Package etomica.virial

Class PotentialNonAdditive

java.lang.Object

etomica.virial.PotentialNonAdditive

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class PotentialNonAdditive
extends java.lang.Object
implements IPotentialMolecular

Potential class which computes non-additive energies from potentials that return the full energies for various-sized groups of molecules. It is assumed that a single potential can handle all sets of molecules of a given size.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	PotentialNonAdditive.PotentialNonAdditiveNB

Field Summary

Fields

Modifier and Type	Field	Description
protected MoleculeArrayList	moleculeList
protected int	nBody
protected IPotentialMolecular[]	p
protected IPotentialMolecular[]	potentials
protected double[][]	una

Constructor Summary

Constructors

Constructor	Description
PotentialNonAdditive(IPotentialMolecular[] potentials)
PotentialNonAdditive(IPotentialMolecular[] potentials, int[] nbody)

Method Summary

Modifier and Type	Method	Description
void	energy(int size, IMoleculeList molecules)
double	energy(IMoleculeList molecules)	Returns the interaction energy between the given atoms.
double	getRange()	Returns the range over which the potential applies.
static void	main(java.lang.String[] args)
PotentialNonAdditive.PotentialNonAdditiveNB	makeNB(int nBodyPretend)
int	nBody()	The number of atoms on which the potential depends.
void	setBox(Box box)	Informs the potential of the box on which it acts so that it can properly consider the boundaries.

Methods inherited from class java.lang.Object

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

Field Detail

nBody

protected int nBody

potentials

protected final IPotentialMolecular[] potentials

p

protected final IPotentialMolecular[] p

una

protected final double[][] una

moleculeList

protected final MoleculeArrayList moleculeList

Constructor Detail

PotentialNonAdditive

public PotentialNonAdditive(IPotentialMolecular[] potentials)

PotentialNonAdditive

public PotentialNonAdditive(IPotentialMolecular[] potentials,
                            int[] nbody)

Method Detail

getRange

public 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

setBox

public void setBox(Box box)

Description copied from interface: IPotential

Informs the potential of the box on which it acts so that it can properly consider the boundaries.

Specified by:

setBox in interface IPotential

nBody

public int nBody()

Description copied from interface: IPotential

The number of atoms on which the potential depends.

Specified by:

nBody in interface IPotential

energy

public double energy(IMoleculeList molecules)

Description copied from interface: IPotentialMolecular

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

Specified by:

energy in interface IPotentialMolecular

energy

public void energy(int size,
                   IMoleculeList molecules)

makeNB

public PotentialNonAdditive.PotentialNonAdditiveNB makeNB(int nBodyPretend)

main

public static void main(java.lang.String[] args)