Package etomica.potential

Class P2SoftSphericalTruncatedForceShifted

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2SoftSphericalTruncated

etomica.potential.P2SoftSphericalTruncatedShifted

etomica.potential.P2SoftSphericalTruncatedForceShifted

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft, PotentialTruncated

public class P2SoftSphericalTruncatedForceShifted
extends P2SoftSphericalTruncatedShifted

Soft-spherical potential class that shifts both the potential energy and the force such that both are 0 at the cutoff. The potential is of the form U = U_LJ + Ar + B

Nested Class Summary

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

P2SoftSphericalTruncated.P0Lrc

Field Summary

Fields

Modifier and Type	Field	Description
protected double	fShift

Fields inherited from class etomica.potential.P2SoftSphericalTruncated

makeLrc, potential, r2Cutoff, rCutoff

Fields inherited from class etomica.potential.P2SoftSphericalTruncatedShifted

shift

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2SoftSphericalTruncatedForceShifted(Space _space, Potential2SoftSpherical potential, double truncationRadius)

Method Summary

Modifier and Type	Method	Description
double	du(double r2)	Returns the derivative (r du/dr) of the wrapped potential if the separation is less than the cutoff value
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, getMakeLrc, getRange, getTruncationRadius, getTruncationRadiusDimension, setBox, setMakeLrc, uInt

Methods inherited from class etomica.potential.P2SoftSphericalTruncatedShifted

getWrappedPotential, makeLrcPotential

Methods inherited from class etomica.potential.Potential

nBody

Methods inherited from class etomica.potential.Potential2SoftSpherical

energy, gradient, gradient, hyperVirial, integral, virial

Field Detail

fShift

protected double fShift

Constructor Detail

P2SoftSphericalTruncatedForceShifted

public P2SoftSphericalTruncatedForceShifted(Space _space,
                                            Potential2SoftSpherical potential,
                                            double truncationRadius)

Method Detail

setTruncationRadius

public void setTruncationRadius(double rCut)

Mutator method for the radial cutoff distance.

Overrides:

setTruncationRadius in class P2SoftSphericalTruncatedShifted

u

public double u(double r2)

Description copied from class: P2SoftSphericalTruncatedShifted

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 P2SoftSphericalTruncatedShifted

Parameters:

r2 - the squared distance between the atoms

du

public double du(double r2)

Description copied from class: P2SoftSphericalTruncated

Returns the derivative (r du/dr) of the wrapped potential if the separation is less than the cutoff value

Specified by:

du in interface Potential2Soft

Overrides:

du in class P2SoftSphericalTruncated

Parameters:

r2 - the squared distance between the atoms