Package etomica.potential

Class EwaldSummation.P2EwaldReal

java.lang.Object

etomica.potential.EwaldSummation.P2EwaldReal

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

Enclosing class:

EwaldSummation

public class EwaldSummation.P2EwaldReal
extends java.lang.Object
implements PotentialSoft

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector[]	gradient2

Constructor Summary

Constructors

Constructor	Description
P2EwaldReal()

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.
int	nBody()	The number of atoms on which the potential depends.
void	setBox(Box box)	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
double	virial(IAtomList atoms)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

gradient2

protected final Vector[] gradient2

Constructor Detail

P2EwaldReal

public P2EwaldReal()

Method Detail

energy

public double energy(IAtomList atoms)

Description copied from interface: IPotentialAtomic

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

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

setBox

public void setBox(Box box)

Description copied from interface: IPotential

Informs the potential of the box on which it acts so that it can properly consider the boundaries.

Specified by:

setBox in interface IPotential

nBody

public int nBody()

Description copied from interface: IPotential

The number of atoms on which the potential depends.

Specified by:

nBody in interface IPotential

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