Package etomica.potential

Class P1SoftBoundary

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential1

etomica.potential.P1SoftBoundary

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class P1SoftBoundary
extends Potential1
implements PotentialSoft

Nested Class Summary

Nested classes/interfaces inherited from class etomica.potential.Potential1

Potential1.Intramolecular

Field Summary

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential1

boundary

Constructor Summary

Constructors

Constructor	Description
P1SoftBoundary(Space space)
P1SoftBoundary(Space space, double radius)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList a)	Returns the interaction energy between the given atoms.
double	getRadius()	Returns the radius.
Dimension	getRadiusDimension()
Vector[]	gradient(IAtomList a)	Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied.
Vector[]	gradient(IAtomList a, Tensor pressureTensor)	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
void	setRadius(double radius)	Sets the radius.
double	virial(IAtomList atoms)

Methods inherited from interface etomica.potential.IPotential

getRange, nBody, setBox

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.Potential1

getRange, setBox

Constructor Detail

P1SoftBoundary

public P1SoftBoundary(Space space)

P1SoftBoundary

public P1SoftBoundary(Space space,
                      double radius)

Method Detail

energy

public double energy(IAtomList a)

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

gradient

public Vector[] gradient(IAtomList a)

Description copied from interface: PotentialSoft

Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied. The method is allowed to return an array of Vectors with fewer elements than the number of atoms in the AtomSet.

Specified by:

gradient in interface PotentialSoft

Returns:

gradient

public Vector[] gradient(IAtomList a,
                         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

virial

public double virial(IAtomList atoms)

Specified by:

virial in interface PotentialSoft

getRadius

public double getRadius()

Returns the radius.

Returns:

double

setRadius

public void setRadius(double radius)

Sets the radius.

Parameters:

radius - The radius to set

getRadiusDimension

public Dimension getRadiusDimension()