Package etomica.virial

Class MCMoveClusterMoleculeLayerMove

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.virial.MCMoveClusterMolecule

etomica.virial.MCMoveClusterMoleculeLayerMove

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveClusterMoleculeLayerMove
extends MCMoveClusterMolecule

Monte Carlo molecule-displacement from 1 layer to the other layer trial move for cluster integrals. copied and modified from MCMoveClusterMolecule class for virial coefficients calculation of phenanthrene and anthracene for n = 4 , the molecules tend to form either 2 layers or 3 layers structures add this monte carlo move, force one molecule to move out the existing layer to the other layer to explore more configurations

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector	crossVector
protected Vector	vector1
protected Vector	vector2

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
MCMoveClusterMoleculeLayerMove(Simulation sim, Space _space)

Method Summary

Modifier and Type	Method	Description
boolean	doTrial()	Method to perform trial move.

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.virial.MCMoveClusterMolecule

acceptNotify, getChi, rejectNotify

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

vector1

protected final Vector vector1

vector2

protected final Vector vector2

crossVector

protected final Vector crossVector

Constructor Detail

MCMoveClusterMoleculeLayerMove

public MCMoveClusterMoleculeLayerMove(Simulation sim,
                                      Space _space)

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 MCMoveClusterMolecule