Package etomica.normalmode

Class MCMoveAtomCoupled

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.normalmode.MCMoveAtomCoupled

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveAtomCoupled
extends MCMoveBoxStep

Standard Monte Carlo atom-displacement trial move. Two atoms are moved at a time in such a way that the geometric center of the system is not changed.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorArrayListSimple	affectedAtomIterator
protected AtomArrayList	affectedAtomList
protected IAtom	atom0
protected IAtom	atom1
protected AtomSetSinglet	atomSinglet
protected AtomSource	atomSource
protected IPotentialAtomic	constraintPotential
protected boolean	doExcludeNonNeighbors
protected MeterPotentialEnergy	energyMeter
protected AtomPair	pair
protected IPotentialAtomic[]	pairPotential
protected int	pairPotentialIndex
protected IRandom	random
protected Vector	translationVector
protected double	uNew
protected double	uOld

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

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
MCMoveAtomCoupled(PotentialMaster potentialMaster, MeterPotentialEnergy energyMeter, IRandom random, Space _space)

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()
boolean	doTrial()	Method to perform trial move.
double	energyChange()
AtomSource	getAtomSource()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
boolean	getDoExcludeNonNeighbors()	Returns true if the move does not explicitly calculate the potential for atom pairs that are not neighbors (as determined by the potentialMaster).
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.
void	setConstraint(IPotentialAtomic newConstraintPotential)
void	setDoExcludeNonNeighbors(boolean newDoExcludeNonNeighbors)	Configures the move to not explicitly calculate the potential for atom pairs that are not neighbors (as determined by the potentialMaster).
void	setPotential(IPotentialAtomic newPotential)
void	setPotential(IPotentialAtomic[] newPotential)

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class etomica.integrator.mcmove.MCMoveBox

affectedAtoms, energyChange, getBox, isNominallyPerParticleFrequency, toString

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

affectedAtomIterator

protected final AtomIteratorArrayListSimple affectedAtomIterator

affectedAtomList

protected final AtomArrayList affectedAtomList

energyMeter

protected final MeterPotentialEnergy energyMeter

translationVector

protected final Vector translationVector

atom0

protected IAtom atom0

atom1

protected IAtom atom1

uOld

protected double uOld

uNew

protected double uNew

atomSource

protected AtomSource atomSource

random

protected final IRandom random

pairPotential

protected IPotentialAtomic[] pairPotential

pair

protected final AtomPair pair

atomSinglet

protected final AtomSetSinglet atomSinglet

doExcludeNonNeighbors

protected boolean doExcludeNonNeighbors

pairPotentialIndex

protected int pairPotentialIndex

constraintPotential

protected IPotentialAtomic constraintPotential

Constructor Detail

MCMoveAtomCoupled

public MCMoveAtomCoupled(PotentialMaster potentialMaster,
                         MeterPotentialEnergy energyMeter,
                         IRandom random,
                         Space _space)

Method Detail

setPotential

public void setPotential(IPotentialAtomic[] newPotential)

setPotential

public void setPotential(IPotentialAtomic newPotential)

setConstraint

public void setConstraint(IPotentialAtomic newConstraintPotential)

doTrial

public boolean doTrial()

Method to perform trial move.

Specified by:

doTrial in class MCMove

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

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

acceptNotify

public void acceptNotify()

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

Specified by:

acceptNotify in class MCMove

rejectNotify

public void rejectNotify()

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

Specified by:

rejectNotify in class MCMove

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

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 MCMoveBox

getAtomSource

public AtomSource getAtomSource()

Returns:

Returns the atomSource.

setAtomSource

public void setAtomSource(AtomSource source)

Parameters:

source - The atomSource to set.

setDoExcludeNonNeighbors

public void setDoExcludeNonNeighbors(boolean newDoExcludeNonNeighbors)

Configures the move to not explicitly calculate the potential for atom pairs that are not neighbors (as determined by the potentialMaster). Setting this has an effect only if the potentialMaster is an instance of PotentialMasterList

getDoExcludeNonNeighbors

public boolean getDoExcludeNonNeighbors()

Returns true if the move does not explicitly calculate the potential for atom pairs that are not neighbors (as determined by the potentialMaster).