Cantera 2.6.0
Public Member Functions | Protected Attributes | List of all members
FalloffRate Class Reference

Base class for falloff rate calculators. More...

#include <Falloff.h>

Inheritance diagram for FalloffRate:
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Collaboration diagram for FalloffRate:
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Public Member Functions

 FalloffRate (const AnyMap &node, const UnitStack &rate_units={})
 
void init (const vector_fp &c)
 Initialize. More...
 
virtual void setFalloffCoeffs (const vector_fp &c)
 Set coefficients of the falloff parameterization. More...
 
virtual void getFalloffCoeffs (vector_fp &c) const
 Retrieve coefficients of the falloff parameterization. More...
 
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. More...
 
virtual double F (double pr, const double *work) const
 The falloff function. More...
 
double evalF (double T, double conc3b)
 Evaluate falloff function at current conditions. More...
 
virtual size_t workSize () const
 The size of the work array required. More...
 
virtual const std::string type () const
 String identifying reaction rate specialization. More...
 
virtual size_t nParameters () const
 Returns the number of parameters used by this parameterization. More...
 
virtual void setParameters (const AnyMap &node, const UnitStack &rate_units)
 Set parameters. More...
 
virtual void getParameters (double *params) const
 Get the values of the parameters for this object. More...
 
virtual void getParameters (AnyMap &node) const
 Get parameters. More...
 
virtual double evalFromStruct (const FalloffData &shared_data)
 Evaluate reaction rate. More...
 
void check (const std::string &equation, const AnyMap &node)
 Check basic syntax and settings of reaction rate expression. More...
 
virtual void validate (const std::string &equation, const Kinetics &kin)
 Validate the reaction rate expression. More...
 
bool allowNegativePreExponentialFactor () const
 Get flag indicating whether negative A values are permitted. More...
 
void setAllowNegativePreExponentialFactor (bool value)
 Set flag indicating whether negative A values are permitted. More...
 
bool chemicallyActivated () const
 Get flag indicating whether reaction is chemically activated. More...
 
void setChemicallyActivated (bool activated)
 Set flag indicating whether reaction is chemically activated. More...
 
ArrheniusRatelowRate ()
 Get reaction rate in the low-pressure limit. More...
 
void setLowRate (const ArrheniusRate &low)
 Set reaction rate in the low-pressure limit. More...
 
ArrheniusRatehighRate ()
 Get reaction rate in the high-pressure limit. More...
 
void setHighRate (const ArrheniusRate &high)
 Set reaction rate in the high-pressure limit. More...
 
- 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. More...
 
AnyMap parameters () const
 Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function. More...
 
virtual void validate (const std::string &equation)
 Validate the reaction rate expression (legacy call) More...
 
size_t rateIndex () const
 Reaction rate index within kinetics evaluator. More...
 
void setRateIndex (size_t idx)
 Set reaction rate index within kinetics evaluator. More...
 
virtual void setContext (const Reaction &rxn, const Kinetics &kin)
 Set context of reaction rate evaluation. More...
 
double eval (double T)
 Evaluate reaction rate based on temperature. More...
 
double eval (double T, double extra)
 Evaluate reaction rate based on temperature and an extra parameter. More...
 
double eval (double T, const std::vector< double > &extra)
 Evaluate reaction rate based on temperature and an extra vector parameter. More...
 

Protected Attributes

ArrheniusRate m_lowRate
 The reaction rate in the low-pressure limit. More...
 
ArrheniusRate m_highRate
 The reaction rate in the high-pressure limit. More...
 
bool m_chemicallyActivated
 Flag labeling reaction as chemically activated. More...
 
bool m_negativeA_ok
 Flag indicating whether negative A values are permitted. More...
 
double m_rc_low
 Evaluated reaction rate in the low-pressure limit. More...
 
double m_rc_high
 Evaluated reaction rate in the high-pressure limit. More...
 
vector_fp m_work
 Work vector. More...
 
- Protected Attributes inherited from ReactionRate
AnyMap m_input
 Input data used for specific models. More...
 
size_t m_rate_index
 Index of reaction rate within kinetics evaluator. More...
 

Additional Inherited Members

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.

Definition at line 78 of file Falloff.h.

Constructor & Destructor Documentation

◆ FalloffRate() [1/2]

FalloffRate ( )
inline

Definition at line 81 of file Falloff.h.

◆ FalloffRate() [2/2]

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

Definition at line 89 of file Falloff.h.

Member Function Documentation

◆ init()

void init ( const vector_fp c)

Initialize.

Must be called before any other method is invoked.

Parameters
cVector of coefficients of the parameterization. The number and meaning of these coefficients is subclass-dependent.
Todo:
deprecate; superseded by setFalloffCoeffs

Definition at line 85 of file Falloff.cpp.

◆ setFalloffCoeffs()

void setFalloffCoeffs ( const vector_fp 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 116 of file Falloff.cpp.

◆ getFalloffCoeffs()

void getFalloffCoeffs ( vector_fp 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 125 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 128 of file Falloff.h.

Referenced by FalloffRate::evalFromStruct().

◆ F()

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

The falloff function.

This is defined so that the rate coefficient is

\[ k = F(Pr)\frac{Pr}{1 + Pr}. \]

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

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

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 147 of file Falloff.h.

Referenced by FalloffRate::evalFromStruct().

◆ evalF()

double evalF ( double  T,
double  conc3b 
)
inline

Evaluate falloff function at current conditions.

Definition at line 152 of file Falloff.h.

◆ workSize()

virtual size_t workSize ( ) const
inlinevirtual

The size of the work array required.

Todo:
deprecate; only used by legacy framework

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 166 of file Falloff.h.

◆ type()

virtual const std::string type ( ) const
inlinevirtual

String identifying reaction rate specialization.

Implements ReactionRate.

Reimplemented in LindemannRate, TroeRate, SriRate, and TsangRate.

Definition at line 170 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 176 of file Falloff.h.

◆ setParameters()

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

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 130 of file Falloff.cpp.

References AnyMap::empty(), AnyMap::getBool(), AnyMap::hasKey(), UnitStack::join(), UnitStack::size(), and AnyMap::units().

◆ getParameters() [1/2]

virtual void getParameters ( double *  params) const
inlinevirtual

Get the values of the parameters for this object.

params must be an array of at least nParameters() elements.

Todo:
deprecate; superseded by getFalloffCoeffs

Reimplemented in TroeRate, SriRate, and TsangRate.

Definition at line 187 of file Falloff.h.

◆ getParameters() [2/2]

void getParameters ( AnyMap node) const
virtual

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 163 of file Falloff.cpp.

References AnyMap::clear(), and AnyMap::empty().

◆ evalFromStruct()

virtual double evalFromStruct ( const FalloffData shared_data)
inlinevirtual

◆ check()

void check ( const std::string &  equation,
const AnyMap node 
)
virtual

Check basic syntax and settings of reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 185 of file Falloff.cpp.

◆ validate()

void validate ( const std::string &  equation,
const Kinetics kin 
)
virtual

Validate the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 203 of file Falloff.cpp.

◆ allowNegativePreExponentialFactor()

bool allowNegativePreExponentialFactor ( ) const
inline

Get flag indicating whether negative A values are permitted.

Definition at line 221 of file Falloff.h.

References FalloffRate::m_negativeA_ok.

◆ setAllowNegativePreExponentialFactor()

void setAllowNegativePreExponentialFactor ( bool  value)
inline

Set flag indicating whether negative A values are permitted.

Definition at line 226 of file Falloff.h.

References FalloffRate::m_negativeA_ok.

◆ chemicallyActivated()

bool chemicallyActivated ( ) const
inline

Get flag indicating whether reaction is chemically activated.

Definition at line 231 of file Falloff.h.

References FalloffRate::m_chemicallyActivated.

◆ setChemicallyActivated()

void setChemicallyActivated ( bool  activated)
inline

Set flag indicating whether reaction is chemically activated.

Definition at line 236 of file Falloff.h.

References FalloffRate::m_chemicallyActivated.

◆ lowRate()

ArrheniusRate & lowRate ( )
inline

Get reaction rate in the low-pressure limit.

Definition at line 241 of file Falloff.h.

References FalloffRate::m_lowRate.

◆ setLowRate()

void setLowRate ( const ArrheniusRate low)

Set reaction rate in the low-pressure limit.

Definition at line 90 of file Falloff.cpp.

References ArrheniusBase::check(), ArrheniusBase::preExponentialFactor(), and ArrheniusBase::setAllowNegativePreExponentialFactor().

◆ highRate()

ArrheniusRate & highRate ( )
inline

Get reaction rate in the high-pressure limit.

Definition at line 249 of file Falloff.h.

References FalloffRate::m_highRate.

◆ setHighRate()

void setHighRate ( const ArrheniusRate high)

Set reaction rate in the high-pressure limit.

Definition at line 103 of file Falloff.cpp.

References ArrheniusBase::check(), ArrheniusBase::preExponentialFactor(), and ArrheniusBase::setAllowNegativePreExponentialFactor().

Member Data Documentation

◆ m_lowRate

ArrheniusRate m_lowRate
protected

The reaction rate in the low-pressure limit.

Definition at line 257 of file Falloff.h.

Referenced by FalloffRate::evalFromStruct(), and FalloffRate::lowRate().

◆ m_highRate

ArrheniusRate m_highRate
protected

The reaction rate in the high-pressure limit.

Definition at line 258 of file Falloff.h.

Referenced by FalloffRate::evalFromStruct(), and FalloffRate::highRate().

◆ m_chemicallyActivated

bool m_chemicallyActivated
protected

Flag labeling reaction as chemically activated.

Definition at line 260 of file Falloff.h.

Referenced by FalloffRate::chemicallyActivated(), FalloffRate::evalFromStruct(), and FalloffRate::setChemicallyActivated().

◆ m_negativeA_ok

bool m_negativeA_ok
protected

Flag indicating whether negative A values are permitted.

Definition at line 261 of file Falloff.h.

Referenced by FalloffRate::allowNegativePreExponentialFactor(), and FalloffRate::setAllowNegativePreExponentialFactor().

◆ m_rc_low

double m_rc_low
protected

Evaluated reaction rate in the low-pressure limit.

Definition at line 263 of file Falloff.h.

Referenced by FalloffRate::evalFromStruct().

◆ m_rc_high

double m_rc_high
protected

Evaluated reaction rate in the high-pressure limit.

Definition at line 264 of file Falloff.h.

Referenced by FalloffRate::evalFromStruct().

◆ m_work

vector_fp m_work
protected

Work vector.

Definition at line 265 of file Falloff.h.

Referenced by FalloffRate::evalFromStruct(), SriRate::SriRate(), TroeRate::TroeRate(), and TsangRate::TsangRate().


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