Package etomica.integrator.mcmove

Class MCMoveMoleculeExchange

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveMoleculeExchange

Direct Known Subclasses:

MCMoveMoleculeExchangeVLE

public class MCMoveMoleculeExchange
extends MCMove

Performs a trial that results in the exchange of a molecule from one box to another. Primary use is as an elementary move in a Gibbs ensemble simulation

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box1
protected Box	box2
protected IntegratorBox	integrator1
protected IntegratorBox	integrator2
protected RandomPositionSource	positionSource

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Constructor Summary

Constructors

Constructor	Description
MCMoveMoleculeExchange(PotentialMaster potentialMaster, IRandom random, Space space, IntegratorBox integrator1, IntegratorBox integrator2)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Method called by IntegratorMC in the event that the most recent trial is accepted.
AtomIterator	affectedAtoms(Box box)	Returns an iterator that yields the atoms that were affected by the trial move the last time doTrial was invoked (regardless of whether the move was accepted).
boolean	doTrial()	Method to perform trial move.
double	energyChange(Box box)	Returns the change in the energy of the given box that results from the trial move.
IMoleculePositionDefinition	getAtomPositionDefinition()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
MoleculeSource	getMoleculeSource()	Returns the AtomSource this class uses to pick molecules to delete.
RandomPositionSource	getPositionSource()	Returns the RandomPositionSource used by this move.
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setAtomPositionDefinition(IMoleculePositionDefinition atomPositionDefinition)
void	setMoleculeSource(MoleculeSource newMoleculeSource)	Sets the AtomSource this class uses to pick molecules to delete.
void	setPositionSource(RandomPositionSource newPositionSource)	Sets a new RandomPositionSource for this move to use.

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker, toString

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Field Detail

box1

protected Box box1

box2

protected Box box2

integrator1

protected final IntegratorBox integrator1

integrator2

protected final IntegratorBox integrator2

positionSource

protected RandomPositionSource positionSource

Constructor Detail

MCMoveMoleculeExchange

public MCMoveMoleculeExchange(PotentialMaster potentialMaster,
                              IRandom random,
                              Space space,
                              IntegratorBox integrator1,
                              IntegratorBox integrator2)

Method Detail

doTrial

public boolean doTrial()

Description copied from class: MCMove

Method to perform trial move. Returns false if the trial could not be attempted, for example if there were no molecules in the box and the trial is designed to displace an atom; returns true otherwise.

Specified by:

doTrial in class MCMove

setPositionSource

public void setPositionSource(RandomPositionSource newPositionSource)

Sets a new RandomPositionSource for this move to use. By default, a position source is used which assumes rectangular boundaries.

getPositionSource

public RandomPositionSource getPositionSource()

Returns the RandomPositionSource used by this move.

setMoleculeSource

public void setMoleculeSource(MoleculeSource newMoleculeSource)

Sets the AtomSource this class uses to pick molecules to delete.

getMoleculeSource

public MoleculeSource getMoleculeSource()

Returns the AtomSource this class uses to pick molecules to delete.

getChi

public double getChi(double temperature)

Description copied from class: MCMove

Chi is the parameter within standard Metropolis Monte Carlo. The probability of accepting the move is given by min(1,chi).

Specified by:

getChi in class MCMove

Parameters:

temperature - used to compute chi

Returns:

chi

acceptNotify

public void acceptNotify()

Description copied from class: MCMove

Method called by IntegratorMC in the event that the most recent trial is accepted.

Specified by:

acceptNotify in class MCMove

rejectNotify

public void rejectNotify()

Description copied from class: MCMove

Method called by IntegratorMC in the event that the most recent trial move is rejected. This method should cause the system to be restored to the condition before the most recent call to doTrial.

Specified by:

rejectNotify in class MCMove

affectedAtoms

public final AtomIterator affectedAtoms(Box box)

Description copied from class: MCMove

Returns an iterator that yields the atoms that were affected by the trial move the last time doTrial was invoked (regardless of whether the move was accepted). This information usually is not needed, but it is available in cases where required by objects that perform some activity while the move is in progress, or need to update after the move is completed. Such objects can receive notification of the move's completion by registering with the IntegratorMC as MCMoveEventListeners. If the move caused an atom to be removed from the box, it will not be returned because that Atom is not considered an affected Atom.

Specified by:

affectedAtoms in class MCMove

energyChange

public double energyChange(Box box)

Description copied from class: MCMove

Returns the change in the energy of the given box that results from the trial move. Should be called only after lnProbabilityRatio(); returns Double.NaN if invoked between calls to doTrial and lnProbabilityRatio.

Specified by:

energyChange in class MCMove

getAtomPositionDefinition

public IMoleculePositionDefinition getAtomPositionDefinition()

Returns:

Returns the atomPositionDefinition.

setAtomPositionDefinition

public void setAtomPositionDefinition(IMoleculePositionDefinition atomPositionDefinition)

Parameters:

atomPositionDefinition - The atomPositionDefinition to set.