Package etomica.models.nitrogen

Class MCMoveRotateMolecule3DFixedAngle

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.models.nitrogen.MCMoveRotateMolecule3DFixedAngle

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveRotateMolecule3DFixedAngle
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 the proposed angle criteria is based on u3 and u4 distribution

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

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
MCMoveRotateMolecule3DFixedAngle(PotentialMaster potentialMaster, IRandom random, Space _space, double angle, CoordinateDefinitionNitrogen coordinateDef, Box box)

Method Summary

Modifier and Type	Method	Description
boolean	doTrial()	Method to perform trial move.
double	energyChange()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
protected void	setToU(int iMolecule, double u3, double u4)

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, rejectNotify, 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

rotation

protected RotationTensor3D rotation

tensor

protected Tensor3D tensor

atomGroupAction

protected final MoleculeChildAtomAction atomGroupAction

Constructor Detail

MCMoveRotateMolecule3DFixedAngle

public MCMoveRotateMolecule3DFixedAngle(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

setToU

protected void setToU(int iMolecule,
                      double u3,
                      double u4)

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