Cantera
3.1.0a1
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Abstract base class for reaction rate definitions; this base class is used by user-facing APIs to access reaction rate objects. More...
#include <ReactionRate.h>
Abstract base class for reaction rate definitions; this base class is used by user-facing APIs to access reaction rate objects.
In addition to the pure virtual methods declared in this class, complete derived classes must implement the method evalFromStruct(const DataType& shared_data)
, where DataType
is a container for parameters needed to evaluate reactions of that type. In addition, derived classes may also implement the method updateFromStruct(const DataType& shared_data)
to update buffered data that is specific to a given reaction rate.
The calculation of derivatives (or Jacobians) relies on the following methods:
ddTScaledFromStruct(const DataType& shared_data)
for an analytical derivative with respect to temperature.DataType
containers may overload the method perturbTemperature(double deltaT)
, which is used for the calculation of numerical derivatives with respect to temperature if an analytic implementation is not available.DataType
containers should implement the methods perturbPressure(double deltaP)
and/or perturbThirdBodies(double deltaM)
, which allow for the calculation of numerical derivatives.Definition at line 48 of file ReactionRate.h.
Public Member Functions | |
ReactionRate (const ReactionRate &other) | |
ReactionRate & | operator= (const ReactionRate &other) |
virtual unique_ptr< MultiRateBase > | newMultiRate () const |
Create a rate evaluator for reactions of a particular derived type. More... | |
virtual const string | type () const =0 |
String identifying reaction rate specialization. More... | |
virtual const string | subType () const |
String identifying sub-type of reaction rate specialization. More... | |
virtual void | setParameters (const AnyMap &node, const UnitStack &units) |
Set parameters. More... | |
AnyMap | parameters () const |
Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function. More... | |
const Units & | conversionUnits () const |
Get the units for converting the leading term in the reaction rate expression. More... | |
virtual void | setRateUnits (const UnitStack &rate_units) |
Set the units of the reaction rate expression. More... | |
virtual void | check (const string &equation) |
Check basic syntax and settings of reaction rate expression. More... | |
virtual void | validate (const string &equation, const Kinetics &kin) |
Validate the reaction rate expression. 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 vector< double > &extra) |
Evaluate reaction rate based on temperature and an extra vector parameter. More... | |
bool | valid () const |
Get flag indicating whether reaction rate is set up correctly. More... | |
bool | compositionDependent () |
Boolean indicating whether rate has compositional dependence. More... | |
void | setCompositionDependence (bool comp_dep) |
Set rate compositional dependence. More... | |
Protected Member Functions | |
virtual void | getParameters (AnyMap &node) const |
Get parameters. More... | |
Protected Attributes | |
AnyMap | m_input |
Input data used for specific models. More... | |
size_t | m_rate_index = npos |
Index of reaction rate within kinetics evaluator. More... | |
bool | m_valid = false |
Flag indicating whether reaction rate is set up correctly. More... | |
bool | m_composition_dependent_rate = false |
Flag indicating composition dependent rate. More... | |
Units | m_conversion_units {0.} |
Units of the leading term in the reaction rate expression. More... | |
Private Member Functions | |
MultiRateBase & | _evaluator () |
Return an object that be used to evaluate the rate by converting general input such as temperature and pressure into the DataType struct that is particular to the rate model. More... | |
Private Attributes | |
unique_ptr< MultiRateBase > | m_evaluator |
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inlinevirtual |
Create a rate evaluator for reactions of a particular derived type.
Derived classes usually implement this as:
where RateType
is the derived class name and DataType
is the corresponding container for parameters needed to evaluate reactions of that type.
Reimplemented in TwoTempPlasmaRate, ReactionRateDelegator, PlogRate, TsangRate, SriRate, TroeRate, LindemannRate, CustomFunc1Rate, ChebyshevRate, BlowersMaselRate, and ArrheniusRate.
Definition at line 85 of file ReactionRate.h.
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pure virtual |
String identifying reaction rate specialization.
Implemented in TwoTempPlasmaRate, ReactionRateDelegator, PlogRate, FalloffRate, CustomFunc1Rate, ChebyshevRate, BlowersMaselRate, and ArrheniusRate.
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inlinevirtual |
String identifying sub-type of reaction rate specialization.
Reimplemented in TsangRate, SriRate, TroeRate, and LindemannRate.
Definition at line 94 of file ReactionRate.h.
Set parameters.
node | AnyMap object containing reaction rate specification |
units | unit definitions specific to rate information |
Reimplemented in ReactionRateDelegator, PlogRate, TsangRate, SriRate, TroeRate, FalloffRate, ChebyshevRate, and ArrheniusBase.
Definition at line 101 of file ReactionRate.h.
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inline |
Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function.
Behavior specific to derived classes is handled by the getParameters() method.
Definition at line 109 of file ReactionRate.h.
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inline |
Get the units for converting the leading term in the reaction rate expression.
These units are often the same as the units of the rate expression itself, but not always; sticking coefficients are a notable exception.
Definition at line 121 of file ReactionRate.h.
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inlinevirtual |
Set the units of the reaction rate expression.
Used to determine the units that should be used for converting terms in the reaction rate expression, which often have the same units (for example, the Arrhenius pre-exponential) but may also be different (for example, sticking coefficients).
Reimplemented in ArrheniusBase.
Definition at line 132 of file ReactionRate.h.
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inlinevirtual |
Check basic syntax and settings of reaction rate expression.
Reimplemented in FalloffRate, and ArrheniusBase.
Definition at line 141 of file ReactionRate.h.
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inlinevirtual |
Validate the reaction rate expression.
Reimplemented in ReactionRateDelegator, PlogRate, FalloffRate, CustomFunc1Rate, ChebyshevRate, and ArrheniusBase.
Definition at line 144 of file ReactionRate.h.
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inline |
Reaction rate index within kinetics evaluator.
Definition at line 147 of file ReactionRate.h.
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inline |
Set reaction rate index within kinetics evaluator.
Definition at line 152 of file ReactionRate.h.
Set context of reaction rate evaluation.
rxn | Reaction object associated with rate |
kin | Kinetics object used for rate evaluation This method allows for passing of information specific to the associated reaction when a ReactionRate object is added a MultiRate reaction evaluator. |
Reimplemented in TwoTempPlasmaRate, and BlowersMaselRate.
Definition at line 161 of file ReactionRate.h.
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inline |
Evaluate reaction rate based on temperature.
T | temperature [K] Used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators. |
Definition at line 169 of file ReactionRate.h.
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inline |
Evaluate reaction rate based on temperature and an extra parameter.
Specific rate parameterizations may require an additional parameter, which is specific to the derived ReactionRate object.
T | temperature [K] |
extra | extra parameter used by parameterization Used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators. |
Definition at line 182 of file ReactionRate.h.
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inline |
Evaluate reaction rate based on temperature and an extra vector parameter.
Specific rate parameterizations may require additional parameters, which are specific to the derived ReactionRate object.
T | temperature [K] |
extra | extra vector parameter used by parameterization Used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval. This method allows for testing of a reaction rate expression outside of Kinetics reaction rate evaluators. |
Definition at line 197 of file ReactionRate.h.
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inline |
Get flag indicating whether reaction rate is set up correctly.
Definition at line 203 of file ReactionRate.h.
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inline |
Boolean indicating whether rate has compositional dependence.
Definition at line 209 of file ReactionRate.h.
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inline |
Set rate compositional dependence.
Definition at line 215 of file ReactionRate.h.
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inlineprotectedvirtual |
Get parameters.
node | AnyMap 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 in PlogRate, ChebyshevRate, ReactionRateDelegator, TsangRate, SriRate, TroeRate, FalloffRate, and ArrheniusBase.
Definition at line 224 of file ReactionRate.h.
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inlineprivate |
Return an object that be used to evaluate the rate by converting general input such as temperature and pressure into the DataType
struct that is particular to the rate model.
Definition at line 248 of file ReactionRate.h.
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protected |
Input data used for specific models.
Definition at line 230 of file ReactionRate.h.
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protected |
Index of reaction rate within kinetics evaluator.
Definition at line 233 of file ReactionRate.h.
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protected |
Flag indicating whether reaction rate is set up correctly.
Definition at line 236 of file ReactionRate.h.
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protected |
Flag indicating composition dependent rate.
Definition at line 239 of file ReactionRate.h.
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protected |
Units of the leading term in the reaction rate expression.
Definition at line 242 of file ReactionRate.h.