Package etomica.virial

Class PotentialEmulCached

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.PotentialEmul

etomica.virial.PotentialEmulCached

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class PotentialEmulCached
extends PotentialEmul

Potential class whose sole purpose is to remember previously calculated energies and return them if no change has been made to the configuration. No attempt is made to remember energies from any previous configuration.

Field Summary

Fields

Modifier and Type	Field	Description
protected int[]	ids
protected int	lastCPairID
protected double[]	lastEnergies
protected int	maxNumAtoms

Fields inherited from class etomica.potential.PotentialEmul

boundary, emulEnergyUnit, execPath, r12Vec, r2Core, templateName

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
PotentialEmulCached(Space space, java.lang.String templateName, double rCore, int maxNumAtoms)
PotentialEmulCached(Space space, java.lang.String templateName, int maxNumAtoms)
PotentialEmulCached(Space space, java.lang.String templateName, int nBody, double rCore, int maxNumAtoms)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList molecules)	Returns the interaction energy between the given molecules.
void	setBox(Box newBox)	Informs the potential of the box on which it acts.

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.PotentialEmul

countMolecules, getRange, main, makeInputFile, readOutputFile, runEmul

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

lastCPairID

protected int lastCPairID

maxNumAtoms

protected final int maxNumAtoms

lastEnergies

protected final double[] lastEnergies

ids

protected final int[] ids

Constructor Detail

PotentialEmulCached

public PotentialEmulCached(Space space,
                           java.lang.String templateName,
                           int maxNumAtoms)

PotentialEmulCached

public PotentialEmulCached(Space space,
                           java.lang.String templateName,
                           double rCore,
                           int maxNumAtoms)

PotentialEmulCached

public PotentialEmulCached(Space space,
                           java.lang.String templateName,
                           int nBody,
                           double rCore,
                           int maxNumAtoms)

Method Detail

energy

public double energy(IMoleculeList molecules)

Description copied from class: PotentialMolecular

Returns the interaction energy between the given molecules. There might be 0, 1, 2 or more atoms in the IMoleculeList.

Specified by:

energy in interface IPotentialMolecular

Overrides:

energy in class PotentialEmul

setBox

public void setBox(Box newBox)

Description copied from class: PotentialMolecular

Informs the potential of the box on which it acts. Typically this requires at least that it update the nearestImageTransformer of its coordinatePair (if it uses one), e.g.: cPair.setNearestImageTransformer(box.boundary());

Specified by:

setBox in interface IPotential

Overrides:

setBox in class PotentialEmul