Package etomica.data.meter

Class MeterPressure

java.lang.Object

etomica.data.DataSourceScalar

etomica.data.meter.MeterPressure

All Implemented Interfaces:

IDataSource

public class MeterPressure
extends DataSourceScalar

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 PotentialMaster	potentialMaster
protected double	temperature

Fields inherited from class etomica.data.DataSourceScalar

data, dataInfo, tag

Constructor Summary

Constructors

Constructor	Description
MeterPressure(Space space)

Method Summary

Modifier and Type	Method	Description
double	getDataAsScalar()	Computes total pressure in box by summing virial over all pairs, and adding ideal-gas contribution.
IntegratorBox	getIntegrator()	Returns the integrator associated with this instance.
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	setIntegrator(IntegratorBox newIntegrator)	Sets the integrator associated with this instance.
void	setPotentialMaster(PotentialMaster newPotentialMaster)
void	setTemperature(double newTemperature)

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

potentialMaster

protected PotentialMaster potentialMaster

temperature

protected double temperature

box

protected Box box

Constructor Detail

MeterPressure

public MeterPressure(Space space)

Method Detail

setIntegrator

public void setIntegrator(IntegratorBox newIntegrator)

Sets the integrator associated with this instance. The pressure is calculated for the box the integrator acts on and integrator's temperature is used for the ideal gas contribution. Alternatively, you can set the potentialMaster, temperature and box separately.

setPotentialMaster

public void setPotentialMaster(PotentialMaster newPotentialMaster)

setTemperature

public void setTemperature(double newTemperature)

setBox

public void setBox(Box newBox)

getIntegrator

public IntegratorBox getIntegrator()

Returns the integrator associated with this instance. The pressure is calculated for the box the integrator acts on and integrator's temperature is used for the ideal gas contribution.

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).

getDataAsScalar

public double getDataAsScalar()

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

Specified by:

getDataAsScalar in class DataSourceScalar