Package etomica.normalmode

Class SimEinStep2.MeterPotentialEnergyComposite

java.lang.Object

etomica.data.DataSourceScalar

etomica.data.meter.MeterPotentialEnergy

etomica.normalmode.SimEinStep2.MeterPotentialEnergyComposite

All Implemented Interfaces:

IDataSource

Enclosing class:

SimEinStep2

protected static class SimEinStep2.MeterPotentialEnergyComposite
extends MeterPotentialEnergy

Field Summary

Fields

Modifier and Type	Field	Description
protected boolean	hasTarget
protected double	lambda
protected double	latticeEnergy
protected MeterPotentialEnergy	meterPE1
protected MeterPotentialEnergy	meterPE2
protected int	nMolecules

Fields inherited from class etomica.data.DataSourceScalar

data, dataInfo, tag

Fields inherited from class etomica.data.meter.MeterPotentialEnergy

box, energy, iteratorDirective, potential

Constructor Summary

Constructors

Modifier	Constructor	Description
protected	MeterPotentialEnergyComposite(PotentialMaster potentialMaster1, PotentialMaster potentialMaster2, double latticeEnergy, int nMolecules)

Method Summary

Modifier and Type	Method	Description
Box	getBox()
double	getDataAsScalar()	Computes total potential energy for box.
double	getLambda()
boolean	isIncludeLrc()	Indicates whether calculated energy should include long-range correction for potential truncation (true) or not (false).
void	setBox(Box box)
void	setIncludeLrc(boolean b)	Sets flag indicating whether calculated energy should include long-range correction for potential truncation (true) or not (false).
void	setLambda(double newFrac)
void	setTarget(IAtom atom)
void	setTarget(IMolecule mole)

Methods inherited from class etomica.data.DataSourceScalar

getData, getDataDouble, getDataInfo, getTag

Methods inherited from class etomica.data.meter.MeterPotentialEnergy

setPotentialCalculation

Methods inherited from class java.lang.Object

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

Field Detail

meterPE1

protected final MeterPotentialEnergy meterPE1

meterPE2

protected final MeterPotentialEnergy meterPE2

nMolecules

protected final int nMolecules

lambda

protected double lambda

latticeEnergy

protected double latticeEnergy

hasTarget

protected boolean hasTarget

Constructor Detail

MeterPotentialEnergyComposite

protected MeterPotentialEnergyComposite(PotentialMaster potentialMaster1,
                                        PotentialMaster potentialMaster2,
                                        double latticeEnergy,
                                        int nMolecules)

Method Detail

getLambda

public double getLambda()

setLambda

public void setLambda(double newFrac)

getBox

public Box getBox()

Overrides:

getBox in class MeterPotentialEnergy

Returns:

Returns the box.

setBox

public void setBox(Box box)

Overrides:

setBox in class MeterPotentialEnergy

Parameters:

box - The box to set.

isIncludeLrc

public boolean isIncludeLrc()

Description copied from class: MeterPotentialEnergy

Indicates whether calculated energy should include long-range correction for potential truncation (true) or not (false).

Overrides:

isIncludeLrc in class MeterPotentialEnergy

setIncludeLrc

public void setIncludeLrc(boolean b)

Description copied from class: MeterPotentialEnergy

Sets flag indicating whether calculated energy should include long-range correction for potential truncation (true) or not (false).

Overrides:

setIncludeLrc in class MeterPotentialEnergy

setTarget

public void setTarget(IAtom atom)

Overrides:

setTarget in class MeterPotentialEnergy

setTarget

public void setTarget(IMolecule mole)

Overrides:

setTarget in class MeterPotentialEnergy

getDataAsScalar

public double getDataAsScalar()

Description copied from class: MeterPotentialEnergy

Computes total potential energy for box. Currently, does not include long-range correction to truncation of energy

Overrides:

getDataAsScalar in class MeterPotentialEnergy