Package etomica.potential

Class PotentialMolecular

java.lang.Object

etomica.potential.PotentialMolecular

All Implemented Interfaces:

IPotential, IPotentialMolecular

Direct Known Subclasses:

P0LatticeEnergyCorrec, P1ExternalField, P22CLJmuQ, P22CLJQ, P2CO2EMP, P2DLPOLY, P2HSDipole, P2HSPolymer, P2LJDipole, P2LJDipole, P2MoleculeSoftTruncatedSwitched, P2MoleculeTruncated, P2Nitrogen, P2NitrogenAB, P2NitrogenAnisotropic, P2NitrogenShellModel, P2QChem, P2ReactionFieldDipole, P2ReactionFieldDipoleTruncated, P2ReactionFieldDipoleTruncated.P0ReactionField, P2Water3P, P2Water4P, P2WaterTIP4PHardCore, PNCO2GCPM, PNGCPM, PNWaterGCPM, PNWaterGCPMReactionField, PotentialDLPOLY, PotentialEmul, PotentialGroup, PotentialMolecularMonatomic, PotentialNonAdditiveDifference, PRotConstraint, VirialB2WaterTIP4P_DHS_difference.P2WaterDHS

public abstract class PotentialMolecular
extends java.lang.Object
implements IPotentialMolecular

Superclass for all Potential classes, which define how the atoms in the system interact with each other.

Field Summary

Fields

Modifier and Type	Field	Description
protected int	nBody
protected Space	space

Constructor Summary

Constructors

Constructor	Description
PotentialMolecular(int nBody, Space space)	General constructor for a potential instance

Method Summary

Modifier and Type	Method	Description
abstract double	energy(IMoleculeList molecules)	Returns the interaction energy between the given molecules.
abstract double	getRange()	Returns the range over which the potential applies.
int	nBody()	The number of atoms on which the potential depends.
abstract void	setBox(Box box)	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

Field Detail

nBody

protected final int nBody

space

protected final Space space

Constructor Detail

PotentialMolecular

public PotentialMolecular(int nBody,
                          Space space)

General constructor for a potential instance

Parameters:

nBody - number of atoms to which this potential applies at a time; for example with a pair potential nBody = 2; for a single-body potential, nBody = 1.

Method Detail

getRange

public abstract double getRange()

Description copied from interface: IPotential

Returns the range over which the potential applies. IAtoms with a greater separation do not interact.

Specified by:

getRange in interface IPotential

energy

public abstract double energy(IMoleculeList molecules)

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

setBox

public abstract void setBox(Box box)

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

nBody

public final int nBody()

The number of atoms on which the potential depends.

Specified by:

nBody in interface IPotential