Package etomica.data.meter

Class MeterHyperVirial

java.lang.Object

etomica.data.meter.MeterHyperVirial

All Implemented Interfaces:

IDataSource

public class MeterHyperVirial
extends java.lang.Object
implements IDataSource

Meter for measurement of the hypervirial, r^2 d2u/dr2 + r du/dr

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected IData	data
protected IDataInfo	dataInfo
protected PotentialCalculationHyperVirialSum	hyperVirial
protected IteratorDirective	iteratorDirective
protected PotentialMaster	potentialMaster
protected DataTag	tag
protected double	temperature

Constructor Summary

Constructors

Constructor	Description
MeterHyperVirial()
MeterHyperVirial(Space space, boolean doFull)	If full is true, then the pressure is also calculated and three values are returned.

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 temperature)

Methods inherited from class java.lang.Object

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

Field Detail

dataInfo

protected final IDataInfo dataInfo

data

protected final IData data

tag

protected final DataTag tag

iteratorDirective

protected final IteratorDirective iteratorDirective

hyperVirial

protected final PotentialCalculationHyperVirialSum hyperVirial

potentialMaster

protected PotentialMaster potentialMaster

box

protected Box box

temperature

protected double temperature

Constructor Detail

MeterHyperVirial

public MeterHyperVirial()

MeterHyperVirial

public MeterHyperVirial(Space space,
                        boolean doFull)

If full is true, then the pressure is also calculated and three values are returned. The first is the hypervirial value that would be returned normally. The second is the pressure. The last is hypervirial/(dim*dim*n) + pressure/density This is part of the expression for dP/drho

Parameters:

space -

doFull -

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

setPotentialMaster

public void setPotentialMaster(PotentialMaster newPotentialMaster)

setBox

public void setBox(Box newBox)

setTemperature

public void setTemperature(double temperature)

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