Package etomica.eam

Class PotentialCalculationEnergySumEAM

java.lang.Object

etomica.potential.PotentialCalculationEnergySum

etomica.eam.PotentialCalculationEnergySumEAM

All Implemented Interfaces:

PotentialCalculation, PotentialCalculationMolecular

public class PotentialCalculationEnergySumEAM
extends PotentialCalculationEnergySum

Evaluate the energy for the EAM model using the P2EAM potential. This potential calculation will explicitly include the embedding contribution from the EAM potential.

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
protected P2EAM	p2
protected double	sum

Fields inherited from class etomica.potential.PotentialCalculationEnergySum

debug

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationEnergySumEAM(P2EAM p2)

Method Summary

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

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.PotentialCalculationEnergySum

doCalculation

Field Detail

p2

protected final P2EAM p2

sum

protected double sum

Constructor Detail

PotentialCalculationEnergySumEAM

public PotentialCalculationEnergySumEAM(P2EAM p2)

Method Detail

doCalculation

public void doCalculation(IAtomList atoms,
                          IPotentialAtomic potential)

Adds to the energy sum the energy values obtained from application of the given potential to the atoms.

Specified by:

doCalculation in interface PotentialCalculation

Overrides:

doCalculation in class PotentialCalculationEnergySum

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 void zeroSum()

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

Overrides:

zeroSum in class PotentialCalculationEnergySum

getSum

public double getSum()

Returns the current value of the energy sum.

Overrides:

getSum in class PotentialCalculationEnergySum