Package etomica.normalmode

Class MCMoveVolumeSolidNPTMolecularOriented

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.normalmode.MCMoveVolumeSolidNPTMolecular

etomica.normalmode.MCMoveVolumeSolidNPTMolecularOriented

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveVolumeSolidNPTMolecularOriented
extends MCMoveVolumeSolidNPTMolecular

Class which handles orientation of linear molecules during volume change trials. During compression, the orientation is scaled back toward the nominal orientation according to latticeScale as calculated by the superClass.

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector	com
protected double	cosNominalTheta
protected Vector	dr
protected Vector[]	drSum
protected Vector[]	drSumSave
protected int	maxMolecule
protected double	maxPhi
protected Vector	orientation
protected RotationTensor	rotationTensor
protected double	thetaFrac

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.normalmode.MCMoveVolumeSolidNPTMolecular

affectedAtomIterator, boxSize, comOld, D, dest, energyMeter, inflate, latticeBox, latticeScale, moleculeCenter, pressure, random, temperature, translateTo, uLat0, uLatFunction, uNew, uOld, vNew, vOld, vScale

Constructor Summary

Constructors

Constructor	Description
MCMoveVolumeSolidNPTMolecularOriented(PotentialMaster potentialMaster, IRandom random, Space space, double pressure, Vector[] drSum)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Method called by IntegratorMC in the event that the most recent trial is accepted.
void	doTransform(double vScaleLocal)
protected void	doTransformPhi(IMolecule molecule)
protected void	doTransformTheta(IMolecule molecule, double a, double b)
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
double	getThetaFrac()
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setMaxPhi(double newMaxPhi)
void	setNominalTheta(double newNominalTheta)
void	setThetaFrac(double newThetaFrac)

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.normalmode.MCMoveVolumeSolidNPTMolecular

affectedAtoms, doTrial, energyChange, getPressure, getPressureDimension, getULatFunction, setBox, setInflater, setLatticeBox, setPressure, setTemperature, setULatFunction

Methods inherited from class java.lang.Object

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

Field Detail

orientation

protected final Vector orientation

dr

protected final Vector dr

com

protected final Vector com

drSum

protected final Vector[] drSum

drSumSave

protected final Vector[] drSumSave

maxPhi

protected double maxPhi

cosNominalTheta

protected double cosNominalTheta

rotationTensor

protected transient RotationTensor rotationTensor

maxMolecule

protected int maxMolecule

thetaFrac

protected double thetaFrac

Constructor Detail

MCMoveVolumeSolidNPTMolecularOriented

public MCMoveVolumeSolidNPTMolecularOriented(PotentialMaster potentialMaster,
                                             IRandom random,
                                             Space space,
                                             double pressure,
                                             Vector[] drSum)

Method Detail

setNominalTheta

public void setNominalTheta(double newNominalTheta)

setMaxPhi

public void setMaxPhi(double newMaxPhi)

setThetaFrac

public void setThetaFrac(double newThetaFrac)

getThetaFrac

public double getThetaFrac()

doTransform

public void doTransform(double vScaleLocal)

Overrides:

doTransform in class MCMoveVolumeSolidNPTMolecular

doTransformPhi

protected void doTransformPhi(IMolecule molecule)

doTransformTheta

protected void doTransformTheta(IMolecule molecule,
                                double a,
                                double b)

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 MCMoveVolumeSolidNPTMolecular

Parameters:

temperature - used to compute chi

Returns:

chi

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 MCMoveVolumeSolidNPTMolecular

acceptNotify

public void acceptNotify()

Description copied from class: MCMove

Method called by IntegratorMC in the event that the most recent trial is accepted.

Overrides:

acceptNotify in class MCMoveVolumeSolidNPTMolecular