Package etomica.potential

Class P2SoftSphericalTruncatedShifted

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2SoftSphericalTruncated

etomica.potential.P2SoftSphericalTruncatedShifted

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft, PotentialTruncated

Direct Known Subclasses:

P2SoftSphericalTruncatedForceShifted

public class P2SoftSphericalTruncatedShifted
extends P2SoftSphericalTruncated

Wraps a soft-spherical potential to apply a truncation to it. Energy and its derivatives are set to zero at a specified cutoff. (No accounting is made of the infinite force existing at the cutoff point). Lrc potential is based on integration of energy from cutoff to infinity, assuming no pair correlations beyond the cutoff.

Nested Class Summary

Nested classes/interfaces inherited from class etomica.potential.P2SoftSphericalTruncated

P2SoftSphericalTruncated.P0Lrc

Field Summary

Fields

Modifier and Type	Field	Description
protected double	shift

Fields inherited from class etomica.potential.P2SoftSphericalTruncated

makeLrc, potential, r2Cutoff, rCutoff

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2SoftSphericalTruncatedShifted(Space _space, Potential2SoftSpherical potential, double truncationRadius)

Method Summary

Modifier and Type	Method	Description
Potential2SoftSpherical	getWrappedPotential()	Returns the wrapped potential.
Potential0Lrc	makeLrcPotential(AtomType[] types)	Returns null because the shift can't be corrected.
void	setTruncationRadius(double rCut)	Mutator method for the radial cutoff distance.
double	u(double r2)	Returns the energy of the wrapped potential if the separation is less than the cutoff value

Methods inherited from interface etomica.potential.IPotential

nBody

Methods inherited from interface etomica.potential.IPotentialAtomic

energy

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.P2SoftSphericalTruncated

d2u, du, getMakeLrc, getRange, getTruncationRadius, getTruncationRadiusDimension, setBox, setMakeLrc, uInt

Methods inherited from class etomica.potential.Potential

nBody

Methods inherited from class etomica.potential.Potential2SoftSpherical

energy, gradient, gradient, hyperVirial, integral, virial

Field Detail

shift

protected double shift

Constructor Detail

P2SoftSphericalTruncatedShifted

public P2SoftSphericalTruncatedShifted(Space _space,
                                       Potential2SoftSpherical potential,
                                       double truncationRadius)

Method Detail

getWrappedPotential

public Potential2SoftSpherical getWrappedPotential()

Returns the wrapped potential.

Overrides:

getWrappedPotential in class P2SoftSphericalTruncated

u

public double u(double r2)

Returns the energy of the wrapped potential if the separation is less than the cutoff value

Specified by:

u in interface Potential2Spherical

Overrides:

u in class P2SoftSphericalTruncated

Parameters:

r2 - the squared distance between the atoms

setTruncationRadius

public void setTruncationRadius(double rCut)

Mutator method for the radial cutoff distance.

Overrides:

setTruncationRadius in class P2SoftSphericalTruncated

makeLrcPotential

public Potential0Lrc makeLrcPotential(AtomType[] types)

Returns null because the shift can't be corrected.

Specified by:

makeLrcPotential in interface PotentialTruncated

Overrides:

makeLrcPotential in class P2SoftSphericalTruncated