Package etomica.virial

Class PotentialGroupPI

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.PotentialGroup

etomica.virial.PotentialGroupPI

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class PotentialGroupPI
extends PotentialGroup

PotentialGroup that calculates the energy between PI molecule pairs. This class remembers the contribution from each set of beads and can return those energies without additional computation once the full energy has been calculated.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	PotentialGroupPI.PotentialGroupPISkip

Nested classes/interfaces inherited from class etomica.potential.PotentialGroup

PotentialGroup.PotentialLinker

Field Summary

Fields

Modifier and Type	Field	Description
protected long	lastBoxIndex
protected long	lastPairID
protected boolean[]	pairDone
protected double[][]	uBeads

Fields inherited from class etomica.potential.PotentialGroup

box, criterion, first, potentialMaster

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
PotentialGroupPI(int beadFac)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList molecules)	Returns the interaction energy between the given molecules.
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

Methods inherited from class etomica.potential.PotentialGroup

addPotential, addPotential, addPotential, calculate, contains, getAtomTypes, getPotentials, getRange, isEnabled, removePotential, setEnabled, setPotentialMaster

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

uBeads

protected final double[][] uBeads

pairDone

protected boolean[] pairDone

lastPairID

protected long lastPairID

lastBoxIndex

protected long lastBoxIndex

Constructor Detail

PotentialGroupPI

public PotentialGroupPI(int beadFac)

Method Detail

setBox

public void setBox(Box box)

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 PotentialGroup

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 PotentialGroup