Package etomica.potential

Class PotentialCalculationEnergySum

java.lang.Object

etomica.potential.PotentialCalculationEnergySum

All Implemented Interfaces:

PotentialCalculation, PotentialCalculationMolecular, java.io.Serializable

Direct Known Subclasses:

DataSourceEnergies.PotentialCalculationEnergies, PotentialCalculationEnergySumBigDecimal, PotentialCalculationEnergySumEAM

public class PotentialCalculationEnergySum
extends java.lang.Object
implements PotentialCalculation, PotentialCalculationMolecular, java.io.Serializable

Evaluates the energy summed over all iterated atoms. Each call to doCalculate accumulates the energy of the given potential applied to the atoms produced by the given iterator. Each such call accumulates a single sum, which can be accessed via the getSum() method. Sum is re-zeroed only upon a call to the zeroSum() method.

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field	Description
static boolean	debug
protected double	sum

Constructor Summary

Constructors

Constructor	Description
PotentialCalculationEnergySum()

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.
void	doCalculation(IMoleculeList molecules, IPotentialMolecular potential)	Adds to the energy sum the energy values obtained from application of the given potential to the molecules.
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

Field Detail

debug

public static boolean debug

sum

protected double sum

Constructor Detail

PotentialCalculationEnergySum

public PotentialCalculationEnergySum()

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

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)

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

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 void zeroSum()

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

getSum

public double getSum()

Returns the current value of the energy sum.