Cantera
3.1.0a1
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Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...
#include <PlogRate.h>
Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures.
Given two rate expressions at two specific pressures:
The rate at an intermediate pressure \( P_1 < P < P_2 \) is computed as
\[ \ln k(T,P) = \ln k_1(T) + \bigl(\ln k_2(T) - \ln k_1(T)\bigr) \frac{\ln P - \ln P_1}{\ln P_2 - \ln P_1} \]
Multiple rate expressions may be given at the same pressure, in which case the rate used in the interpolation formula is the sum of all the rates given at that pressure. For pressures outside the given range, the rate expression at the nearest pressure is used.
Definition at line 76 of file PlogRate.h.
Public Member Functions | |
PlogRate ()=default | |
Default constructor. More... | |
PlogRate (const std::multimap< double, ArrheniusRate > &rates) | |
Constructor from Arrhenius rate expressions at a set of pressures. More... | |
PlogRate (const AnyMap &node, const UnitStack &rate_units={}) | |
unique_ptr< MultiRateBase > | newMultiRate () const override |
Create a rate evaluator for reactions of a particular derived type. More... | |
const string | type () const override |
Identifier of reaction rate type. More... | |
void | setParameters (const AnyMap &node, const UnitStack &rate_units) override |
Perform object setup based on AnyMap node information. More... | |
void | getParameters (AnyMap &rateNode, const Units &rate_units) const |
void | getParameters (AnyMap &rateNode) const override |
Get parameters. More... | |
void | updateFromStruct (const PlogData &shared_data) |
Update information specific to reaction. More... | |
double | evalFromStruct (const PlogData &shared_data) |
Evaluate reaction rate. More... | |
void | setRates (const std::multimap< double, ArrheniusRate > &rates) |
Set up Plog object. More... | |
void | validate (const string &equation, const Kinetics &kin) override |
Check to make sure that the rate expression is finite over a range of temperatures at each interpolation pressure. More... | |
std::multimap< double, ArrheniusRate > | getRates () const |
Return the pressures and Arrhenius expressions which comprise this reaction. More... | |
Public Member Functions inherited from ReactionRate | |
ReactionRate (const ReactionRate &other) | |
ReactionRate & | operator= (const ReactionRate &other) |
virtual const string | subType () const |
String identifying sub-type of reaction rate specialization. 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... | |
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 Attributes | |
map< double, pair< size_t, size_t > > | pressures_ |
log(p) to (index range) in the rates_ vector More... | |
vector< ArrheniusRate > | rates_ |
double | logP_ = -1000 |
log(p) at the current state More... | |
double | logP1_ = 1000 |
log(p) at the lower pressure reference More... | |
double | logP2_ = -1000 |
log(p) at the upper pressure reference More... | |
size_t | ilow1_ |
Indices to the ranges within rates_ for the lower / upper pressure, such that rates_[ilow1_] through rates_[ilow2_] (inclusive) are the rates expressions which are combined to form the rate at the lower reference pressure. More... | |
size_t | ilow2_ |
size_t | ihigh1_ |
size_t | ihigh2_ |
double | rDeltaP_ = -1.0 |
reciprocal of (logP2 - logP1) More... | |
Protected Attributes inherited from ReactionRate | |
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... | |
Additional Inherited Members |
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default |
Default constructor.
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explicit |
Constructor from Arrhenius rate expressions at a set of pressures.
Definition at line 52 of file PlogRate.cpp.
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inlineoverridevirtual |
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 from ReactionRate.
Definition at line 87 of file PlogRate.h.
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inlineoverridevirtual |
Identifier of reaction rate type.
Implements ReactionRate.
Definition at line 92 of file PlogRate.h.
Perform object setup based on AnyMap node information.
node | AnyMap containing rate information |
rate_units | Unit definitions specific to rate information |
Reimplemented from ReactionRate.
Definition at line 62 of file PlogRate.cpp.
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inlineoverridevirtual |
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 from ReactionRate.
Definition at line 102 of file PlogRate.h.
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inline |
Update information specific to reaction.
shared_data | data shared by all reactions of a given type |
Definition at line 110 of file PlogRate.h.
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inline |
Evaluate reaction rate.
shared_data | data shared by all reactions of a given type |
Definition at line 141 of file PlogRate.h.
void setRates | ( | const std::multimap< double, ArrheniusRate > & | rates | ) |
Set up Plog object.
Definition at line 92 of file PlogRate.cpp.
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overridevirtual |
Check to make sure that the rate expression is finite over a range of temperatures at each interpolation pressure.
This is potentially an issue when one of the Arrhenius expressions at a particular pressure has a negative pre-exponential factor.
Reimplemented from ReactionRate.
Definition at line 125 of file PlogRate.cpp.
std::multimap< double, ArrheniusRate > getRates | ( | ) | const |
Return the pressures and Arrhenius expressions which comprise this reaction.
Definition at line 157 of file PlogRate.cpp.
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protected |
log(p) to (index range) in the rates_ vector
Definition at line 181 of file PlogRate.h.
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protected |
log(p) at the current state
Definition at line 186 of file PlogRate.h.
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protected |
log(p) at the lower pressure reference
Definition at line 187 of file PlogRate.h.
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protected |
log(p) at the upper pressure reference
Definition at line 188 of file PlogRate.h.
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protected |
Indices to the ranges within rates_ for the lower / upper pressure, such that rates_[ilow1_] through rates_[ilow2_] (inclusive) are the rates expressions which are combined to form the rate at the lower reference pressure.
Definition at line 194 of file PlogRate.h.
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protected |
reciprocal of (logP2 - logP1)
Definition at line 196 of file PlogRate.h.