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

#include <CD_KMCDualStateReaction.H>

Public Member Functions
	KMCDualStateReaction ()=default
	Disallowed constructor. Use the full constructor.

	KMCDualStateReaction (const KMCDualStateReaction &)=default
	Copy constructor (uses default).

	KMCDualStateReaction (const std::list< size_t > &a_lhsReactives, const std::list< size_t > &a_rhsReactives, const std::list< size_t > &a_rhsNonReactives) noexcept
	Full constructor.

virtual	~KMCDualStateReaction ()
	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.

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

std::list< size_t >	getReactiveProducts () const noexcept
	Get the products from the reaction.

std::list< size_t >	getNonReactiveProducts () const noexcept
	Get the non-reactive products from the reaction.

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

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.

void	sanityCheck (const State &a_state) const noexcept
	Debugging function which ensures that the class data holders do not reach out of the incoming state.

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_lhsReactives
	Reactive species.

std::list< size_t >	m_rhsReactives
	Product species.

std::list< size_t >	m_rhsNonReactives
	Non-reactive product species.

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

std::map< size_t, T >	m_nonReactiveStateChange
	State change for non-reactive products.

Detailed Description

template<typename State = KMCDualState<long long>, typename T = long long>
class KMCDualStateReaction< State, T >

Reaction type for advancing a KMCDualState for Kinetic Monte Carlo.

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

Constructor & Destructor Documentation

◆ KMCDualStateReaction()

template<typename State , typename T >

KMCDualStateReaction< State, T >::KMCDualStateReaction	(	const std::list< size_t > &	a_lhsReactives,
		const std::list< size_t > &	a_rhsReactives,
		const std::list< size_t > &	a_rhsNonReactives
	)

inlinenoexcept

Full constructor.

Parameters

[in]	a_lhsReactives	Reactive species on the left-hand side of the reaction (i.e., the reactants)
[in]	a_rhsReactives	Reactive species on the right-hand side of the reaction (i.e., the products)
[in]	a_rhsNonReactives	Non-reactive species on the right-hand side of the reaction (i.e., piggybacked products)

Member Function Documentation

◆ advanceState()

template<typename State , typename T >

void KMCDualStateReaction< 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 KMCDualStateReaction< 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

◆ getNonReactiveProducts()

template<typename State , typename T >

std::list< size_t > KMCDualStateReaction< State, T >::getNonReactiveProducts ( ) const

inlinenoexcept

Get the non-reactive products from the reaction.

Returns: m_rhsNonReactives

◆ getReactants()

template<typename State , typename T >

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

inlinenoexcept

Get the reactants in the reaction.

Returns: m_lhsReactives

◆ getReactiveProducts()

template<typename State , typename T >

std::list< size_t > KMCDualStateReaction< State, T >::getReactiveProducts ( ) const

inlinenoexcept

Get the products from the reaction.

Returns: m_rhsReactives

◆ getStateChange()

template<typename State , typename T >

T KMCDualStateReaction< State, T >::getStateChange ( const size_t a_reactant ) const

inlinenoexcept

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

Parameters

[in] a_reactant Reactive species

◆ population()

template<typename State , typename T >

T KMCDualStateReaction< 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	Reactive species
[in]	a_state	State vector

◆ propensity()

template<typename State , typename T >

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

inlinenoexcept

Compute the propensity function for this reaction type.

Parameters

[in] a_state State vector

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

◆ rate()

template<typename State , typename T >

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

inlinenoexcept

Get modifiable reaction rate.

Returns: m_rate

◆ sanityCheck()

template<typename State , typename T >

void KMCDualStateReaction< State, T >::sanityCheck ( const State & a_state ) const

inlineprotectednoexcept

Debugging function which ensures that the class data holders do not reach out of the incoming state.

This is necessary because PlasmaReaction does not have compile-time size restrictions on the incoming state. The internals of this method uses Chombo assertions so the compiler should be able to take this function out of the executable if compiling with the correct flags.

Member Data Documentation

◆ m_propensityFactor

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

Real KMCDualStateReaction< 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_KMCDualStateReaction.H
Source/KineticMonteCarlo/CD_KMCDualStateReactionImplem.H

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ KMCDualStateReaction()

Member Function Documentation

◆ advanceState()

◆ computeCriticalNumberOfReactions()

◆ getNonReactiveProducts()

◆ getReactants()

◆ getReactiveProducts()

◆ getStateChange()

◆ population()

◆ propensity()

◆ rate()

◆ sanityCheck()

Member Data Documentation

◆ m_propensityFactor