Package etomica.potential

Class Potential2SoftSphericalLS

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSphericalLS

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class Potential2SoftSphericalLS
extends Potential2
implements PotentialSoft

Methods for a soft (non-impulsive), spherically-symmetric pair potential. Subclasses must provide concrete definitions for the energy (method u(double)) and its derivatives.

Field Summary

Fields

Modifier and Type	Field	Description
protected double[]	a0
protected Boundary	boundary
protected Vector	dr
protected Vector	drtmp
protected Vector[]	gradient
protected Vector	Lxyz
protected int[]	nShells
protected Potential2Soft	p2Soft
protected double	rCut2

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
Potential2SoftSphericalLS(Space space, double rCut, double[] a0, Potential2Soft p2Soft)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
double	getRange()	Returns infinity.
Vector[]	gradient(IAtomList atoms)	Gradient of the pair potential as given by the du(double) method.
Vector[]	gradient(IAtomList atoms, Tensor pressureTensor)	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
void	setBox(Box box)	Informs the potential of the box on which it acts.
double	virial(IAtomList atoms)	Virial of the pair as given by the du(double) method

Methods inherited from interface etomica.potential.IPotential

nBody

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

Field Detail

gradient

protected final Vector[] gradient

boundary

protected Boundary boundary

nShells

protected final int[] nShells

a0

protected final double[] a0

p2Soft

protected final Potential2Soft p2Soft

Lxyz

protected final Vector Lxyz

dr

protected final Vector dr

drtmp

protected final Vector drtmp

rCut2

protected final double rCut2

Constructor Detail

Potential2SoftSphericalLS

public Potential2SoftSphericalLS(Space space,
                                 double rCut,
                                 double[] a0,
                                 Potential2Soft p2Soft)

Method Detail

energy

public double energy(IAtomList atoms)

Description copied from class: Potential

Returns the interaction energy between the given atoms. There might be 0, 1, 2 or more atoms in the AtomSet.

Specified by:

energy in interface IPotentialAtomic

Specified by:

energy in class Potential

virial

public double virial(IAtomList atoms)

Virial of the pair as given by the du(double) method

Specified by:

virial in interface PotentialSoft

gradient

public Vector[] gradient(IAtomList atoms)

Gradient of the pair potential as given by the du(double) method.

Specified by:

gradient in interface PotentialSoft

Returns:

gradient

public Vector[] gradient(IAtomList atoms,
                         Tensor pressureTensor)

Description copied from interface: PotentialSoft

Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor. Their contribution is added to the given Tensor. This combined method exists for computational efficiency. Calculating the pressureTensor is generally trivial once the gradient is known but often requires intermediate information.

Specified by:

gradient in interface PotentialSoft

getRange

public double getRange()

Returns infinity. May be overridden to define a finite-ranged potential.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class 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

Specified by:

setBox in class Potential