Package etomica.models.nitrogen

Class MCMoveRotateMolecule3DSuperBox

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.models.nitrogen.MCMoveRotateMolecule3DSuperBox

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveRotateMolecule3DSuperBox
extends MCMoveMolecule
implements MCMoveMolecular

MC Rotate Move 3D for superbox The potential master that being passed in this class is a "full-strength" potential without multiplying by 0.5 for the speciesA and speciesB interaction.

Field Summary

Fields

Modifier and Type	Field	Description
protected IMolecule	affectedMol
protected MoleculeIteratorArrayListSimple	affectedMoleculeIterator
protected MoleculeArrayList	affectedMoleculeList
protected CoordinateDefinition.BasisCell[]	basisCell
protected CoordinateDefinitionNitrogenSuperBox	coordinateDef
int	count
int	count1
boolean	flag
boolean	flag1
protected int[][]	molIndex
protected int	molNum
protected int	nA
protected MoleculePair	pairAB
protected IMoleculePositionDefinition	positionDefinition
protected IPotentialMolecular	potentialAA
protected Vector	r0
protected IRandom	random
protected RotationTensor	rotationTensor
protected double	uCorrect
protected double	uNewPE
protected double	uOldPE

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, energyMeter, groupTranslationVector, molecule, moleculeSource, moveMoleculeAction, space, uNew, uOld

Constructor Summary

Constructors

Constructor	Description
MCMoveRotateMolecule3DSuperBox(PotentialMaster potentialMaster, IRandom random, Space _space, int nC, int basis, CoordinateDefinitionNitrogenSuperBox coordinateDef)

Method Summary

Modifier and Type	Method	Description
MoleculeIterator	affectedMolecules(Box aBox)
protected void	doTransform(IMolecule molecule, Vector r0)
boolean	doTrial()	Method to perform trial move.
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setPotential(IPotentialMolecular 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 etomica.integrator.mcmove.MCMoveMolecule

acceptNotify, affectedAtoms, 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

count

public int count

count1

public int count1

flag

public boolean flag

flag1

public boolean flag1

nA

protected int nA

molIndex

protected int[][] molIndex

molNum

protected int molNum

random

protected IRandom random

basisCell

protected CoordinateDefinition.BasisCell[] basisCell

affectedMol

protected IMolecule affectedMol

coordinateDef

protected CoordinateDefinitionNitrogenSuperBox coordinateDef

affectedMoleculeIterator

protected MoleculeIteratorArrayListSimple affectedMoleculeIterator

affectedMoleculeList

protected MoleculeArrayList affectedMoleculeList

pairAB

protected MoleculePair pairAB

potentialAA

protected IPotentialMolecular potentialAA

uOldPE

protected double uOldPE

uNewPE

protected double uNewPE

uCorrect

protected double uCorrect

Constructor Detail

MCMoveRotateMolecule3DSuperBox

public MCMoveRotateMolecule3DSuperBox(PotentialMaster potentialMaster,
                                      IRandom random,
                                      Space _space,
                                      int nC,
                                      int basis,
                                      CoordinateDefinitionNitrogenSuperBox coordinateDef)

Method Detail

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

affectedMolecules

public MoleculeIterator affectedMolecules(Box aBox)

Specified by:

affectedMolecules in interface MCMoveMolecular

Overrides:

affectedMolecules in class MCMoveMolecule

doTransform

protected void doTransform(IMolecule molecule,
                           Vector r0)

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

setPotential

public void setPotential(IPotentialMolecular newPotential)