Cantera 2.6.0
Public Member Functions | Public Attributes | List of all members
ElementaryReaction2 Class Reference

A reaction which follows mass-action kinetics with a modified Arrhenius reaction rate. More...

#include <Reaction.h>

Inheritance diagram for ElementaryReaction2:
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Collaboration diagram for ElementaryReaction2:
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Public Member Functions

 ElementaryReaction2 (const Composition &reactants, const Composition products, const Arrhenius2 &rate)
 
virtual void validate ()
 Ensure that the rate constant and other parameters for this reaction are valid. More...
 
virtual void getParameters (AnyMap &reactionNode) const
 Store the parameters of a Reaction needed to reconstruct an identical object using the newReaction(AnyMap&, Kinetics&) function. More...
 
virtual std::string type () const
 The type of reaction. More...
 
virtual void validate ()
 Ensure that the rate constant and other parameters for this reaction are valid. More...
 
virtual void validate (Kinetics &kin)
 Perform validation checks that need access to a complete Kinetics objects, for. More...
 
- Public Member Functions inherited from Reaction
 Reaction (const Composition &reactants, const Composition &products, shared_ptr< ReactionRate > rate={})
 
 Reaction (const AnyMap &node, const Kinetics &kin)
 Construct a Reaction and it's corresponding ReactionRate based on AnyMap (YAML) input. More...
 
 Reaction (int type)
 
 Reaction (int type, const Composition &reactants, const Composition &products)
 
virtual std::string reactantString () const
 The reactant side of the chemical equation for this reaction. More...
 
virtual std::string productString () const
 The product side of the chemical equation for this reaction. More...
 
std::string equation () const
 The chemical equation for this reaction. More...
 
virtual void setEquation (const std::string &equation, const Kinetics *kin=0)
 Set the reactants and products based on the reaction equation. More...
 
virtual void calculateRateCoeffUnits (const Kinetics &kin)
 Calculate the units of the rate constant. More...
 
UnitStack calculateRateCoeffUnits3 (const Kinetics &kin)
 Calculate the units of the rate constant. More...
 
AnyMap parameters (bool withInput=true) const
 Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function. More...
 
virtual void setParameters (const AnyMap &node, const Kinetics &kin)
 Set up reaction based on AnyMap node More...
 
bool valid () const
 Get validity flag of reaction. More...
 
void setValid (bool valid)
 Set validity flag of reaction. More...
 
void checkBalance (const Kinetics &kin) const
 Check that the specified reaction is balanced (same number of atoms for each element in the reactants and products). More...
 
bool checkSpecies (const Kinetics &kin) const
 Verify that all species involved in the reaction are defined in the Kinetics object. More...
 
bool usesElectrochemistry (const Kinetics &kin) const
 Check whether reaction uses electrochemistry. More...
 
shared_ptr< ReactionRaterate ()
 Get reaction rate pointer. More...
 
void setRate (shared_ptr< ReactionRate > rate)
 Set reaction rate pointer. More...
 
shared_ptr< ThirdBodythirdBody ()
 Get pointer to third-body. More...
 
bool usesLegacy () const
 Indicate whether object uses legacy framework. More...
 

Public Attributes

Arrhenius2 rate
 
bool allow_negative_pre_exponential_factor
 
- Public Attributes inherited from Reaction
int reaction_type
 Type of the reaction. More...
 
Composition reactants
 Reactant species and stoichiometric coefficients. More...
 
Composition products
 Product species and stoichiometric coefficients. More...
 
Composition orders
 Forward reaction order with respect to specific species. More...
 
std::string id
 An identification string for the reaction, used in some filtering operations. More...
 
bool reversible
 True if the current reaction is reversible. False otherwise. More...
 
bool duplicate
 True if the current reaction is marked as duplicate. More...
 
bool allow_nonreactant_orders
 True if reaction orders can be specified for non-reactant species. More...
 
bool allow_negative_orders
 True if negative reaction orders are allowed. Default is false. More...
 
AnyMap input
 Input data used for specific models. More...
 
Units rate_units
 The units of the rate constant. More...
 

Additional Inherited Members

- Protected Member Functions inherited from Reaction
virtual std::pair< std::vector< std::string >, bool > undeclaredThirdBodies (const Kinetics &kin) const
 
- Protected Attributes inherited from Reaction
bool m_valid
 Flag indicating whether reaction is set up correctly. More...
 
shared_ptr< ReactionRatem_rate
 Reaction rate used by generic reactions. More...
 
shared_ptr< ThirdBodym_third_body
 Relative efficiencies of third-body species in enhancing the reaction rate (if applicable) More...
 

Detailed Description

A reaction which follows mass-action kinetics with a modified Arrhenius reaction rate.

Definition at line 216 of file Reaction.h.

Constructor & Destructor Documentation

◆ ElementaryReaction2() [1/2]

Definition at line 581 of file Reaction.cpp.

◆ ElementaryReaction2() [2/2]

ElementaryReaction2 ( const Composition reactants,
const Composition  products,
const Arrhenius2 rate 
)

Definition at line 571 of file Reaction.cpp.

Member Function Documentation

◆ validate() [1/3]

void validate ( )
virtual

Ensure that the rate constant and other parameters for this reaction are valid.

Reimplemented from Reaction.

Reimplemented in InterfaceReaction2.

Definition at line 588 of file Reaction.cpp.

References Reaction::equation(), Reaction::input, ArrheniusBase::preExponentialFactor(), and Reaction::validate().

◆ getParameters()

void getParameters ( AnyMap reactionNode) const
virtual

Store the parameters of a Reaction needed to reconstruct an identical object using the newReaction(AnyMap&, Kinetics&) function.

Does not include user-defined fields available in the input map.

Reimplemented from Reaction.

Reimplemented in ThreeBodyReaction2, InterfaceReaction2, and ElectrochemicalReaction2.

Definition at line 599 of file Reaction.cpp.

References Arrhenius2::getParameters(), Reaction::getParameters(), and Reaction::rate_units.

Referenced by ThreeBodyReaction2::getParameters(), and InterfaceReaction2::getParameters().

◆ type()

virtual std::string type ( ) const
inlinevirtual

The type of reaction.

Reimplemented from Reaction.

Reimplemented in ThreeBodyReaction2, and InterfaceReaction2.

Definition at line 227 of file Reaction.h.

◆ validate() [2/3]

void validate ( )
virtual

Ensure that the rate constant and other parameters for this reaction are valid.

Reimplemented from Reaction.

Reimplemented in InterfaceReaction2.

Definition at line 78 of file Reaction.cpp.

References Reaction::type().

◆ validate() [3/3]

virtual void validate ( Kinetics kin)
inlinevirtual

Perform validation checks that need access to a complete Kinetics objects, for.

Reimplemented from Reaction.

Reimplemented in InterfaceReaction2.

Definition at line 82 of file Reaction.h.

Member Data Documentation

◆ rate

Arrhenius2 rate

Definition at line 231 of file Reaction.h.

◆ allow_negative_pre_exponential_factor

bool allow_negative_pre_exponential_factor

Definition at line 232 of file Reaction.h.


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