff.h:147
void setParameters(const AnyMap &node, const UnitStack &rate_units) override
Set parameters.
Definition Falloff.cpp:128
void setHighRate(const ArrheniusRate &high)
Set reaction rate in the high-pressure limit.
Definition Falloff.cpp:100
virtual void setFalloffCoeffs(const vector< double > &c)
Set coefficients of the falloff parameterization.
Definition Falloff.cpp:113
void validate(const string &equation, const Kinetics &kin) override
Validate the reaction rate expression.
Definition Falloff.cpp:193
double evalF(double T, double conc3b)
Evaluate falloff function at current conditions.
Definition Falloff.h:128
bool chemicallyActivated() const
Get flag indicating whether reaction is chemically activated.
Definition Falloff.h:195
virtual void updateTemp(double T, double *work) const
Update the temperature-dependent portions of the falloff function, if any, and store them in the 'wor...
Definition Falloff.h:112
bool allowNegativePreExponentialFactor() const
Get flag indicating whether negative A values are permitted.
Definition Falloff.h:185
void check(const string &equation) override
Check basic syntax and settings of reaction rate expression.
Definition Falloff.cpp:178
virtual void getFalloffCoeffs(vector< double > &c) const
Retrieve coefficients of the falloff parameterization.
Definition Falloff.cpp:123
const string type() const override
String identifying reaction rate specialization.
Definition Falloff.h:138
void setLowRate(const ArrheniusRate &low)
Set reaction rate in the low-pressure limit.
Definition Falloff.cpp:87
void setChemicallyActivated(bool activated)
Set flag indicating whether reaction is chemically activated.
Definition Falloff.h:200
unique_ptr< MultiRateBase > newMultiRate() const override
Create a rate evaluator for reactions of a particular derived type.
Definition Falloff.h:251
const string subType() const override
String identifying sub-type of reaction rate specialization.
Definition Falloff.h:255
Abstract base class for reaction rate definitions; this base class is used by user-facing APIs to acc...
Definition ReactionRate.h:49
double F(double pr, const double *work) const override
The falloff function.
Definition Falloff.cpp:400
unique_ptr< MultiRateBase > newMultiRate() const override
Create a rate evaluator for reactions of a particular derived type.
Definition Falloff.h:415
const string subType() const override
String identifying sub-type of reaction rate specialization.
Definition Falloff.h:439
void setParameters(const AnyMap &node, const UnitStack &rate_units) override
Set parameters.
Definition Falloff.cpp:407
void setFalloffCoeffs(const vector< double > &c) override
Set coefficients used by parameterization.
Definition Falloff.cpp:347
void updateTemp(double T, double *work) const override
Update the temperature parameters in the representation.
Definition Falloff.cpp:391
double m_d
parameter d in the 5-parameter SRI falloff function. Dimensionless.
Definition Falloff.h:461
double m_a
parameter a in the 5-parameter SRI falloff function. Dimensionless.
Definition Falloff.h:452
void getFalloffCoeffs(vector< double > &c) const override
Retrieve coefficients of the falloff parameterization.
Definition Falloff.cpp:377
double m_e
parameter d in the 5-parameter SRI falloff function. Dimensionless.
Definition Falloff.h:464
size_t nParameters() const override
Returns the number of parameters used by this parameterization.
Definition Falloff.h:443
Base class for a phase with thermodynamic properties.
Definition ThermoPhase.h:390
double F(double pr, const double *work) const override
The falloff function.
Definition Falloff.cpp:292
unique_ptr< MultiRateBase > newMultiRate() const override
Create a rate evaluator for reactions of a particular derived type.
Definition Falloff.h:315
const string subType() const override
String identifying sub-type of reaction rate specialization.
Definition Falloff.h:338
void setParameters(const AnyMap &node, const UnitStack &rate_units) override
Set parameters.
Definition Falloff.cpp:302
void setFalloffCoeffs(const vector< double > &c) override
Set coefficients used by parameterization.
Definition Falloff.cpp:233
void updateTemp(double T, double *work) const override
Update the temperature parameters in the representation.
Definition Falloff.cpp:283
double m_rt1
parameter 1/T_1 in the 4-parameter Troe falloff function. [K^-1]
Definition Falloff.h:358
double m_a
parameter a in the 4-parameter Troe falloff function. Dimensionless
Definition Falloff.h:352
void getFalloffCoeffs(vector< double > &c) const override
Retrieve coefficients of the falloff parameterization.
Definition Falloff.cpp:270
double m_rt3
parameter 1/T_3 in the 4-parameter Troe falloff function. [K^-1]
Definition Falloff.h:355
size_t nParameters() const override
Returns the number of parameters used by this parameterization.
Definition Falloff.h:342
double F(double pr, const double *work) const override
The falloff function.
Definition Falloff.cpp:491
unique_ptr< MultiRateBase > newMultiRate() const override
Create a rate evaluator for reactions of a particular derived type.
Definition Falloff.h:509
const string subType() const override
String identifying sub-type of reaction rate specialization.
Definition Falloff.h:532
void setParameters(const AnyMap &node, const UnitStack &rate_units) override
Set parameters.
Definition Falloff.cpp:501
void setFalloffCoeffs(const vector< double > &c) override
Set coefficients used by parameterization.
Definition Falloff.cpp:456
void updateTemp(double T, double *work) const override
Update the temperature parameters in the representation.
Definition Falloff.cpp:485
void getFalloffCoeffs(vector< double > &c) const override
Retrieve coefficients of the falloff parameterization.
Definition Falloff.cpp:474
size_t nParameters() const override
Returns the number of parameters used by this parameterization.
Definition Falloff.h:536
Data container holding shared data specific to Falloff rates.
Definition Falloff.h:21
void perturbThirdBodies(double deltaM)
Perturb third-body concentration vector of data container.
Definition Falloff.cpp:57
bool update(const ThermoPhase &phase, const Kinetics &kin) override
Update data container based on thermodynamic phase state.
Definition Falloff.cpp:38
void resize(size_t nSpecies, size_t nReactions, size_t nPhases) override
Update number of species, reactions and phases.
Definition Falloff.h:41
void invalidateCache() override
Force shared data and reaction rates to be updated next time.
Definition Falloff.h:47
Data container holding shared data used for ReactionRate calculation.
Definition ReactionData.h:27
virtual void update(double T)
Update data container based on temperature T
Definition ReactionData.h:36
virtual void invalidateCache()
Force shared data and reaction rates to be updated next time.
Definition ReactionData.h:106
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