Package etomica.potential

Class PotentialCalculationPressureTensor

java.lang.Object

etomica.potential.PotentialCalculationPressureTensor

All Implemented Interfaces:

PotentialCalculation

public class PotentialCalculationPressureTensor
extends java.lang.Object
implements PotentialCalculation

Calculates the pressure tensor by calculating the force on each atom, along with including the kinetic portion (from the velocities or an Integrator). If the simulation is non-dynamic (MC), the Integrator must be provided.

Field Summary

Fields

Modifier and Type	Field	Description
protected boolean	doNonEquilibrium
protected Tensor	I
protected IntegratorBox	integrator
protected IAtomList	leafList
protected Tensor	pressureTensor
protected Space	space
protected double	temperature
protected boolean	warningPrinted
protected Tensor	workTensor

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationPressureTensor(Space space)

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotentialAtomic potential)	Adds the pressure tensor contribution based on the forces acting on each pair of atoms produced by the iterator.
Tensor	getPressureTensor()	Returns the pressure tensor based on a previous call to PotentialMaster.calculate
void	setBox(Box newBox)
void	setDoNonEquilibrium(boolean doNonEquilibrium)
void	setIntegrator(IntegratorBox newIntegrator)	Sets an integrator to use a source for the temperature to compute the kinetic portion of the pressure.
void	setTemperature(double newTemperature)
void	zeroSum()

Methods inherited from class java.lang.Object

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

Field Detail

pressureTensor

protected final Tensor pressureTensor

workTensor

protected final Tensor workTensor

space

protected final Space space

leafList

protected IAtomList leafList

integrator

protected IntegratorBox integrator

warningPrinted

protected boolean warningPrinted

temperature

protected double temperature

I

protected final Tensor I

doNonEquilibrium

protected boolean doNonEquilibrium

Constructor Detail

PotentialCalculationPressureTensor

public PotentialCalculationPressureTensor(Space space)

Method Detail

setDoNonEquilibrium

public void setDoNonEquilibrium(boolean doNonEquilibrium)

Parameters:

doNonEquilibrium - If true, the kinetic contribution to the pressure tensor will be computed from atomic velocities rather than the temperature.

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Adds the pressure tensor contribution based on the forces acting on each pair of atoms produced by the iterator.

Specified by:

doCalculation in interface PotentialCalculation

Parameters:

atoms - IAtomSet the atom sets for which the calculation is performed.

potential - The potential used to apply the action defined by this class.

setBox

public void setBox(Box newBox)

zeroSum

public void zeroSum()

setTemperature

public void setTemperature(double newTemperature)

setIntegrator

public void setIntegrator(IntegratorBox newIntegrator)

Sets an integrator to use a source for the temperature to compute the kinetic portion of the pressure. If running a dynamic simulation (where the Atoms have velocities), this method should not be called.

getPressureTensor

public Tensor getPressureTensor()

Returns the pressure tensor based on a previous call to PotentialMaster.calculate