Package etomica.data.meter

Class MeterPotentialEnergy

java.lang.Object

etomica.data.DataSourceScalar

etomica.data.meter.MeterPotentialEnergy

All Implemented Interfaces:

IDataSource

Direct Known Subclasses:

SimEinStep2.MeterPotentialEnergyComposite, SimEinStep2HCP.MeterPotentialEnergyComposite, SimOverlapSoftSphereEin.MeterPotentialEnergyComposite, SimOverlapSoftSphereEinHarm.MeterPotentialEnergyComposite

public class MeterPotentialEnergy
extends DataSourceScalar

Meter for evaluation of the potential energy in a box. Includes several related methods for computing the potential energy of a single atom or molecule with all neighboring atoms

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected PotentialCalculationEnergySum	energy
protected IteratorDirective	iteratorDirective
protected PotentialMaster	potential

Fields inherited from class etomica.data.DataSourceScalar

data, dataInfo, tag

Constructor Summary

Constructors

Constructor	Description
MeterPotentialEnergy(PotentialMaster potentialMaster)
MeterPotentialEnergy(PotentialMaster potentialMaster, Box box)

Method Summary

Modifier and Type	Method	Description
Box	getBox()
double	getDataAsScalar()	Computes total potential energy for box.
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	setPotentialCalculation(PotentialCalculationEnergySum newEnergySummer)
void	setTarget(IAtom atom)
void	setTarget(IMolecule mole)

Methods inherited from class etomica.data.DataSourceScalar

getData, getDataDouble, getDataInfo, getTag

Methods inherited from class java.lang.Object

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

Field Detail

box

protected Box box

iteratorDirective

protected final IteratorDirective iteratorDirective

energy

protected PotentialCalculationEnergySum energy

potential

protected final PotentialMaster potential

Constructor Detail

MeterPotentialEnergy

public MeterPotentialEnergy(PotentialMaster potentialMaster)

MeterPotentialEnergy

public MeterPotentialEnergy(PotentialMaster potentialMaster,
                            Box box)

Method Detail

setIncludeLrc

public void setIncludeLrc(boolean b)

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

isIncludeLrc

public boolean isIncludeLrc()

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

setTarget

public void setTarget(IAtom atom)

setTarget

public void setTarget(IMolecule mole)

getDataAsScalar

public double getDataAsScalar()

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

Specified by:

getDataAsScalar in class DataSourceScalar

getBox

public Box getBox()

Returns:

Returns the box.

setBox

public void setBox(Box box)

Parameters:

box - The box to set.

setPotentialCalculation

public void setPotentialCalculation(PotentialCalculationEnergySum newEnergySummer)