Package etomica.virial

Class MCMoveClusterAtomQ

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveAtom

etomica.virial.MCMoveClusterAtomQ

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveClusterAtomQ
extends MCMoveAtom

Field Summary

Fields

Modifier and Type	Field	Description
protected MCMoveAtom	mcMove

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Fields inherited from class etomica.integrator.mcmove.MCMoveAtom

affectedAtomIterator, atom, atomSource, energyMeter, fixOverlap, random, space, translationVector, uNew, uOld

Fields inherited from class etomica.integrator.mcmove.MCMoveBox

box, perParticleFrequency

Fields inherited from class etomica.integrator.mcmove.MCMoveBoxStep

stepSize, stepSizeMax, stepSizeMin

Constructor Summary

Constructors

Constructor	Description
MCMoveClusterAtomQ(IRandom random, Space space, MCMoveAtom mcMove)

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()
AtomIterator	affectedAtoms(Box aBox)	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()
double	energyChange(Box aBox)	Returns the change in the energy of the given box that results from the trial move.
AtomSource	getAtomSource()	The AtomSource is used to select the atom at the beginning of the trial
Box	getBox()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setAtomSource(AtomSource source)
void	setBox(Box p)	Sets the box on which this move acts.
java.lang.String	toString()

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class etomica.integrator.mcmove.MCMoveBox

isNominallyPerParticleFrequency

Methods inherited from class etomica.integrator.mcmove.MCMoveBoxStep

getStepSize, getStepSizeDimension, getStepSizeMax, getStepSizeMaxDimension, getStepSizeMin, getStepSizeMinDimension, setStepSize, setStepSizeMax, setStepSizeMin

Methods inherited from class java.lang.Object

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

Field Detail

mcMove

protected final MCMoveAtom mcMove

Constructor Detail

MCMoveClusterAtomQ

public MCMoveClusterAtomQ(IRandom random,
                          Space space,
                          MCMoveAtom mcMove)

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.

Overrides:

doTrial in class MCMoveAtom

setBox

public void setBox(Box p)

Description copied from class: MCMoveBox

Sets the box on which this move acts. The box itself can be changed via this method, if desired.

Overrides:

setBox in class MCMoveAtom

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).

Overrides:

getChi in class MCMoveAtom

Parameters:

temperature - used to compute chi

Returns:

chi

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.

Overrides:

rejectNotify in class MCMoveAtom

acceptNotify

public void acceptNotify()

Description copied from class: MCMove

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

Overrides:

acceptNotify in class MCMoveAtom

energyChange

public double energyChange()

Overrides:

energyChange in class MCMoveAtom

affectedAtoms

public AtomIterator affectedAtoms()

Overrides:

affectedAtoms in class MCMoveAtom

getAtomSource

public AtomSource getAtomSource()

Description copied from class: MCMoveAtom

The AtomSource is used to select the atom at the beginning of the trial

Overrides:

getAtomSource in class MCMoveAtom

Returns:

the atomSource.

setAtomSource

public void setAtomSource(AtomSource source)

Overrides:

setAtomSource in class MCMoveAtom

Parameters:

source - The atomSource to set.

getBox

public Box getBox()

Overrides:

getBox in class MCMoveBox

Returns:

the box(s) on which this move acts.

affectedAtoms

public AtomIterator affectedAtoms(Box aBox)

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.

Overrides:

affectedAtoms in class MCMoveBox

energyChange

public double energyChange(Box aBox)

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.

Overrides:

energyChange in class MCMoveBox

toString

public java.lang.String toString()

Overrides:

toString in class MCMoveBox