Cantera  3.1.0a1
Loading...
Searching...
No Matches

Base class for falloff rate calculators. More...

#include <Falloff.h>

Inheritance diagram for FalloffRate:
[legend]

Detailed Description

Base class for falloff rate calculators.

Each instance of a subclass of FalloffRate calculates the falloff reaction rate based on specific implementations of the falloff function.

The falloff function \( F(P_r, T) \) is implemented by FalloffRate specializations, and is defined so that the rate coefficient is

\[ k = k_\infty \frac{P_r}{1 + P_r} F(P_r,T) \]

Here \( P_r \) is the reduced pressure, defined by

\[ P_r = \frac{k_0 [M]}{k_\infty}. \]

Definition at line 82 of file Falloff.h.

Public Member Functions

 FalloffRate (const AnyMap &node, const UnitStack &rate_units={})
 
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.
 
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.
 
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.
 
virtual void validate (const string &equation, const Kinetics &kin)
 Validate the reaction rate expression.
 
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.
 

Protected Attributes

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.
 

Additional Inherited Members

virtual void getParameters (AnyMap &node) const
 Get parameters.
 

Constructor & Destructor Documentation

◆ FalloffRate()

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

Definition at line 81 of file Falloff.cpp.

Member Function Documentation

◆ setFalloffCoeffs()

void setFalloffCoeffs ( const vector< double > &  c)
virtual

Set coefficients of the falloff parameterization.

Parameters
cVector of coefficients of the parameterization. The number and meaning of these coefficients is subclass-dependent.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 113 of file Falloff.cpp.

◆ getFalloffCoeffs()

void getFalloffCoeffs ( vector< double > &  c) const
virtual

Retrieve coefficients of the falloff parameterization.

Parameters
cVector of coefficients of the parameterization. The number and meaning of these coefficients is subclass-dependent.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 123 of file Falloff.cpp.

◆ updateTemp()

virtual void updateTemp ( double  T,
double *  work 
) const
inlinevirtual

Update the temperature-dependent portions of the falloff function, if any, and store them in the 'work' array.

If not overloaded, the default behavior is to do nothing.

Parameters
TTemperature [K].
workstorage space for intermediate results.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 112 of file Falloff.h.

◆ F()

virtual double F ( double  pr,
const double *  work 
) const
inlinevirtual

The falloff function.

Parameters
prreduced pressure (dimensionless).
workarray of size workSize() containing cached temperature-dependent intermediate results from a prior call to updateTemp.
Returns
the value of the falloff function \( F \) defined above

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 123 of file Falloff.h.

◆ evalF()

double evalF ( double  T,
double  conc3b 
)
inline

Evaluate falloff function at current conditions.

Definition at line 128 of file Falloff.h.

◆ type()

const string type ( ) const
inlineoverridevirtual

String identifying reaction rate specialization.

Implements ReactionRate.

Definition at line 138 of file Falloff.h.

◆ nParameters()

virtual size_t nParameters ( ) const
inlinevirtual

Returns the number of parameters used by this parameterization.

The values of these parameters can be obtained from getParameters().

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 147 of file Falloff.h.

◆ setParameters()

void setParameters ( const AnyMap node,
const UnitStack units 
)
overridevirtual

Set parameters.

Parameters
nodeAnyMap object containing reaction rate specification
unitsunit definitions specific to rate information

Reimplemented from ReactionRate.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 128 of file Falloff.cpp.

◆ getParameters()

void getParameters ( AnyMap node) const
overridevirtual

Get parameters.

Parameters
nodeAnyMap containing rate information Store the parameters of a ReactionRate needed to reconstruct an identical object. Does not include user-defined fields available in the m_input map.

Reimplemented from ReactionRate.

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 161 of file Falloff.cpp.

◆ evalFromStruct()

double evalFromStruct ( const FalloffData shared_data)
inline

Evaluate reaction rate.

Parameters
shared_datadata shared by all reactions of a given type

Definition at line 157 of file Falloff.h.

◆ check()

void check ( const string &  equation)
overridevirtual

Check basic syntax and settings of reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 178 of file Falloff.cpp.

◆ validate()

void validate ( const string &  equation,
const Kinetics kin 
)
overridevirtual

Validate the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 193 of file Falloff.cpp.

◆ allowNegativePreExponentialFactor()

bool allowNegativePreExponentialFactor ( ) const
inline

Get flag indicating whether negative A values are permitted.

Definition at line 185 of file Falloff.h.

◆ setAllowNegativePreExponentialFactor()

void setAllowNegativePreExponentialFactor ( bool  value)
inline

Set flag indicating whether negative A values are permitted.

Definition at line 190 of file Falloff.h.

◆ chemicallyActivated()

bool chemicallyActivated ( ) const
inline

Get flag indicating whether reaction is chemically activated.

Definition at line 195 of file Falloff.h.

◆ setChemicallyActivated()

void setChemicallyActivated ( bool  activated)
inline

Set flag indicating whether reaction is chemically activated.

Definition at line 200 of file Falloff.h.

◆ lowRate()

ArrheniusRate & lowRate ( )
inline

Get reaction rate in the low-pressure limit.

Definition at line 205 of file Falloff.h.

◆ setLowRate()

void setLowRate ( const ArrheniusRate low)

Set reaction rate in the low-pressure limit.

Definition at line 87 of file Falloff.cpp.

◆ highRate()

ArrheniusRate & highRate ( )
inline

Get reaction rate in the high-pressure limit.

Definition at line 213 of file Falloff.h.

◆ setHighRate()

void setHighRate ( const ArrheniusRate high)

Set reaction rate in the high-pressure limit.

Definition at line 100 of file Falloff.cpp.

Member Data Documentation

◆ m_lowRate

ArrheniusRate m_lowRate
protected

The reaction rate in the low-pressure limit.

Definition at line 221 of file Falloff.h.

◆ m_highRate

ArrheniusRate m_highRate
protected

The reaction rate in the high-pressure limit.

Definition at line 222 of file Falloff.h.

◆ m_chemicallyActivated

bool m_chemicallyActivated = false
protected

Flag labeling reaction as chemically activated.

Definition at line 225 of file Falloff.h.

◆ m_negativeA_ok

bool m_negativeA_ok = false
protected

Flag indicating whether negative A values are permitted.

Definition at line 227 of file Falloff.h.

◆ m_rc_low

double m_rc_low = NAN
protected

Evaluated reaction rate in the low-pressure limit.

Definition at line 229 of file Falloff.h.

◆ m_rc_high

double m_rc_high = NAN
protected

Evaluated reaction rate in the high-pressure limit.

Definition at line 230 of file Falloff.h.

◆ m_work

vector<double> m_work
protected

Work vector.

Definition at line 231 of file Falloff.h.


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