Package etomica.virial

Class MCMoveClusterTorsionAceticAcid

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.virial.MCMoveClusterTorsionAceticAcid

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveClusterTorsionAceticAcid
extends MCMoveMolecule

An MC Move for cluster simulations that performs torsion moves on acetic acid. The move is performed on all molecules in the Box. The move needs the torsion potential in order to choose appropriate torsion angles. Only the hydrogen site is rotating by 180 degree.

Field Summary

Fields

Modifier and Type	Field	Description
protected MoleculeArrayList	selectedMolecules
protected Vector	vCO
protected Vector	vOH
protected double	wNew
protected double	wOld

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
MCMoveClusterTorsionAceticAcid(PotentialMaster potentialMaster, Space space, IRandom random)

Method Summary

Modifier and Type	Method	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	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

vCO

protected final Vector vCO

vOH

protected final Vector vOH

wOld

protected double wOld

wNew

protected double wNew

selectedMolecules

protected final MoleculeArrayList selectedMolecules

Constructor Detail

MCMoveClusterTorsionAceticAcid

public MCMoveClusterTorsionAceticAcid(PotentialMaster potentialMaster,
                                      Space space,
                                      IRandom random)

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

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

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