Package etomica.potential

Class PotentialCalculationVirialSum

java.lang.Object

etomica.potential.PotentialCalculationVirialSum

All Implemented Interfaces:

PotentialCalculation

public class PotentialCalculationVirialSum
extends java.lang.Object
implements PotentialCalculation

Evaluates the virial summed over all iterated atoms.

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationVirialSum()

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotentialAtomic potential)	Adds to the virial sum the energy values obtained from application of the given potential to the atoms produced by the given iterator.
double	getSum()	Returns the current value of the energy sum.
PotentialCalculationVirialSum	zeroSum()	Sets the virial sum to zero, typically to begin a new virial-sum calculation.

Methods inherited from class java.lang.Object

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

Constructor Detail

PotentialCalculationVirialSum

public PotentialCalculationVirialSum()

Method Detail

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Adds to the virial sum the energy values obtained from application of the given potential to the atoms produced by the given iterator. Iterator is reset by method before beginning calculation.

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.

zeroSum

public PotentialCalculationVirialSum zeroSum()

Sets the virial sum to zero, typically to begin a new virial-sum calculation.

Returns:

this instance, so the method can be called in-line as the instance is passed to the PotentialMaster.

getSum

public double getSum()

Returns the current value of the energy sum.