Reaction type for advancing a KMCSingleState for Kinetic Monte Carlo. More...

#include <CD_KMCSingleStateReaction.H>

Public Member Functions
	KMCSingleStateReaction ()=default
	Default constructor.

	KMCSingleStateReaction (const KMCSingleStateReaction &)=default
	Copy constructor.

	KMCSingleStateReaction (const std::list< size_t > &a_reactants, const std::list< size_t > &a_products) noexcept
	Full constructor, sets reactants and products.

virtual	~KMCSingleStateReaction ()
	Destructor.

Real &	rate () const noexcept
	Get modifiable reaction rate.

Real	propensity (const State &a_state) const noexcept
	Compute the propensity function for this reaction type.

T	computeCriticalNumberOfReactions (const State &a_state) const noexcept
	Compute the number of times the reaction can fire before exhausting one of the reactants.

const std::list< size_t > &	getReactants () const noexcept
	Get the reactants involved in the reaction.

T	getStateChange (const size_t a_particleReactant) const noexcept
	Get the state change due to a change in the input reactant species.

void	advanceState (State &a_state, const T &a_numReactions) const noexcept
	Advance the incoming state with the number of reactions.

Static Public Member Functions
static T	population (const size_t &a_reactant, const State &a_state) noexcept
	Get the population of the reactant in the input state.

Protected Member Functions
void	computeStateChanges () noexcept
	Compute state change vectors from the reactant/product lists.

Protected Attributes
Real	m_rate
	Reaction rate.

Real	m_propensityFactor
	Factor for the case where two or more particles of the same species react.

std::list< size_t >	m_reactants
	Reactants.

std::list< size_t >	m_products
	Products.

std::map< size_t, T >	m_stateChange
	State change for reactants/products.

Detailed Description

template<typename State = KMCSingleState<long long>, typename T = long long>
class KMCSingleStateReaction< State, T >

Reaction type for advancing a KMCSingleState for Kinetic Monte Carlo.

Note: T is the integer type used for the state.

Constructor & Destructor Documentation

◆ KMCSingleStateReaction()

template<typename State , typename T >

KMCSingleStateReaction< State, T >::KMCSingleStateReaction	(	const std::list< size_t > &	a_reactants,
		const std::list< size_t > &	a_products
	)

inlinenoexcept

Full constructor, sets reactants and products.

For a reaction X_0 -> X_0 + X_0 we have a_reactants = [0] and a_products = [0,0].

Parameters

[in]	a_reactants	Species on the left-hand side of the reaction.
[in]	a_products	Species on the right-hand side of the reaction.

Member Function Documentation

◆ advanceState()

template<typename State , typename T >

void KMCSingleStateReaction< State, T >::advanceState	(	State &	a_state,
		const T &	a_numReactions
	)		const

inlinenoexcept

Advance the incoming state with the number of reactions.

Parameters

[in,out]	a_state	State vector.
[in]	a_numReactions	Number of reactions.

◆ computeCriticalNumberOfReactions()

template<typename State , typename T >

T KMCSingleStateReaction< State, T >::computeCriticalNumberOfReactions ( const State & a_state ) const

inlinenoexcept

Compute the number of times the reaction can fire before exhausting one of the reactants.

Parameters

[in] a_state State vector.

Returns: Critical number of reactions.

◆ getReactants()

template<typename State , typename T >

const std::list< size_t > & KMCSingleStateReaction< State, T >::getReactants ( ) const

inlinenoexcept

Get the reactants involved in the reaction.

Returned by reference for the same reason as in KMCDualStateReaction: KMCSolver walks this list once per reaction per grid cell when assembling the reactant set for the time step calculation, and returning by value deep-copied the list on every walk.

Returns: m_reactants

◆ getStateChange()

template<typename State , typename T >

T KMCSingleStateReaction< State, T >::getStateChange ( const size_t a_particleReactant ) const

inlinenoexcept

Get the state change due to a change in the input reactant species.

Parameters

[in] a_particleReactant Reactant species.

Returns: State change for the reactant.

◆ population()

template<typename State , typename T >

T KMCSingleStateReaction< State, T >::population	(	const size_t &	a_reactant,
		const State &	a_state
	)

inlinestaticnoexcept

Get the population of the reactant in the input state.

Parameters

[in]	a_reactant	Reactant.
[in]	a_state	State.

Returns: Population of the reactant.

◆ propensity()

template<typename State , typename T >

Real KMCSingleStateReaction< State, T >::propensity ( const State & a_state ) const

inlinenoexcept

Compute the propensity function for this reaction type.

Parameters

[in] a_state State vector.

Returns: Reaction propensity.

Note: User should set the rate before calling this routine.

◆ rate()

template<typename State , typename T >

Real & KMCSingleStateReaction< State, T >::rate ( ) const

inlinenoexcept

Get modifiable reaction rate.

Returns: m_rate

Member Data Documentation

◆ m_propensityFactor

template<typename State = KMCSingleState<long long>, typename T = long long>

Real KMCSingleStateReaction< State, T >::m_propensityFactor

protected

Factor for the case where two or more particles of the same species react.

For reactions X + X -> null the propensity is k * X * (X-1)/2 because there are X * (X-1)/2 unique pairs of particles in the cell.

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

Source/KineticMonteCarlo/CD_KMCSingleStateReaction.H
Source/KineticMonteCarlo/CD_KMCSingleStateReactionImplem.H

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ KMCSingleStateReaction()

Member Function Documentation

◆ advanceState()

◆ computeCriticalNumberOfReactions()

◆ getReactants()

◆ getStateChange()

◆ population()

◆ propensity()

◆ rate()

Member Data Documentation

◆ m_propensityFactor