Package etomica.dimer

Class PotentialCalculationForcePressureSumGB

java.lang.Object

etomica.potential.PotentialCalculationForceSum

etomica.dimer.PotentialCalculationForcePressureSumGB

All Implemented Interfaces:

PotentialCalculation

public class PotentialCalculationForcePressureSumGB
extends PotentialCalculationForceSum

Sums the force on each iterated atom and adds it to the integrator agent associated with the atom. Additionally, this class has the potential calculate the pressureTensor (which can be done efficiently during the gradient calculation).

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected ISpecies	fixed
protected Tensor	pressureTensor

Fields inherited from class etomica.potential.PotentialCalculationForceSum

integratorAgentManager

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationForcePressureSumGB(Space _space, Box box)

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotential potential)	Adds forces due to given potential acting on the atoms produced by the iterator.
Tensor	getPressureTensor()	Returns the virial portion of pressure tensor calculated during the last potential calculation.
void	reset()	Zeros out the pressureTensor.

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.PotentialCalculationForceSum

doCalculation, setAgentManager

Field Detail

pressureTensor

protected final Tensor pressureTensor

fixed

protected ISpecies fixed

box

protected Box box

Constructor Detail

PotentialCalculationForcePressureSumGB

public PotentialCalculationForcePressureSumGB(Space _space,
                                              Box box)

Method Detail

reset

public void reset()

Zeros out the pressureTensor. This method should be called before invoking potentialMaster.calculate so that the pressureTensor is correct at the end of the calculation.

Overrides:

reset in class PotentialCalculationForceSum

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotential potential)

Adds forces due to given potential acting on the atoms produced by the iterator. Implemented for only 1- and 2-body potentials.

getPressureTensor

public Tensor getPressureTensor()

Returns the virial portion of pressure tensor calculated during the last potential calculation. In order to be valid, reset() must be called before invoking potentialMaster.calculate. The given tensor has not been normalized by the system volume.