Package etomica.potential

Class P2SoftSphericalTruncated.P0Lrc

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential0

etomica.potential.Potential0Lrc

etomica.potential.P2SoftSphericalTruncated.P0Lrc

All Implemented Interfaces:

IPotential, IPotential0Lrc, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

Enclosing class:

P2SoftSphericalTruncated

public static class P2SoftSphericalTruncated.P0Lrc
extends Potential0Lrc
implements Potential2Soft

Inner class that implements the long-range correction for this truncation scheme.

Field Summary

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential0Lrc

box, divisor, interType, lrcAtomsPerMolecule, truncatedPotential, types

Constructor Summary

Constructors

Constructor	Description
P0Lrc(Space space, Potential2Soft truncatedPotential, Potential2Soft potential, AtomType[] types)

Method Summary

Modifier and Type	Method	Description
double	d2uCorrection(double pairDensity)	Uses result from integration-by-parts to evaluate integral of r2 d2u/dr2 using integral of u.
double	du(double r2)	The derivative of the pair energy, times the separation r: r du/dr.
double	duCorrection(double pairDensity)	Uses result from integration-by-parts to evaluate integral of r du/dr using integral of u.
double	energy(IAtomList atoms)	Returns the interaction energy between the given atoms.
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	hyperVirial(IAtomList pair)	Hypervirial of the pair as given by the du(double) and d2u(double) methods
double	integral(double rC)	Integral used to evaluate correction to truncation of potential.
double	u(double r2)	The pair energy u(r^2) with no truncation applied.
double	uCorrection(double pairDensity)	Long-range correction to the energy.
double	virial(IAtomList atoms)

Methods inherited from interface etomica.potential.IPotential

getRange, 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.Potential0

getCriterion, getRange

Methods inherited from class etomica.potential.Potential0Lrc

getTruncatedPotential, nPairs, setBox, setTargetAtom, setTargetMolecule

Constructor Detail

P0Lrc

public P0Lrc(Space space,
             Potential2Soft truncatedPotential,
             Potential2Soft potential,
             AtomType[] types)

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

virial

public double virial(IAtomList atoms)

Specified by:

virial in interface PotentialSoft

hyperVirial

public double hyperVirial(IAtomList pair)

Description copied from interface: Potential2Soft

Hypervirial of the pair as given by the du(double) and d2u(double) methods

Specified by:

hyperVirial in interface Potential2Soft

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

d2uCorrection

public double d2uCorrection(double pairDensity)

Uses result from integration-by-parts to evaluate integral of r2 d2u/dr2 using integral of u.

Parameters:

pairDensity - average pairs-per-volume affected by the potential.

uCorrection

public double uCorrection(double pairDensity)

Long-range correction to the energy.

Parameters:

pairDensity - average pairs-per-volume affected by the potential.

duCorrection

public double duCorrection(double pairDensity)

Uses result from integration-by-parts to evaluate integral of r du/dr using integral of u.

Parameters:

pairDensity - average pairs-per-volume affected by the potential.

u

public double u(double r2)

Description copied from interface: Potential2Spherical

The pair energy u(r^2) with no truncation applied.

Specified by:

u in interface Potential2Spherical

Parameters:

r2 - the square of the distance between the particles.

integral

public double integral(double rC)

Description copied from interface: Potential2Soft

Integral used to evaluate correction to truncation of potential.

Specified by:

integral in interface Potential2Soft

du

public double du(double r2)

Description copied from interface: Potential2Soft

The derivative of the pair energy, times the separation r: r du/dr.

Specified by:

du in interface Potential2Soft