A reaction which follows mass-action kinetics with a modified Arrhenius reaction rate. More...
#include <Reaction.h>
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< ReactionRate > | rate () |
| Get reaction rate pointer. More... | |
| void | setRate (shared_ptr< ReactionRate > rate) |
| Set reaction rate pointer. More... | |
| shared_ptr< ThirdBody > | thirdBody () |
| 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< ReactionRate > | m_rate |
| Reaction rate used by generic reactions. More... | |
| shared_ptr< ThirdBody > | m_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]
|
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()
|
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()
|
inlinevirtual |
The type of reaction.
Reimplemented from Reaction.
Reimplemented in ThreeBodyReaction2, and InterfaceReaction2.
Definition at line 227 of file Reaction.h.
◆ validate() [2/3]
|
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]
|
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:
