Package etomica.models.OPLS

Class P2AceticAcidTwoSite

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.PotentialGroup

etomica.models.OPLS.P2AceticAcidTwoSite

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class P2AceticAcidTwoSite
extends PotentialGroup

Nested Class Summary

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

PotentialGroup.PotentialLinker

Field Summary

Fields

Modifier and Type	Field	Description
protected int	bondType
protected BiasVolume2SiteAceticAcid	bv
protected boolean	isAssociation

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
P2AceticAcidTwoSite(double minE, boolean isAssociation, int bondType)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList molecules)	Returns the interaction energy between the given molecules.
void	setBiasVolume(BiasVolume2SiteAceticAcid bv)
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

isAssociation

protected boolean isAssociation

bv

protected BiasVolume2SiteAceticAcid bv

bondType

protected int bondType

Constructor Detail

P2AceticAcidTwoSite

public P2AceticAcidTwoSite(double minE,
                           boolean isAssociation,
                           int bondType)

Method Detail

setBiasVolume

public void setBiasVolume(BiasVolume2SiteAceticAcid bv)

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