Package etomica.modules.sam

Class P1WCAWall

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential1

etomica.modules.sam.P1WCAWall

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class P1WCAWall
extends Potential1
implements PotentialSoft

1-D potential that has a WCA form in the Z direction.

Nested Class Summary

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

Potential1.Intramolecular

Field Summary

Fields

Modifier and Type	Field	Description
protected double	cutoff
protected double	cutoff2
protected double	epsilon
protected Vector[]	gradient
protected double	sigma
protected double	sigma2
protected int	wallDim
protected double	wallPosition

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential1

boundary

Constructor Summary

Constructors

Constructor	Description
P1WCAWall(Space space, int wallDim)
P1WCAWall(Space space, int wallDim, 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()
double	getRange()	Returns zero.
double	getSigma()	Returns the radius.
int	getWallDim()
double	getWallPosition()
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	setSigma(double radius)	Sets the radius.
void	setWallDim(int wallDim)
void	setWallPosition(double newWallPosition)
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

Field Detail

gradient

protected final Vector[] gradient

sigma

protected double sigma

sigma2

protected double sigma2

epsilon

protected double epsilon

cutoff

protected double cutoff

cutoff2

protected double cutoff2

wallDim

protected int wallDim

wallPosition

protected double wallPosition

Constructor Detail

P1WCAWall

public P1WCAWall(Space space,
                 int wallDim)

P1WCAWall

public P1WCAWall(Space space,
                 int wallDim,
                 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

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

virial

public double virial(IAtomList atoms)

Specified by:

virial 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.

getWallDim

public int getWallDim()

setWallDim

public void setWallDim(int wallDim)

getWallPosition

public double getWallPosition()

setWallPosition

public void setWallPosition(double newWallPosition)