Package etomica.modules.dcvgcmd

Class P1WCAPorousWall

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential1

etomica.modules.dcvgcmd.P1WCAPorousWall

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class P1WCAPorousWall
extends Potential1
implements PotentialSoft

This acts as a 1-body WCA potential wall perpendicular to the z direction with a hole. The size and placement of the hole can be set. The interior of the hole is discontinuous; an atom in the hole that attempts to move out the hole and into the wall will experience a discontinuity.

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
P1WCAPorousWall(Space space)
P1WCAPorousWall(Space space, double sigma, double epsilon)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atom)	Returns the interaction energy between the given atoms.
double	getEpsilon()
Vector[]	getPoreCenters()
double	getPoreRadius()
double	getRange()	Returns zero.
double	getSigma()	Returns the radius.
double	getZ()
Vector[]	gradient(IAtomList atom)	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 atom, Tensor pressureTensor)	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
void	setEpsilon(double epsilon)
void	setPoreCenters(Vector[] poreCenters)
void	setPoreRadius(double poreRadius)
void	setSigma(double radius)	Sets the radius.
void	setZ(double z)
double	virial(IAtomList atoms)

Methods inherited from interface etomica.potential.IPotential

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

setBox

Constructor Detail

P1WCAPorousWall

public P1WCAPorousWall(Space space)

P1WCAPorousWall

public P1WCAPorousWall(Space space,
                       double sigma,
                       double epsilon)

Method Detail

getRange

public double getRange()

Description copied from class: Potential1

Returns zero.

Specified by:

getRange in interface IPotential

Overrides:

getRange in class Potential1

energy

public double energy(IAtomList atom)

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)

Specified by:

virial in interface PotentialSoft

gradient

public Vector[] gradient(IAtomList atom)

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 atom,
                         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

getSigma

public double getSigma()

Returns the radius.

Returns:

double

setSigma

public void setSigma(double radius)

Sets the radius.

Parameters:

radius - The radius to set

getEpsilon

public double getEpsilon()

Returns:

Returns the epsilon.

setEpsilon

public void setEpsilon(double epsilon)

Parameters:

epsilon - The epsilon to set.

getPoreRadius

public double getPoreRadius()

Returns:

Returns the poreRadius.

setPoreRadius

public void setPoreRadius(double poreRadius)

Parameters:

poreRadius - The poreRadius to set.

getZ

public double getZ()

Returns:

Returns the z.

setZ

public void setZ(double z)

Parameters:

z - The z to set.

getPoreCenters

public Vector[] getPoreCenters()

Returns:

Returns the poreCenters.

setPoreCenters

public void setPoreCenters(Vector[] poreCenters)

Parameters:

poreCenters - The poreCenters to set.