Reaction Class Reference

Intermediate class which stores data about a reaction and its rate parameterization so that it can be added to a Kinetics object. More...

#include <Reaction.h>

Inheritance diagram for Reaction:

Collaboration diagram for Reaction:

Public Member Functions
	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	validate ()
	Ensure that the rate constant and other parameters for this reaction are valid. More...

Public Attributes
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...

Detailed Description

Intermediate class which stores data about a reaction and its rate parameterization so that it can be added to a Kinetics object.

Definition at line 23 of file Reaction.h.

Member Function Documentation

reactantString()

std::string reactantString ( ) const

virtual

The reactant side of the chemical equation for this reaction.

Reimplemented in FalloffReaction, and ThreeBodyReaction.

Definition at line 66 of file Reaction.cpp.

Referenced by ThreeBodyReaction::reactantString(), and FalloffReaction::reactantString().

productString()

std::string productString ( ) const

virtual

The product side of the chemical equation for this reaction.

Reimplemented in FalloffReaction, and ThreeBodyReaction.

Definition at line 81 of file Reaction.cpp.

Referenced by ThreeBodyReaction::productString(), and FalloffReaction::productString().

equation()

std::string equation

(

)

const

The chemical equation for this reaction.

Definition at line 96 of file Reaction.cpp.

Referenced by InterfaceKinetics::buildSurfaceArrhenius(), ElementaryReaction::validate(), FalloffReaction::validate(), and PlogReaction::validate().

validate()

void validate ( )

virtual

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

Reimplemented in PlogReaction, FalloffReaction, and ElementaryReaction.

Definition at line 45 of file Reaction.cpp.

Referenced by ElementaryReaction::validate(), FalloffReaction::validate(), and PlogReaction::validate().

Member Data Documentation

reaction_type

int reaction_type

Type of the reaction.

The valid types are listed in the file, reaction_defs.h, with constants ending in RXN.

Definition at line 46 of file Reaction.h.

Referenced by InterfaceKinetics::addReaction().

reactants

Composition reactants

Reactant species and stoichiometric coefficients.

Definition at line 49 of file Reaction.h.

Referenced by InterfaceKinetics::addReaction(), InterfaceKinetics::buildSurfaceArrhenius(), and InterfaceKinetics::determineFwdOrdersBV().

products

Composition products

Product species and stoichiometric coefficients.

Definition at line 52 of file Reaction.h.

Referenced by InterfaceKinetics::addReaction(), and InterfaceKinetics::determineFwdOrdersBV().

orders

Composition orders

Forward reaction order with respect to specific species.

By default, mass-action kinetics is assumed, with the reaction order equal to each reactant's stoichiometric coefficient.

Definition at line 57 of file Reaction.h.

Referenced by InterfaceKinetics::addReaction(), InterfaceKinetics::buildSurfaceArrhenius(), and InterfaceKinetics::determineFwdOrdersBV().

id

std::string id

An identification string for the reaction, used in some filtering operations.

Definition at line 61 of file Reaction.h.

reversible

bool reversible

True if the current reaction is reversible. False otherwise.

Definition at line 64 of file Reaction.h.

Referenced by InterfaceKinetics::addReaction().

duplicate

bool duplicate

True if the current reaction is marked as duplicate.

Definition at line 67 of file Reaction.h.

allow_nonreactant_orders

bool allow_nonreactant_orders

True if reaction orders can be specified for non-reactant species.

Default is false.

Definition at line 71 of file Reaction.h.

allow_negative_orders

bool allow_negative_orders

True if negative reaction orders are allowed. Default is false.

Definition at line 74 of file Reaction.h.

input

AnyMap input

Input data used for specific models.

Definition at line 77 of file Reaction.h.

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

• Reaction.h
• Reaction.cpp