etomica.virial

Class MCMoveClusterRotateMoleculeMulti

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.integrator.mcmove.MCMoveRotateMolecule3D

etomica.virial.MCMoveClusterRotateMoleculeMulti

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveClusterRotateMoleculeMulti
extends MCMoveRotateMolecule3D

MCMove for use in a Mayer sampling simulation that rotates all molecules in a Box except the first molecule, which is never moved. The angle of rotation is the step size and can be tuned for some acceptance rate.

Field Summary

Fields

Modifier and Type	Field and Description
protected int[]	constraintMap
protected int[]	rotationAxis
protected double[]	theta

Fields inherited from class etomica.integrator.mcmove.MCMoveRotateMolecule3D

positionDefinition, r0, rotationTensor

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.MCMoveBoxStep

stepSize, stepSizeMax, stepSizeMin

Fields inherited from class etomica.integrator.mcmove.MCMoveBox

box, perParticleFrequency

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Constructor Summary

Constructors

Constructor and Description
MCMoveClusterRotateMoleculeMulti(IRandom random, ISpace _space)

Method Summary

Modifier and Type	Method and Description
void	acceptNotify() Method called by IntegratorMC in the event that the most recent trial is accepted.
boolean	doTrial() Method to perform trial move.
double	getA() Returns log of the ratio of the trial probabilities, ln(Tij/Tji) for the states encountered before (i) and after (j) the most recent call to doTrial().
double	getB() Returns the log of the limiting-distribution probabilities of states, ln(Pj/Pi), for the states encountered before (i) and after (j) the most recent call to doTrial.
void	rejectNotify() Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setBox(IBox p) Sets the box on which this move acts.
void	setConstraintMap(int[] newConstraintMap)
void	setRelaxAction(MoleculeAction action)

Methods inherited from class etomica.integrator.mcmove.MCMoveRotateMolecule3D

doTransform, getPositionDefinition, setPositionDefinition

Methods inherited from class etomica.integrator.mcmove.MCMoveMolecule

affectedAtoms, affectedMolecules, energyChange, getAtomSource, setMoleculeSource

Methods inherited from class etomica.integrator.mcmove.MCMoveBoxStep

getStepSize, getStepSizeDimension, getStepSizeMax, getStepSizeMaxDimension, getStepSizeMin, getStepSizeMinDimension, setStepSize, setStepSizeMax, setStepSizeMin

Methods inherited from class etomica.integrator.mcmove.MCMoveBox

affectedAtoms, energyChange, getBox, isNominallyPerParticleFrequency, toString

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class java.lang.Object

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

Field Detail

constraintMap

protected int[] constraintMap

rotationAxis

protected int[] rotationAxis

theta

protected double[] theta

Constructor Detail

MCMoveClusterRotateMoleculeMulti

public MCMoveClusterRotateMoleculeMulti(IRandom random,
                                        ISpace _space)

Parameters:

potentialMaster -

space -

Method Detail

setBox

public void setBox(IBox p)

Description copied from class: etomica.integrator.mcmove.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

setConstraintMap

public void setConstraintMap(int[] newConstraintMap)

doTrial

public boolean doTrial()

Description copied from class: etomica.integrator.mcmove.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

getB

public double getB()

Description copied from class: etomica.integrator.mcmove.MCMoveMolecule

Returns the log of the limiting-distribution probabilities of states, ln(Pj/Pi), for the states encountered before (i) and after (j) the most recent call to doTrial.

Overrides:

getB in class MCMoveMolecule

getA

public double getA()

Description copied from class: etomica.integrator.mcmove.MCMoveMolecule

Returns log of the ratio of the trial probabilities, ln(Tij/Tji) for the states encountered before (i) and after (j) the most recent call to doTrial(). Tij is the probability that this move would generate state j from state i, and Tji is the probability that a subsequent call to doTrial would return to state i from state j.

Overrides:

getA in class MCMoveMolecule

acceptNotify

public void acceptNotify()

Description copied from class: etomica.integrator.mcmove.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: etomica.integrator.mcmove.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

setRelaxAction

public void setRelaxAction(MoleculeAction action)