Package etomica.liquidLJ

Class MeterPU

java.lang.Object

etomica.liquidLJ.MeterPU

All Implemented Interfaces:

IDataSource

public class MeterPU
extends java.lang.Object
implements IDataSource

Meter for evaluation of the soft-potential pressure in a box. Requires that temperature be set in order to calculation ideal-gas contribution to pressure; default is to use zero temperature, which causes this contribution to be omitted.

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected DataDoubleArray	data
protected DataDoubleArray.DataInfoDoubleArray	dataInfo
protected PotentialCalculationEnergySum	energy
protected IteratorDirective	iteratorDirective
protected PotentialMaster	potentialMaster
protected DataTag	tag
protected double	temperature
protected PotentialCalculationVirialSum	virial

Constructor Summary

Constructors

Constructor	Description
MeterPU(Space space)

Method Summary

Modifier and Type	Method	Description
IData	getData()	Computes total pressure in box by summing virial over all pairs, and adding ideal-gas contribution.
IDataInfo	getDataInfo()
DataTag	getTag()
boolean	isIncludeLrc()	Indicates whether calculated energy should include long-range correction for potential truncation (true) or not (false).
void	setBox(Box newBox)
void	setIncludeLrc(boolean b)	Sets flag indicating whether calculated energy should include long-range correction for potential truncation (true) or not (false).
void	setPotentialMaster(PotentialMaster newPotentialMaster)
void	setTemperature(double newTemperature)

Methods inherited from class java.lang.Object

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

Field Detail

data

protected final DataDoubleArray data

dataInfo

protected final DataDoubleArray.DataInfoDoubleArray dataInfo

tag

protected final DataTag tag

iteratorDirective

protected IteratorDirective iteratorDirective

virial

protected final PotentialCalculationVirialSum virial

energy

protected final PotentialCalculationEnergySum energy

potentialMaster

protected PotentialMaster potentialMaster

temperature

protected double temperature

box

protected Box box

Constructor Detail

MeterPU

public MeterPU(Space space)

Method Detail

setPotentialMaster

public void setPotentialMaster(PotentialMaster newPotentialMaster)

setTemperature

public void setTemperature(double newTemperature)

setBox

public void setBox(Box newBox)

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).

getData

public IData getData()

Computes total pressure in box by summing virial over all pairs, and adding ideal-gas contribution.

Specified by:

getData in interface IDataSource

Returns:

the data given by this source

getTag

public DataTag getTag()

Specified by:

getTag in interface IDataSource

Returns:

a tag that uniquely identifies the IDataInfo

getDataInfo

public IDataInfo getDataInfo()

Specified by:

getDataInfo in interface IDataSource