Package etomica.potential

Class P2MoleculeTruncated

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P2MoleculeTruncated

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class P2MoleculeTruncated
extends PotentialMolecular

Wraps a soft-spherical potential to apply a truncation to it. The energy is switched from fully-on to 0 over a short range (i.e. from 0.95*rC to rC).

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected double	cutoffRatio
protected Vector	dr
protected IMoleculePositionDefinition	positionDefinition
protected IPotentialMolecular	potential
protected double	r2Cutoff
protected double	rCutoff

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2MoleculeTruncated(IPotentialMolecular potential, double truncationRadius, Space _space, IMoleculePositionDefinition positionDefinition)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList atoms)	Returns the interaction energy between the given molecules.
double	getRange()	Returns the truncation radius.
double	getTruncationRadius()	Accessor method for the radial cutoff distance.
Dimension	getTruncationRadiusDimension()	Returns the dimension (length) of the radial cutoff distance.
IPotentialMolecular	getWrappedPotential()	Returns the wrapped potential.
void	setBox(Box newBox)	Informs the potential of the box on which it acts.
void	setCutoffRatio(double newCutoffRatio)
void	setTruncationRadius(double rCut)	Mutator method for the radial cutoff distance.

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

rCutoff

protected double rCutoff

r2Cutoff

protected double r2Cutoff

potential

protected final IPotentialMolecular potential

dr

protected final Vector dr

boundary

protected Boundary boundary

cutoffRatio

protected double cutoffRatio

positionDefinition

protected final IMoleculePositionDefinition positionDefinition

Constructor Detail

P2MoleculeTruncated

public P2MoleculeTruncated(IPotentialMolecular potential,
                           double truncationRadius,
                           Space _space,
                           IMoleculePositionDefinition positionDefinition)

Method Detail

getWrappedPotential

public IPotentialMolecular getWrappedPotential()

Returns the wrapped potential.

setTruncationRadius

public void setTruncationRadius(double rCut)

Mutator method for the radial cutoff distance.

getTruncationRadius

public double getTruncationRadius()

Accessor method for the radial cutoff distance.

getRange

public double getRange()

Returns the truncation radius.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class PotentialMolecular

energy

public double energy(IMoleculeList atoms)

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

Specified by:

energy in class PotentialMolecular

getTruncationRadiusDimension

public Dimension getTruncationRadiusDimension()

Returns the dimension (length) of the radial cutoff distance.

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

Specified by:

setBox in class PotentialMolecular

setCutoffRatio

public void setCutoffRatio(double newCutoffRatio)