Package etomica.potential

Class P2SoftSphericalTruncated

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2SoftSphericalTruncated

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft, PotentialTruncated

Direct Known Subclasses:

P2SoftSphericalTruncatedShifted

public class P2SoftSphericalTruncated
extends Potential2SoftSpherical
implements PotentialTruncated

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

Modifier and Type	Class	Description
static class	P2SoftSphericalTruncated.P0Lrc	Inner class that implements the long-range correction for this truncation scheme.

Field Summary

Fields

Modifier and Type	Field	Description
protected boolean	makeLrc
protected Potential2SoftSpherical	potential
protected double	r2Cutoff
protected double	rCutoff

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2SoftSphericalTruncated(Space _space, Potential2SoftSpherical potential, double truncationRadius)

Method Summary

Modifier and Type	Method	Description
double	d2u(double r2)	Returns the 2nd derivative (r^2 d^2u/dr^2) of the wrapped potential if the separation is less than the cutoff value
double	du(double r2)	Returns the derivative (r du/dr) of the wrapped potential if the separation is less than the cutoff value
boolean	getMakeLrc()
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.
Potential2SoftSpherical	getWrappedPotential()	Returns the wrapped potential.
Potential0Lrc	makeLrcPotential(AtomType[] types)	Returns the zero-body potential that evaluates the contribution to the energy and its derivatives from pairs that are separated by a distance exceeding the truncation radius.
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setMakeLrc(boolean newMakeLrc)
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
double	uInt(double rC)	Returns the value of uInt for the wrapped potential.

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.Potential

nBody

Methods inherited from class etomica.potential.Potential2SoftSpherical

energy, gradient, gradient, hyperVirial, integral, virial

Field Detail

potential

protected final Potential2SoftSpherical potential

rCutoff

protected double rCutoff

r2Cutoff

protected double r2Cutoff

makeLrc

protected boolean makeLrc

Constructor Detail

P2SoftSphericalTruncated

public P2SoftSphericalTruncated(Space _space,
                                Potential2SoftSpherical potential,
                                double truncationRadius)

Method Detail

getWrappedPotential

public Potential2SoftSpherical getWrappedPotential()

Returns the wrapped potential.

setBox

public void setBox(Box box)

Description copied from class: Potential

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 Potential2SoftSpherical

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

Parameters:

r2 - the squared distance between the atoms

du

public double du(double r2)

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

Specified by:

du in class Potential2SoftSpherical

Parameters:

r2 - the squared distance between the atoms

d2u

public double d2u(double r2)

Returns the 2nd derivative (r^2 d^2u/dr^2) of the wrapped potential if the separation is less than the cutoff value

Specified by:

d2u in class Potential2SoftSpherical

Parameters:

r2 - the squared distance between the atoms

uInt

public double uInt(double rC)

Returns the value of uInt for the wrapped potential.

Specified by:

uInt in class Potential2SoftSpherical

getTruncationRadius

public double getTruncationRadius()

Accessor method for the radial cutoff distance.

setTruncationRadius

public void setTruncationRadius(double rCut)

Mutator method for the radial cutoff distance.

getRange

public double getRange()

Returns the truncation radius.

Specified by:

getRange in interface IPotential

Overrides:

getRange in class Potential2SoftSpherical

getTruncationRadiusDimension

public Dimension getTruncationRadiusDimension()

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

makeLrcPotential

public Potential0Lrc makeLrcPotential(AtomType[] types)

Returns the zero-body potential that evaluates the contribution to the energy and its derivatives from pairs that are separated by a distance exceeding the truncation radius.

Specified by:

makeLrcPotential in interface PotentialTruncated

getMakeLrc

public boolean getMakeLrc()

setMakeLrc

public void setMakeLrc(boolean newMakeLrc)