Package etomica.liquidLJ

Class Potential2SoftSphericalLSMultiLat

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.liquidLJ.Potential2SoftSphericalLSMultiLat

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

Direct Known Subclasses:

Potential2SoftSphericalLSMultiLatSlanty

public class Potential2SoftSphericalLSMultiLat
extends Potential2
implements PotentialSoft

Class for spherical pair potential that computes lattice sums for various truncations. This class only pretends to implement the PotentialSoft interface. Only the energyVirialCut method should be called. It will return an instance of ReturnValue, which contains sums of various quantities for all cutoffs passed to the constructor. This will compute self-contributions (interaction between an Atom and its own image), but only if invoked with an atom pair holding two intsances of that Atom (PotentialMaster classes don't know how to do this).

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
class	Potential2SoftSphericalLSMultiLat.ReturnValue

Field Summary

Fields

Modifier and Type	Field	Description
protected double[]	a0
protected Boundary	boundary
protected CoordinateDefinition	coordinateDefinition
protected Vector	dr
protected Vector	dr0
protected Vector	drA
protected Vector	drLat
protected Vector	drLatTmp
protected Vector	drTmp
protected Vector[]	gradient
protected Vector	Lxyz
protected int[]	nShells
protected Potential2Soft	p2Soft
protected Vector	pTmp1
protected double[]	rCut2
protected double	rCutMax
protected Potential2SoftSphericalLSMultiLat.ReturnValue	rv

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
Potential2SoftSphericalLSMultiLat(Space space, double[] rCut, Potential2Soft p2Soft, CoordinateDefinition coordinateDefinition)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
Potential2SoftSphericalLSMultiLat.ReturnValue	energyVirialCut(IAtomList 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

drLat

protected final Vector drLat

drA

protected final Vector drA

drLatTmp

protected final Vector drLatTmp

dr0

protected final Vector dr0

pTmp1

protected final Vector pTmp1

rCut2

protected final double[] rCut2

rCutMax

protected final double rCutMax

coordinateDefinition

protected final CoordinateDefinition coordinateDefinition

rv

protected final Potential2SoftSphericalLSMultiLat.ReturnValue rv

Constructor Detail

Potential2SoftSphericalLSMultiLat

public Potential2SoftSphericalLSMultiLat(Space space,
                                         double[] rCut,
                                         Potential2Soft p2Soft,
                                         CoordinateDefinition coordinateDefinition)

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

energyVirialCut

public Potential2SoftSphericalLSMultiLat.ReturnValue energyVirialCut(IAtomList atoms)

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