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The Lindemann falloff parameterization. More...

#include <Falloff.h>

Inheritance diagram for LindemannRate:
[legend]

Detailed Description

The Lindemann falloff parameterization.

This class implements the trivial falloff function F = 1.0 [20].

Definition at line 271 of file Falloff.h.

Public Member Functions

 LindemannRate (const AnyMap &node, const UnitStack &rate_units={})
 
 LindemannRate (const ArrheniusRate &low, const ArrheniusRate &high, const vector< double > &c)
 
unique_ptr< MultiRateBasenewMultiRate () const override
 Create a rate evaluator for reactions of a particular derived type.
 
const string subType () const override
 String identifying sub-type of reaction rate specialization.
 
- Public Member Functions inherited from FalloffRate
 FalloffRate (const AnyMap &node, const UnitStack &rate_units={})
 
void init (const vector< double > &c)
 Initialize.
 
virtual void setFalloffCoeffs (const vector< double > &c)
 Set coefficients of the falloff parameterization.
 
virtual void getFalloffCoeffs (vector< double > &c) const
 Retrieve coefficients of the falloff parameterization.
 
virtual void updateTemp (double T, double *work) const
 Update the temperature-dependent portions of the falloff function, if any, and store them in the 'work' array.
 
virtual double F (double pr, const double *work) const
 The falloff function.
 
double evalF (double T, double conc3b)
 Evaluate falloff function at current conditions.
 
virtual size_t workSize () const
 The size of the work array required.
 
const string type () const override
 String identifying reaction rate specialization.
 
virtual size_t nParameters () const
 Returns the number of parameters used by this parameterization.
 
void setParameters (const AnyMap &node, const UnitStack &rate_units) override
 Set parameters.
 
virtual void getParameters (double *params) const
 Get the values of the parameters for this object.
 
void getParameters (AnyMap &node) const override
 Get parameters.
 
double evalFromStruct (const FalloffData &shared_data)
 Evaluate reaction rate.
 
void check (const string &equation) override
 Check basic syntax and settings of reaction rate expression.
 
void validate (const string &equation, const Kinetics &kin) override
 Validate the reaction rate expression.
 
bool allowNegativePreExponentialFactor () const
 Get flag indicating whether negative A values are permitted.
 
void setAllowNegativePreExponentialFactor (bool value)
 Set flag indicating whether negative A values are permitted.
 
bool chemicallyActivated () const
 Get flag indicating whether reaction is chemically activated.
 
void setChemicallyActivated (bool activated)
 Set flag indicating whether reaction is chemically activated.
 
ArrheniusRatelowRate ()
 Get reaction rate in the low-pressure limit.
 
void setLowRate (const ArrheniusRate &low)
 Set reaction rate in the low-pressure limit.
 
ArrheniusRatehighRate ()
 Get reaction rate in the high-pressure limit.
 
void setHighRate (const ArrheniusRate &high)
 Set reaction rate in the high-pressure limit.
 
- Public Member Functions inherited from ReactionRate
 ReactionRate (const ReactionRate &other)
 
ReactionRateoperator= (const ReactionRate &other)
 
virtual unique_ptr< MultiRateBasenewMultiRate () const
 Create a rate evaluator for reactions of a particular derived type.
 
virtual const string type () const =0
 String identifying reaction rate specialization.
 
virtual const string subType () const
 String identifying sub-type of reaction rate specialization.
 
virtual void setParameters (const AnyMap &node, const UnitStack &units)
 Set parameters.
 
AnyMap parameters () const
 Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function.
 
const UnitsconversionUnits () const
 Get the units for converting the leading term in the reaction rate expression.
 
virtual void setRateUnits (const UnitStack &rate_units)
 Set the units of the reaction rate expression.
 
virtual void check (const string &equation)
 Check basic syntax and settings of reaction rate expression.
 
void check (const string &equation, const AnyMap &node)
 Check basic syntax and settings of reaction rate expression.
 
virtual void validate (const string &equation, const Kinetics &kin)
 Validate the reaction rate expression.
 
virtual void validate (const string &equation)
 Validate the reaction rate expression (legacy call)
 
size_t rateIndex () const
 Reaction rate index within kinetics evaluator.
 
void setRateIndex (size_t idx)
 Set reaction rate index within kinetics evaluator.
 
virtual void setContext (const Reaction &rxn, const Kinetics &kin)
 Set context of reaction rate evaluation.
 
double eval (double T)
 Evaluate reaction rate based on temperature.
 
double eval (double T, double extra)
 Evaluate reaction rate based on temperature and an extra parameter.
 
double eval (double T, const vector< double > &extra)
 Evaluate reaction rate based on temperature and an extra vector parameter.
 
bool valid () const
 Get flag indicating whether reaction rate is set up correctly.
 
bool compositionDependent ()
 Boolean indicating whether rate has compositional dependence.
 
void setCompositionDependence (bool comp_dep)
 Set rate compositional dependence.
 

Additional Inherited Members

virtual void getParameters (AnyMap &node) const
 Get parameters.
 
- Protected Attributes inherited from FalloffRate
ArrheniusRate m_lowRate
 The reaction rate in the low-pressure limit.
 
ArrheniusRate m_highRate
 The reaction rate in the high-pressure limit.
 
bool m_chemicallyActivated = false
 Flag labeling reaction as chemically activated.
 
bool m_negativeA_ok = false
 Flag indicating whether negative A values are permitted.
 
double m_rc_low = NAN
 Evaluated reaction rate in the low-pressure limit.
 
double m_rc_high = NAN
 Evaluated reaction rate in the high-pressure limit.
 
vector< double > m_work
 Work vector.
 
- Protected Attributes inherited from ReactionRate
AnyMap m_input
 Input data used for specific models.
 
size_t m_rate_index = npos
 Index of reaction rate within kinetics evaluator.
 
bool m_valid = false
 Flag indicating whether reaction rate is set up correctly.
 
bool m_composition_dependent_rate = false
 Flag indicating composition dependent rate.
 
Units m_conversion_units {0.}
 Units of the leading term in the reaction rate expression.
 

Constructor & Destructor Documentation

◆ LindemannRate() [1/2]

LindemannRate ( const AnyMap node,
const UnitStack rate_units = {} 
)

Definition at line 210 of file Falloff.cpp.

◆ LindemannRate() [2/2]

LindemannRate ( const ArrheniusRate low,
const ArrheniusRate high,
const vector< double > &  c 
)

Definition at line 216 of file Falloff.cpp.

Member Function Documentation

◆ newMultiRate()

unique_ptr< MultiRateBase > newMultiRate ( ) const
inlineoverridevirtual

Create a rate evaluator for reactions of a particular derived type.

Derived classes usually implement this as:

unique_ptr<MultiRateBase> newMultiRate() const override {
return make_unique<MultiRate<RateType, DataType>>();
unique_ptr< MultiRateBase > newMultiRate() const override
Create a rate evaluator for reactions of a particular derived type.
Definition Falloff.h:281

where RateType is the derived class name and DataType is the corresponding container for parameters needed to evaluate reactions of that type.

Reimplemented from ReactionRate.

Definition at line 281 of file Falloff.h.

◆ subType()

const string subType ( ) const
inlineoverridevirtual

String identifying sub-type of reaction rate specialization.

Reimplemented from ReactionRate.

Definition at line 285 of file Falloff.h.


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