Package etomica.normalmode

Class MCMoveAtomCoupledUmbrella

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.normalmode.MCMoveAtomCoupledUmbrella

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveAtomCoupledUmbrella
extends MCMoveBoxStep

Standard Monte Carlo atom-displacement trial move. Two atoms are moved at a time in such a way that the geometric center of the system is not changed. for sampling the Umbrella's Overlap

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorArrayListSimple	affectedAtomIterator
protected AtomArrayList	affectedAtomList
protected IAtom	atom0
protected IAtom	atom1
protected AtomSource	atomSource
CoordinateDefinition	coordinateDefinition
protected MeterPotentialEnergy	energyMeter
protected double	gamma_New
protected double	gamma_Old
protected MeterHarmonicEnergy	harmonicEnergyMeter
double	latticeEnergy
NormalModes	normalModes
protected AtomPair	pair
protected IRandom	random
double	temperature
protected Vector	translationVector
protected double	uHarmonicNew
protected double	uHarmonicOld
protected double	uNew
protected double	uOld

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

Constructor Summary

Constructors

Constructor	Description
MCMoveAtomCoupledUmbrella(PotentialMaster potentialMaster, IRandom random, CoordinateDefinition coordinateDef, NormalModes normalMode, double refpref, Space _space)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Method called by IntegratorMC in the event that the most recent trial is accepted.
AtomIterator	affectedAtoms()
boolean	doTrial()	Method to perform trial move.
double	energyChange()
AtomSource	getAtomSource()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
CoordinateDefinition	getCoordinateDefinition()
double	getHarmonicEnergy()
double	getLatticeEnergy()
NormalModes	getNormalModes()
double	getPotentialEnergy()
double	getTemperature()
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setAtomSource(AtomSource source)
void	setBox(Box p)	Sets the box on which this move acts.
void	setCoordinateDefinition(CoordinateDefinition coordinateDefinition)
void	setLatticeEnergy(double latticeEnergy)
void	setNormalModes(NormalModes normalModes)
void	setTemperature(double temperature)

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 java.lang.Object

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

Field Detail

affectedAtomIterator

protected final AtomIteratorArrayListSimple affectedAtomIterator

affectedAtomList

protected final AtomArrayList affectedAtomList

energyMeter

protected final MeterPotentialEnergy energyMeter

harmonicEnergyMeter

protected final MeterHarmonicEnergy harmonicEnergyMeter

translationVector

protected final Vector translationVector

atom0

protected IAtom atom0

atom1

protected IAtom atom1

uOld

protected double uOld

uNew

protected double uNew

uHarmonicOld

protected double uHarmonicOld

uHarmonicNew

protected double uHarmonicNew

gamma_Old

protected double gamma_Old

gamma_New

protected double gamma_New

atomSource

protected AtomSource atomSource

random

protected final IRandom random

pair

protected final AtomPair pair

normalModes

public NormalModes normalModes

coordinateDefinition

public CoordinateDefinition coordinateDefinition

temperature

public double temperature

latticeEnergy

public double latticeEnergy

Constructor Detail

MCMoveAtomCoupledUmbrella

public MCMoveAtomCoupledUmbrella(PotentialMaster potentialMaster,
                                 IRandom random,
                                 CoordinateDefinition coordinateDef,
                                 NormalModes normalMode,
                                 double refpref,
                                 Space _space)

Method Detail

doTrial

public boolean doTrial()

Method to perform trial move.

Specified by:

doTrial in class MCMove

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).

Specified by:

getChi in class MCMove

Parameters:

temperature - used to compute chi

Returns:

chi

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

acceptNotify

public void acceptNotify()

Method called by IntegratorMC in the event that the most recent trial is accepted.

Specified by:

acceptNotify in class MCMove

rejectNotify

public void rejectNotify()

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.

Specified by:

rejectNotify in class MCMove

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

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 MCMoveBox

getAtomSource

public AtomSource getAtomSource()

Returns:

Returns the atomSource.

setAtomSource

public void setAtomSource(AtomSource source)

Parameters:

atomSource - The atomSource to set.

getNormalModes

public NormalModes getNormalModes()

setNormalModes

public void setNormalModes(NormalModes normalModes)

getCoordinateDefinition

public CoordinateDefinition getCoordinateDefinition()

setCoordinateDefinition

public void setCoordinateDefinition(CoordinateDefinition coordinateDefinition)

getTemperature

public double getTemperature()

setTemperature

public void setTemperature(double temperature)

getLatticeEnergy

public double getLatticeEnergy()

setLatticeEnergy

public void setLatticeEnergy(double latticeEnergy)

getPotentialEnergy

public double getPotentialEnergy()

getHarmonicEnergy

public double getHarmonicEnergy()