Package etomica.eam

Class PotentialEFS

java.lang.Object

etomica.potential.Potential

etomica.potential.PotentialN

etomica.eam.PotentialEFS

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class PotentialEFS
extends PotentialN
implements PotentialSoft

EFS (Extended Finnis-Sinclair) potential

Field Summary

Fields

Modifier and Type	Field	Description
protected double	A
protected double	B
protected Boundary	boundary
protected double	c0
protected double	c1
protected double	c2
protected double	c3
protected double	c4
protected Vector	dr
protected Vector	drij
protected Vector	drik
protected Vector	drjk
protected Vector[]	gradient
protected double	rCc
protected double	rCd
protected Vector[]	rhograd
protected double[][]	secondder

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
PotentialEFS(Space space, double A, double B, double c, double d, double c0, double c1, double c2, double c3, double c4)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
double	getRange()	Returns the range over which the potential applies.
Vector[]	gradient(IAtomList atoms)	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 atoms, Tensor pressureTensor)	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
double[][]	secondder(IAtomList atoms)
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setRange(double rC)
double	virial(IAtomList atoms)

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

rCc

protected double rCc

c0

protected double c0

c1

protected double c1

c2

protected double c2

c3

protected double c3

c4

protected double c4

A

protected double A

rCd

protected double rCd

B

protected double B

dr

protected Vector dr

drij

protected Vector drij

drik

protected Vector drik

drjk

protected Vector drjk

boundary

protected Boundary boundary

gradient

protected Vector[] gradient

rhograd

protected Vector[] rhograd

secondder

protected double[][] secondder

Constructor Detail

PotentialEFS

public PotentialEFS(Space space,
                    double A,
                    double B,
                    double c,
                    double d,
                    double c0,
                    double c1,
                    double c2,
                    double c3,
                    double c4)

Method Detail

getRange

public double getRange()

Description copied from interface: IPotential

Returns the range over which the potential applies. IAtoms with a greater separation do not interact.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class Potential

setRange

public void setRange(double rC)

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

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

virial

public double virial(IAtomList atoms)

Specified by:

virial in interface PotentialSoft

gradient

public Vector[] gradient(IAtomList atoms)

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 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

secondder

public double[][] secondder(IAtomList atoms)