Package etomica.normalmode

Class MCMoveAtomSuperBox

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.normalmode.MCMoveAtomSuperBox

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveAtomSuperBox
extends MCMoveBoxStep

Standard Monte Carlo atom-displacement trial move. Two atoms are moved at a time in such a way that all the atoms' "images" are being moved at the same time too. This class is written specifically for 32 system size FCC packing

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorArrayListSimple	affectedAtomIterator
protected AtomArrayList	affectedAtomList
protected IAtom	atom0
protected IAtom	atom1
protected IAtom	atomSpeciesA
protected IAtom	atomSpeciesB
protected CoordinateDefinition.BasisCell[][]	boxCells
protected CoordinateDefinition.BasisCell[]	cells
protected CoordinateDefinitionLeafSuperBox	coordinateDefinition
protected MeterPotentialEnergy	energyMeter
protected AtomPair	pair
protected AtomPair	pairAB
protected Potential2	potential
protected IRandom	random
protected int	randomAtom0
protected int	randomAtom1
protected int	randomNumber0
protected int	randomNumber1
protected Vector	translationVector
protected double	uNew
protected double	uOld

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency

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
MCMoveAtomSuperBox(PotentialMaster potentialMaster, IRandom random, Space _space, CoordinateDefinitionLeafSuperBox coordinateDefinition)

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()
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	setBox(Box p)	Sets the box on which this move acts.
void	setPotential(Potential2 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

atomSpeciesA

protected IAtom atomSpeciesA

atomSpeciesB

protected IAtom atomSpeciesB

uOld

protected double uOld

uNew

protected double uNew

random

protected final IRandom random

potential

protected Potential2 potential

pair

protected final AtomPair pair

pairAB

protected final AtomPair pairAB

coordinateDefinition

protected CoordinateDefinitionLeafSuperBox coordinateDefinition

cells

protected CoordinateDefinition.BasisCell[] cells

boxCells

protected CoordinateDefinition.BasisCell[][] boxCells

randomNumber0

protected int randomNumber0

randomNumber1

protected int randomNumber1

randomAtom0

protected int randomAtom0

randomAtom1

protected int randomAtom1

Constructor Detail

MCMoveAtomSuperBox

public MCMoveAtomSuperBox(PotentialMaster potentialMaster,
                          IRandom random,
                          Space _space,
                          CoordinateDefinitionLeafSuperBox coordinateDefinition)

Method Detail

setPotential

public void setPotential(Potential2 newPotential)

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. 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