Package etomica.liquidLJ

Class MeterPotentialEnergyCutoff

java.lang.Object

etomica.liquidLJ.MeterPotentialEnergyCutoff

All Implemented Interfaces:

IDataSource

public class MeterPotentialEnergyCutoff
extends java.lang.Object
implements IDataSource

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 DataDoubleArray	data
protected DataDoubleArray.DataInfoDoubleArray	dataInfo
protected PotentialCalculationEnergySumCutoff	energy
protected IteratorDirective	iteratorDirective
protected PotentialMaster	potential
protected DataTag	tag

Constructor Summary

Constructors

Constructor	Description
MeterPotentialEnergyCutoff(PotentialMaster potentialMaster, Space space, double[] cutoffs)

Method Summary

Modifier and Type	Method	Description
Box	getBox()
IData	getData()	Computes total potential energy for box.
IDataInfo	getDataInfo()
DataTag	getTag()
void	setBox(Box box)

Methods inherited from class java.lang.Object

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

Field Detail

box

protected Box box

dataInfo

protected final DataDoubleArray.DataInfoDoubleArray dataInfo

tag

protected final DataTag tag

data

protected final DataDoubleArray data

iteratorDirective

protected final IteratorDirective iteratorDirective

energy

protected final PotentialCalculationEnergySumCutoff energy

potential

protected final PotentialMaster potential

Constructor Detail

MeterPotentialEnergyCutoff

public MeterPotentialEnergyCutoff(PotentialMaster potentialMaster,
                                  Space space,
                                  double[] cutoffs)

Method Detail

getDataInfo

public IDataInfo getDataInfo()

Specified by:

getDataInfo in interface IDataSource

getTag

public DataTag getTag()

Specified by:

getTag in interface IDataSource

Returns:

a tag that uniquely identifies the IDataInfo

getData

public IData getData()

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

Specified by:

getData in interface IDataSource

Returns:

the data given by this source

getBox

public Box getBox()

Returns:

Returns the box.

setBox

public void setBox(Box box)

Parameters:

box - The box to set.