etomica.data.meter

Class MeterPressure

java.lang.Object

etomica.data.DataSourceScalar

etomica.data.meter.MeterPressure

All Implemented Interfaces:

IDataSource, IEtomicaDataSource

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 and Description
protected IBox	box
protected IPotentialMaster	potentialMaster
protected double	temperature

Fields inherited from class etomica.data.DataSourceScalar

data, dataInfo, tag

Constructor Summary

Constructors

Constructor and Description
MeterPressure(ISpace space)

Method Summary

Modifier and Type	Method and 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(IBox 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(IPotentialMaster 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 IPotentialMaster potentialMaster

temperature

protected double temperature

box

protected IBox box

Constructor Detail

MeterPressure

public MeterPressure(ISpace 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(IPotentialMaster newPotentialMaster)

setTemperature

public void setTemperature(double newTemperature)

setBox

public void setBox(IBox 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