Package etomica.data.meter

Class MeterPressureMolecular

java.lang.Object

etomica.data.DataSourceScalar

etomica.data.meter.MeterPressureMolecular

All Implemented Interfaces:

IDataSource

public class MeterPressureMolecular
extends DataSourceScalar

Meter for evaluation of the soft-potential (molecular) 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 inherited from class etomica.data.DataSourceScalar

data, dataInfo, tag

Constructor Summary

Constructors

Constructor	Description
MeterPressureMolecular(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	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.

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

Constructor Detail

MeterPressureMolecular

public MeterPressureMolecular(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.

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