Package etomica.normalmode

Class MCMoveVolumeSolidNPTMolecular

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.normalmode.MCMoveVolumeSolidNPTMolecular

All Implemented Interfaces:

MCMoveStepDependent

Direct Known Subclasses:

MCMoveVolumeSolidNPTMolecularOriented

public class MCMoveVolumeSolidNPTMolecular
extends MCMoveBoxStep

Monte Carlo volume-change move for simulations of crystalline solids in the NPT ensemble (molecular model). When changing the volume, the molecular COM's coordinates are scaled away from or toward their lattice in order to improve the likelihood of acceptance.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorLeafAtoms	affectedAtomIterator
protected Vector	boxSize
protected Vector	comOld
protected int	D
protected Vector	dest
protected MeterPotentialEnergy	energyMeter
protected BoxInflate	inflate
protected Box	latticeBox
protected double	latticeScale
protected MoleculePositionGeometricCenter	moleculeCenter
protected double	pressure
protected IRandom	random
protected double	temperature
protected MoleculeActionTranslateTo	translateTo
static Function	uLat0	Nominal function for lattice energy
protected Function	uLatFunction
protected double	uNew
protected double	uOld
protected double	vNew
protected double	vOld
protected double	vScale

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
MCMoveVolumeSolidNPTMolecular(PotentialMaster potentialMaster, IRandom random, Space space, double pressure)
MCMoveVolumeSolidNPTMolecular(PotentialMaster potentialMaster, IRandom random, Space space, double pressure, int D)

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()
void	doTransform(double vScaleLocal)
boolean	doTrial()	Method to perform trial move.
double	energyChange()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
double	getPressure()
Dimension	getPressureDimension()
Function	getULatFunction()
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	setInflater(BoxInflate newInflate)
void	setLatticeBox(Box newLatticeBox)
void	setPressure(double p)
void	setTemperature(double newTemperature)	Sets the temperature being sampled.
void	setULatFunction(Function newULatFunction)	Sets a function that returns the lattice energy for a given density.

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

pressure

protected double pressure

energyMeter

protected MeterPotentialEnergy energyMeter

inflate

protected BoxInflate inflate

D

protected final int D

random

protected IRandom random

affectedAtomIterator

protected final AtomIteratorLeafAtoms affectedAtomIterator

temperature

protected double temperature

boxSize

protected final Vector boxSize

dest

protected final Vector dest

comOld

protected final Vector comOld

moleculeCenter

protected final MoleculePositionGeometricCenter moleculeCenter

translateTo

protected final MoleculeActionTranslateTo translateTo

uOld

protected transient double uOld

vOld

protected transient double vOld

vNew

protected transient double vNew

vScale

protected transient double vScale

uNew

protected transient double uNew

latticeScale

protected transient double latticeScale

uLatFunction

protected Function uLatFunction

latticeBox

protected Box latticeBox

uLat0

public static Function uLat0

Nominal function for lattice energy

Constructor Detail

MCMoveVolumeSolidNPTMolecular

public MCMoveVolumeSolidNPTMolecular(PotentialMaster potentialMaster,
                                     IRandom random,
                                     Space space,
                                     double pressure)

Parameters:

potentialMaster - an appropriate PotentialMaster instance for calculating energies

space - the governing space for the simulation

MCMoveVolumeSolidNPTMolecular

public MCMoveVolumeSolidNPTMolecular(PotentialMaster potentialMaster,
                                     IRandom random,
                                     Space space,
                                     double pressure,
                                     int D)

Method Detail

setInflater

public void setInflater(BoxInflate newInflate)

setLatticeBox

public void setLatticeBox(Box newLatticeBox)

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

setTemperature

public void setTemperature(double newTemperature)

Sets the temperature being sampled. The temperature is used to determine how to scale the atom coordinates. In actuality, only P/kT is important, but we'll keep the methods separate.

setULatFunction

public void setULatFunction(Function newULatFunction)

Sets a function that returns the lattice energy for a given density. If not set, the default lattice energy is taken to be 0 for all densities.

getULatFunction

public Function getULatFunction()

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.

Specified by:

doTrial in class MCMove

doTransform

public void doTransform(double vScaleLocal)

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

acceptNotify

public void acceptNotify()

Description copied from class: MCMove

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

Specified by:

acceptNotify in class MCMove

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.

Specified by:

rejectNotify in class MCMove

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

setPressure

public void setPressure(double p)

getPressure

public final double getPressure()

getPressureDimension

public Dimension getPressureDimension()