Package etomica.association

Class MCMoveRotateAssociated

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveAtom

etomica.association.MCMoveRotateAssociated

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveRotateAssociated
extends MCMoveAtom

Performs a rotation of an atom (not a molecule) that has an orientation coordinate.

Field Summary

Fields

Modifier and Type	Field	Description
protected AssociationManager	associationManager
protected Vector	dr
protected int	maxLength
protected AtomArrayList	smerList

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
MCMoveRotateAssociated(PotentialMaster potentialMaster, IRandom random, Space _space)

Method Summary

Modifier and Type	Method	Description
boolean	doTrial()	Method to perform trial move.
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	setBox(Box box)	Sets the box on which this move acts.
void	setMaxLength(int i)

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class etomica.integrator.mcmove.MCMoveAtom

acceptNotify, affectedAtoms, energyChange, getAtomSource, setAtomSource

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

associationManager

protected AssociationManager associationManager

smerList

protected final AtomArrayList smerList

dr

protected final Vector dr

maxLength

protected int maxLength

Constructor Detail

MCMoveRotateAssociated

public MCMoveRotateAssociated(PotentialMaster potentialMaster,
                              IRandom random,
                              Space _space)

Method Detail

setAssociationManager

public void setAssociationManager(AssociationManager associationManager)

setBox

public void setBox(Box box)

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

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

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

populateList

protected int populateList(AtomArrayList mySmerList)

setMaxLength

public void setMaxLength(int i)

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