Package etomica.potential

Class PotentialCalculationMolecularVirialSum

java.lang.Object

etomica.potential.PotentialCalculationMolecularVirialSum

All Implemented Interfaces:

PotentialCalculation, PotentialCalculationMolecular

public class PotentialCalculationMolecularVirialSum
extends java.lang.Object
implements PotentialCalculationMolecular

Evaluates the virial summed over all iterated molecules.

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationMolecularVirialSum()

Method Summary

Modifier and Type	Method	Description
void	doCalculation(IAtomList atoms, IPotentialAtomic potential)	Method giving the specific calculation performed by this class.
void	doCalculation(IMoleculeList molecules, IPotentialMolecular potential)	Method giving the specific calculation performed by this class.
double	getSum()	Returns the current value of the energy sum.
PotentialCalculationMolecularVirialSum	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

PotentialCalculationMolecularVirialSum

public PotentialCalculationMolecularVirialSum()

Method Detail

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Description copied from interface: PotentialCalculation

Method giving the specific calculation performed by this class.

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.

doCalculation

public void doCalculation(IMoleculeList molecules,
                          IPotentialMolecular potential)

Description copied from interface: PotentialCalculationMolecular

Method giving the specific calculation performed by this class.

Specified by:

doCalculation in interface PotentialCalculationMolecular

Parameters:

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

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

zeroSum

public PotentialCalculationMolecularVirialSum 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.