Package etomica.association

Class MCMoveSmerRotate

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.association.MCMoveSmerRotate

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveSmerRotate
extends MCMoveBoxStep

Standard Monte Carlo atom-displacement trial move.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorArrayListSimple	affectedAtomIterator
protected AssociationManager	associationManager
protected IAtom	atom
protected AtomSource	atomSource
protected Vector	dr
protected Vector	dr2
protected MeterPotentialEnergy	energyMeter
protected boolean	fixOverlap
protected AtomArrayList	newSmerList
protected PotentialMasterCell	potentialMaster
protected Vector	r0
protected IRandom	random
protected RotationTensor	rotationTensor
protected AtomArrayList	smerList
protected Space	space
protected IPotentialAtomic	trimerPotential
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
MCMoveSmerRotate(PotentialMasterCell potentialMaster, IRandom random, Space _space, double stepSize, double stepSizeMax, boolean fixOverlap, IPotentialAtomic trimerPotential)
MCMoveSmerRotate(Simulation sim, PotentialMasterCell potentialMaster, Space _space, IPotentialAtomic trimerPotential)

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()
protected void	doTransform(IAtomOriented a)
boolean	doTrial()	Method to perform trial move.
double	energyChange()
AtomSource	getAtomSource()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
protected int	populateList(AtomArrayList mySmerList)
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setAssociationManager(AssociationManager associationManager)
void	setAtomSource(AtomSource source)
void	setBox(Box p)	Sets the box on which this move acts.

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

energyMeter

protected final MeterPotentialEnergy energyMeter

atom

protected IAtom atom

uOld

protected double uOld

uNew

protected double uNew

atomSource

protected AtomSource atomSource

fixOverlap

protected boolean fixOverlap

random

protected final IRandom random

space

protected Space space

potentialMaster

protected final PotentialMasterCell potentialMaster

dr

protected final Vector dr

dr2

protected final Vector dr2

trimerPotential

protected final IPotentialAtomic trimerPotential

smerList

protected final AtomArrayList smerList

newSmerList

protected final AtomArrayList newSmerList

rotationTensor

protected transient RotationTensor rotationTensor

r0

protected final Vector r0

associationManager

protected AssociationManager associationManager

Constructor Detail

MCMoveSmerRotate

public MCMoveSmerRotate(Simulation sim,
                        PotentialMasterCell potentialMaster,
                        Space _space,
                        IPotentialAtomic trimerPotential)

MCMoveSmerRotate

public MCMoveSmerRotate(PotentialMasterCell potentialMaster,
                        IRandom random,
                        Space _space,
                        double stepSize,
                        double stepSizeMax,
                        boolean fixOverlap,
                        IPotentialAtomic trimerPotential)

Method Detail

setAssociationManager

public void setAssociationManager(AssociationManager associationManager)

doTrial

public boolean doTrial()

Method to perform trial move.

Specified by:

doTrial in class MCMove

populateList

protected int populateList(AtomArrayList mySmerList)

doTransform

protected void doTransform(IAtomOriented a)

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. 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 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.