Package etomica.normalmode

Class MCMoveRotateMoleculePhiTheta

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.integrator.mcmove.MCMoveRotateMolecule3D

etomica.normalmode.MCMoveRotateMoleculePhiTheta

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveRotateMoleculePhiTheta
extends MCMoveRotateMolecule3D

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector	com
protected double	delta
protected Vector	dr
protected Vector[]	drSum
protected double	maxAngle
protected IMoleculePositionDefinition	pos
protected boolean	rotatePhi

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

Fields inherited from class etomica.integrator.mcmove.MCMoveRotateMolecule3D

positionDefinition, r0, rotationTensor

Constructor Summary

Constructors

Constructor	Description
MCMoveRotateMoleculePhiTheta(PotentialMaster potentialMaster, IRandom random, Space _space, Vector[] drSum, boolean doPhi)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Method called by IntegratorMC in the event that the most recent trial is accepted.
protected void	doRotationTransform(double a, double b)
boolean	doTrial()	Method to perform trial move.
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
double	getConstraint()
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setBox(Box p)	Sets the box on which this move acts.
void	setMaxPhi(double newMaxAngle)
java.lang.String	toString()

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class etomica.integrator.mcmove.MCMoveBox

affectedAtoms, energyChange, getBox, isNominallyPerParticleFrequency

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, setMoleculeSource

Methods inherited from class etomica.integrator.mcmove.MCMoveRotateMolecule3D

doTransform, getPositionDefinition, setPositionDefinition

Methods inherited from class java.lang.Object

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

Field Detail

drSum

protected final Vector[] drSum

maxAngle

protected double maxAngle

rotatePhi

protected boolean rotatePhi

dr

protected final Vector dr

com

protected final Vector com

pos

protected IMoleculePositionDefinition pos

delta

protected double delta

Constructor Detail

MCMoveRotateMoleculePhiTheta

public MCMoveRotateMoleculePhiTheta(PotentialMaster potentialMaster,
                                    IRandom random,
                                    Space _space,
                                    Vector[] drSum,
                                    boolean doPhi)

Method Detail

setBox

public void setBox(Box p)

Description copied from class: MCMoveBox

Sets the box on which this move acts. The box itself can be changed via this method, if desired.

Overrides:

setBox in class MCMoveMolecule

setMaxPhi

public void setMaxPhi(double newMaxAngle)

getConstraint

public double getConstraint()

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 MCMoveRotateMolecule3D

doRotationTransform

protected void doRotationTransform(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 MCMoveMolecule

Parameters:

temperature - used to compute chi

Returns:

chi

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

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 MCMoveRotateMolecule3D

toString

public java.lang.String toString()

Overrides:

toString in class MCMoveBox