KMCDualState< T > Class Template Reference

Declaration of a "dual state" for advancing with the Kinetic Monte Carlo module. More...

#include <CD_KMCDualState.H>

Public Types
using	State = std::vector< T >

Public Member Functions
	KMCDualState ()=default
	Default constructor.
	KMCDualState (const KMCDualState &)=default
	Copy constructor.
	KMCDualState (const KMCDualState &&)=delete
	Disallowed move constructor.
	KMCDualState (const size_t a_numReactiveSpecies, const size_t a_numNonReactiveSpecies) noexcept
	Full constructor.
virtual	~KMCDualState ()
	Destructor.
KMCDualState &	operator= (const KMCDualState &)=default
	Copy assignment constructor.
KMCDualState &	operator= (const KMCDualState &&)=delete
	Disallowed move assignement.
void	define (const size_t a_numReactiveSpecies, const size_t a_numNonReactiveSpecies) noexcept
	Define function constructor.
bool	isValidState () const noexcept
	Check if state is a valid state. An invalid state will have a negative number of reactants/non-reactants.
State &	getReactiveState () noexcept
	Get modifiable reactive state.
const State &	getReactiveState () const noexcept
	Get reactive state.
State &	getNonReactiveState () noexcept
	Get modifiable non-reactive state.
const State &	getNonReactiveState () const noexcept
	Get non-reactive state.
std::vector< T >	linearOut () const noexcept
	Linearize the state onto an output vector.
void	linearIn (const std::vector< T > &a_linearizedState) noexcept
	Linearize the input buffer.

Protected Attributes
int	m_numReactiveSpecies
	Number of reactive species.
int	m_numNonReactiveSpecies
	Number of non-reactive species.
State	m_reactiveState
	Reactive state.
State	m_nonReactiveState
	Non-reactive state.

Detailed Description

template<typename T = long long>
class KMCDualState< T >

Declaration of a "dual state" for advancing with the Kinetic Monte Carlo module.

This state consists of both reactive and non-reactive species. The reactive species can appear on the left- and right-hand side of the reaction. The non-reactive species can only appear on the right-hand side of the reaction.

Note

The template parameter indicates the integer type used for tracking the states.

Constructor & Destructor Documentation

KMCDualState()

template<typename T >

KMCDualState< T >::KMCDualState ( const size_t  a_numReactiveSpecies, const size_t  a_numNonReactiveSpecies  )

inlinenoexcept

Full constructor.

Parameters

[in]	a_numReactiveSpecies	Number of reactive species in the state vector.
[in]	a_numNonReactiveSpecies	Number of non-reactive species in the state vector.

Member Function Documentation

define()

template<typename T >

void KMCDualState< T >::define ( const size_t  a_numReactiveSpecies, const size_t  a_numNonReactiveSpecies  )

inlinenoexcept

Define function constructor.

Parameters

[in]	a_numReactiveSpecies	Number of reactive species in the state vector.
[in]	a_numNonReactiveSpecies	Number of non-reactive species in the state vector.

getNonReactiveState() [1/2]

template<typename T >

const KMCDualState< T >::State & KMCDualState< T >::getNonReactiveState ( ) const

inlinenoexcept

Get non-reactive state.

Returns

m_nonReactiveState

getNonReactiveState() [2/2]

template<typename T >

KMCDualState< T >::State & KMCDualState< T >::getNonReactiveState ( )

inlinenoexcept

Get modifiable non-reactive state.

Returns

m_nonReactiveState

getReactiveState() [1/2]

template<typename T >

const KMCDualState< T >::State & KMCDualState< T >::getReactiveState ( ) const

inlinenoexcept

Get reactive state.

Returns

m_reactiveState

getReactiveState() [2/2]

template<typename T >

KMCDualState< T >::State & KMCDualState< T >::getReactiveState ( )

inlinenoexcept

Get modifiable reactive state.

Returns

m_reactiveState

linearIn()

template<typename T >

void KMCDualState< T >::linearIn ( const std::vector< T > &  a_linearizedState )

inlinenoexcept

Linearize the input buffer.

This routine should take the input vector and linearize it onto the current state. This is mostly used by KMCSolver when computing the Jacobians for implicit updates.

Parameters

[in]

a_linearizedState

Linearized state vector

linearOut()

template<typename T >

std::vector< T > KMCDualState< T >::linearOut ( ) const

inlinenoexcept

Linearize the state onto an output vector.

This is mostly by KMCSolver when computing the necessary Jacobians for implicit updates

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

• Source/KineticMonteCarlo/CD_KMCDualState.H
• Source/KineticMonteCarlo/CD_KMCDualStateImplem.H