Package etomica.integrator.mcmove

Class MCMoveRotateMolecule3D

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.integrator.mcmove.MCMoveRotateMolecule3D

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

Direct Known Subclasses:

MCMoveClusterRotateMolecule3D, MCMoveClusterRotateMoleculeMulti, MCMoveMoleculeRotateAssociated, MCMoveRotateMoleculePhiTheta

public class MCMoveRotateMolecule3D
extends MCMoveMolecule

Field Summary

Fields

Modifier and Type	Field	Description
protected IMoleculePositionDefinition	positionDefinition
protected Vector	r0
protected RotationTensor	rotationTensor

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

Fields inherited from class etomica.integrator.mcmove.MCMoveMolecule

affectedAtomIterator, affectedMoleculeIterator, energyMeter, groupTranslationVector, molecule, moleculeSource, moveMoleculeAction, random, space, uNew, uOld

Constructor Summary

Constructors

Constructor	Description
MCMoveRotateMolecule3D(PotentialMaster potentialMaster, IRandom random, Space _space)

Method Summary

Modifier and Type	Method	Description
protected void	doTransform()
boolean	doTrial()	Method to perform trial move.
IMoleculePositionDefinition	getPositionDefinition()
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setPositionDefinition(IMoleculePositionDefinition positionDefinition)

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 etomica.integrator.mcmove.MCMoveMolecule

acceptNotify, affectedAtoms, affectedMolecules, energyChange, getAtomSource, getChi, setBox, setMoleculeSource

Methods inherited from class java.lang.Object

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

Field Detail

r0

protected transient Vector r0

rotationTensor

protected transient RotationTensor rotationTensor

positionDefinition

protected IMoleculePositionDefinition positionDefinition

Constructor Detail

MCMoveRotateMolecule3D

public MCMoveRotateMolecule3D(PotentialMaster potentialMaster,
                              IRandom random,
                              Space _space)

Method Detail

getPositionDefinition

public IMoleculePositionDefinition getPositionDefinition()

setPositionDefinition

public void setPositionDefinition(IMoleculePositionDefinition positionDefinition)

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 MCMoveMolecule

doTransform

protected void doTransform()

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 MCMoveMolecule