Package etomica.models.nitrogen

Class MCMoveRotateMolecule3DConstraint

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.models.nitrogen.MCMoveRotateMolecule3DConstraint

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveRotateMolecule3DConstraint
extends MCMoveMolecule

MCMoveRotate that moves the molecules according to pre-set constraint angle which is given by the parameter "angle" This class does not consider rotational energy, so the variable "energyChange" always returns zero getB() always returns positive one is to ensure the proposed move is always accepted

Field Summary

Fields

Modifier and Type	Field	Description
protected MoleculeChildAtomAction	atomGroupAction
protected double	constraintAngle
protected CoordinateDefinitionNitrogen	coordinateDef
protected Vector[][]	initMolecOrientation
protected Vector	molecOrientation
protected IMoleculePositionDefinition	positionDefinition
protected Vector	r0
protected RotationTensor3D	rotation
protected Vector	rotationAxis
protected RotationTensor	rotationTensor
protected Tensor3D	tensor
protected Vector	workVector

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
MCMoveRotateMolecule3DConstraint(PotentialMaster potentialMaster, IRandom random, Space _space, double angle, CoordinateDefinitionNitrogen coordinateDef, Box box)

Method Summary

Modifier and Type	Method	Description
protected void	doTransform()
protected void	doTransformMolec(int iMolecule, double dTheta)
protected void	doTransformToInitial(int iMolecule, double angleMol)
boolean	doTrial()	Method to perform trial move.
double	energyChange()
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

acceptNotify, affectedAtoms, affectedMolecules, 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

rotationTensor

protected transient RotationTensor rotationTensor

positionDefinition

protected IMoleculePositionDefinition positionDefinition

constraintAngle

protected double constraintAngle

coordinateDef

protected CoordinateDefinitionNitrogen coordinateDef

initMolecOrientation

protected Vector[][] initMolecOrientation

molecOrientation

protected Vector molecOrientation

rotationAxis

protected Vector rotationAxis

workVector

protected Vector workVector

rotation

protected RotationTensor3D rotation

tensor

protected Tensor3D tensor

atomGroupAction

protected final MoleculeChildAtomAction atomGroupAction

Constructor Detail

MCMoveRotateMolecule3DConstraint

public MCMoveRotateMolecule3DConstraint(PotentialMaster potentialMaster,
                                        IRandom random,
                                        Space _space,
                                        double angle,
                                        CoordinateDefinitionNitrogen coordinateDef,
                                        Box box)

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

doTransform

protected void doTransform()

doTransformMolec

protected void doTransformMolec(int iMolecule,
                                double dTheta)

doTransformToInitial

protected void doTransformToInitial(int iMolecule,
                                    double angleMol)

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

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

energyChange

public double energyChange()

Overrides:

energyChange in class MCMoveMolecule