Package etomica.models.nitrogen

Class MCMoveRotateMolecule3DN2AveCosThetaConstraint

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.models.nitrogen.MCMoveRotateMolecule3DN2AveCosThetaConstraint

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveRotateMolecule3DN2AveCosThetaConstraint
extends MCMoveMolecule

Impose constraint to prevent the alpha-N2 phase from becoming orientationally-disordered the constraint imposed is the average cosine theta, where theta is the orientation angle off the molecular nominal orientation

Field Summary

Fields

Modifier and Type	Field	Description
protected double	aveCosTheta
protected CoordinateDefinitionNitrogen	coordinateDef
protected double	cosThetaConstraint
protected Vector[]	initMolecOrientation
protected Vector	molAxis
protected double	newTotalCosTheta
protected int	numMolecule
protected double	oldTotalCosTheta
protected IMoleculePositionDefinition	positionDefinition
protected Vector	r0
protected RotationTensor	rotationTensor
protected double	workAveCosTheta

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
MCMoveRotateMolecule3DN2AveCosThetaConstraint(PotentialMaster potentialMaster, IRandom random, Space _space, CoordinateDefinitionNitrogen coordinateDef, double cosThetaConstraint)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Method called by IntegratorMC in the event that the most recent trial is accepted.
void	calcAveCosThetaInitial()
protected void	doTransform()
boolean	doTrial()	Method to perform trial move.
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.

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

affectedAtoms, affectedMolecules, energyChange, getAtomSource, 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

molAxis

protected transient Vector molAxis

rotationTensor

protected transient RotationTensor rotationTensor

positionDefinition

protected IMoleculePositionDefinition positionDefinition

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

initMolecOrientation

protected Vector[] initMolecOrientation

numMolecule

protected int numMolecule

aveCosTheta

protected double aveCosTheta

newTotalCosTheta

protected double newTotalCosTheta

oldTotalCosTheta

protected double oldTotalCosTheta

cosThetaConstraint

protected double cosThetaConstraint

workAveCosTheta

protected double workAveCosTheta

Constructor Detail

MCMoveRotateMolecule3DN2AveCosThetaConstraint

public MCMoveRotateMolecule3DN2AveCosThetaConstraint(PotentialMaster potentialMaster,
                                                     IRandom random,
                                                     Space _space,
                                                     CoordinateDefinitionNitrogen coordinateDef,
                                                     double cosThetaConstraint)

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

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 MCMoveMolecule

Parameters:

temperature - used to compute chi

Returns:

chi

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

acceptNotify

public void acceptNotify()

Description copied from class: MCMoveMolecule

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

Overrides:

acceptNotify in class MCMoveMolecule

calcAveCosThetaInitial

public void calcAveCosThetaInitial()