Cantera 2.6.0

Public Member Functions | Protected Attributes | List of all members
PlogRate Class Referencefinal

Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...

`#include <PlogRate.h>`

Inheritance diagram for PlogRate:
[legend]
Collaboration diagram for PlogRate:
[legend]

## Public Member Functions
| PlogRate ()
| Default constructor. More...
| PlogRate (const std::multimap< double, ArrheniusRate > &rates)
| Constructor from Arrhenius rate expressions at a set of pressures. More...
| PlogRate (const std::multimap< double, Arrhenius2 > &rates)
| Constructor using legacy Arrhenius2 framework. More...
| PlogRate (const AnyMap &node, const UnitStack &rate_units={})
unique_ptr< MultiRateBase > | newMultiRate () const
| Create a rate evaluator for reactions of a particular derived type. More...
const std::string | type () const
| Identifier of reaction rate type. More...
void | setParameters (const AnyMap &node, const UnitStack &units)
| Perform object setup based on AnyMap node information. More...
void | getParameters (AnyMap &rateNode, const Units &rate_units) const
void | getParameters (AnyMap &rateNode) const
| 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 | setup (const std::multimap< double, Arrhenius2 > &rates)
| Set up Plog object. More...
void | setRates (const std::multimap< double, ArrheniusRate > &rates)
| Set up Plog object. More...
void | update_C (const double *c)
| Update concentration-dependent parts of the rate coefficient. More...
double | updateRC (double logT, double recipT) const
| Update the value the rate constant. More...
void | validate (const std::string &equation, const Kinetics &kin)
| Check to make sure that the rate expression is finite over a range of temperatures at each interpolation pressure. More...
void | validate (const std::string &equation)
| Validate the reaction rate expression (legacy call) More...
std::vector< std::pair< double, Arrhenius2 > > | rates () const
| Return the pressures and Arrhenius expressions which comprise this reaction. 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 unique_ptr< MultiRateBase > | newMultiRate () const
| Create a rate evaluator for reactions of a particular derived type. More...
virtual const std::string | type () const =0
| String identifying 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...
virtual 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...
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
std::map< double, std::pair< size_t, size_t > > | pressures_
| log(p) to (index range) in the rates_ vector More...
std::vector< ArrheniusRate > | rates_
double | logP_
| log(p) at the current state More...
double | logP1_
double | logP2_
| log(p) at the lower / 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_
| 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
| Index of reaction rate within kinetics evaluator. More...

## Additional Inherited Members
virtual void | getParameters (AnyMap &node) const
| Get parameters. More...

## Detailed Description

Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures.

Given two rate expressions at two specific pressures:

- \( P_1: k_1(T) = A_1 T^{b_1} e^{-E_1 / RT} \)
- \( P_2: k_2(T) = A_2 T^{b_2} e^{-E_2 / RT} \)

The rate at an intermediate pressure \( P_1 < P < P_2 \) is computed as

\[ \log k(T,P) = \log k_1(T) + \bigl(\log k_2(T) - \log k_1(T)\bigr) \frac{\log P - \log P_1}{\log P_2 - \log P_1} \]

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 77 of file PlogRate.h.

## Constructor & Destructor Documentation

## ◆ PlogRate() [1/4]

PlogRate | ( |  | ) |

Default constructor.

Definition at line 51 of file PlogRate.cpp.

## ◆ PlogRate() [2/4]

PlogRate | ( | const std::multimap< double, ArrheniusRate > & | rates | ) |
| explicit

Constructor from Arrhenius rate expressions at a set of pressures.

Definition at line 59 of file PlogRate.cpp.

References PlogRate::rates(), and PlogRate::setRates().

## ◆ PlogRate() [3/4]

PlogRate | ( | const std::multimap< double, Arrhenius2 > & | rates | ) |
| explicit

Constructor using legacy Arrhenius2 framework.

Definition at line 65 of file PlogRate.cpp.

References PlogRate::rates(), and PlogRate::setup().

## ◆ PlogRate() [4/4]

PlogRate | ( | const AnyMap & | node,
|  | const UnitStack & | rate_units = `{}`
| ) |  |
| inline

Definition at line 89 of file PlogRate.h.

## Member Function Documentation

## ◆ newMultiRate()

unique_ptr< MultiRateBase > newMultiRate | ( |  | ) | const
| inline virtual

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

Derived classes usually implement this as:

unique_ptr<MultiRateBase> newMultiRate() const override {
return unique_ptr<MultiRateBase>(new MultiRate<RateType, DataType>);
Cantera::MultiRate
A class template handling ReactionRate specializations.
Definition: MultiRate.h:21
Cantera::PlogRate::newMultiRate
unique_ptr< MultiRateBase > newMultiRate() const
Create a rate evaluator for reactions of a particular derived type.
Definition: PlogRate.h:93

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 93 of file PlogRate.h.

## ◆ type()

const std::string type | ( |  | ) | const
| inline virtual

Identifier of reaction rate type.

Implements ReactionRate.

Definition at line 98 of file PlogRate.h.

## ◆ setParameters()

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

Perform object setup based on AnyMap node information.

Parameters

  node | AnyMap containing rate information
  units | Unit definitions specific to rate information

Reimplemented from ReactionRate.

Definition at line 71 of file PlogRate.cpp.

References AnyMap::hasKey(), PlogRate::rates(), PlogRate::setRates(), and AnyMap::units().

## ◆ getParameters() [1/2]

void getParameters | ( | AnyMap & | rateNode,
|  | const Units & | rate_units
| ) |  | const

Definition at line 88 of file PlogRate.cpp.

## ◆ getParameters() [2/2]

void getParameters | ( | AnyMap & | node | ) | const
| inline virtual

Get parameters.

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 108 of file PlogRate.h.

## ◆ updateFromStruct()

void updateFromStruct | ( | const PlogData & | shared_data | ) |
| inline

Update information specific to reaction.

Parameters

  shared_data | data shared by all reactions of a given type

Definition at line 116 of file PlogRate.h.

References PlogData::logP, PlogRate::logP_, and PlogRate::update_C().

## ◆ evalFromStruct()

double evalFromStruct | ( | const PlogData & | shared_data | ) |
| inline

Evaluate reaction rate.

Parameters

  shared_data | data shared by all reactions of a given type

Definition at line 126 of file PlogRate.h.

References ReactionData::logT, ReactionData::recipT, and PlogRate::updateRC().

## ◆ setup()

void setup | ( | const std::multimap< double, Arrhenius2 > & | rates | ) |

Set up Plog object.

Deprecated:
  Deprecated in Cantera 2.6. Replaced by setRates.

Definition at line 112 of file PlogRate.cpp.

References PlogRate::rates(), and PlogRate::setRates().

Referenced by PlogRate::PlogRate().

## ◆ setRates()

void setRates | ( | const std::multimap< double, ArrheniusRate > & | rates | ) |

Set up Plog object.

Definition at line 121 of file PlogRate.cpp.

References PlogRate::pressures_, and PlogRate::rates().

Referenced by PlogRate::PlogRate(), PlogRate::setParameters(), and PlogRate::setup().

## ◆ update_C()

void update_C | ( | const double * | c | ) |
| inline

Update concentration-dependent parts of the rate coefficient.

Parameters

  c | natural log of the pressure in Pa

Deprecated:
  To be removed after Cantera 2.6. Implementation will be moved to the updateFromStruct() method.

Definition at line 143 of file PlogRate.h.

References AssertThrowMsg, PlogRate::ilow1_, PlogRate::logP2_, PlogRate::logP_, PlogRate::pressures_, and PlogRate::rDeltaP_.

Referenced by PlogRate::updateFromStruct().

## ◆ updateRC()

double updateRC | ( | double | logT,
|  | double | recipT
| ) |  | const
| inline

Update the value the rate constant.

This function returns the actual value of the rate constant.

Deprecated:
  To be removed after Cantera 2.6. Implementation will be moved to the evalFromStruct() method.

Definition at line 175 of file PlogRate.h.

References PlogRate::ilow1_, PlogRate::logP_, and PlogRate::rDeltaP_.

Referenced by PlogRate::evalFromStruct().

## ◆ validate() [1/2]

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

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 204 of file PlogRate.h.

References PlogRate::validate().

Referenced by PlogRate::validate().

## ◆ validate() [2/2]

void validate | ( | const std::string & | equation | ) |
| virtual

Validate the reaction rate expression (legacy call)

Todo:
  deprecate in favor of two-parameter version

Reimplemented from ReactionRate.

Definition at line 147 of file PlogRate.cpp.

## ◆ rates()

std::vector< std::pair< double, Arrhenius2 > > rates | ( |  | ) | const

Return the pressures and Arrhenius expressions which comprise this reaction.

Deprecated:
  Behavior to change after Cantera 2.6.

See also
  getRates for new behavior.

Definition at line 172 of file PlogRate.cpp.

References PlogRate::getRates().

Referenced by PlogRate::PlogRate(), PlogRate::setParameters(), PlogRate::setRates(), and PlogRate::setup().

## ◆ getRates()

std::multimap< double, ArrheniusRate > getRates | ( |  | ) | const

Return the pressures and Arrhenius expressions which comprise this reaction.

Definition at line 182 of file PlogRate.cpp.

References PlogRate::pressures_.

Referenced by PlogRate::rates().

## Member Data Documentation

## ◆ pressures_

std::map<double, std::pair<size_t, size_t> > pressures_
| protected

log(p) to (index range) in the rates_ vector

Definition at line 224 of file PlogRate.h.

Referenced by PlogRate::getRates(), PlogRate::setRates(), and PlogRate::update_C().

## ◆ rates_

std::vector<ArrheniusRate> rates_
| protected

Definition at line 227 of file PlogRate.h.

## ◆ logP_

double logP_
| protected

log(p) at the current state

Definition at line 229 of file PlogRate.h.

Referenced by PlogRate::update_C(), PlogRate::updateFromStruct(), and PlogRate::updateRC().

## ◆ logP1_

double logP1_
| protected

Definition at line 230 of file PlogRate.h.

## ◆ logP2_

double logP2_
| protected

log(p) at the lower / upper pressure reference

Definition at line 230 of file PlogRate.h.

Referenced by PlogRate::update_C().

## ◆ ilow1_

size_t ilow1_
| 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 236 of file PlogRate.h.

Referenced by PlogRate::update_C(), and PlogRate::updateRC().

## ◆ ilow2_

size_t ilow2_
| protected

Definition at line 236 of file PlogRate.h.

## ◆ ihigh1_

size_t ihigh1_
| protected

Definition at line 236 of file PlogRate.h.

## ◆ ihigh2_

size_t ihigh2_
| protected

Definition at line 236 of file PlogRate.h.

## ◆ rDeltaP_

double rDeltaP_
| protected

reciprocal of (logP2 - logP1)

Definition at line 238 of file PlogRate.h.

Referenced by PlogRate::update_C(), and PlogRate::updateRC().

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

- PlogRate.h
- PlogRate.cpp