Package etomica.potential

Interface PotentialSoft

All Superinterfaces:

IPotential, IPotentialAtomic

All Known Subinterfaces:

IPotentialAtomicSecondDerivative, IPotentialTorque, Potential2Soft

All Known Implementing Classes:

EwaldSummation, EwaldSummation.P2EwaldReal, P1Harmonic, P1HarmonicSite, P1ImageHarmonic, P1LepsHarmonic, P1Sinusoidal, P1Smash, P1SoftBoundary, P1Tension, P1Tether, P1Wall, P1WCAPorousWall, P1WCAWall, P1WCAWall, P1WCAWall, P2Anharmonic, P2ArgonAziz1993, P2ArgonSlavicekEtAl2003, P2ArgonTangAndToennies2003, P2CO2H2OWheatley, P2CO2Hellmann, P2Cohesion, P2DiscreteFeynmanHibbs.P2HeEmpericalQuantum, P2Dreiding, P2EAM, P2Electrostatic, P2ElectrostaticWithHardCore, P2Exp6, P2Exp6Buckingham, P2Fene, P2HardAssociationConeDoubleSites, P2HardAssociationConeFourSites, P2HardAssociationConeOneSite, P2Harmonic, P2HC2Yukawa, P2HePCJS, P2HePCKLJS, P2HeSimplified, P2HydrogenPatkowskiIso, P2Ideal, P2LennardJones, P2LennardJonesDreiding, P2LJQ, P2LJQQ, P2ModifiedMorse, P2Morse, P2NitrogenHellmann, P2QChemInterpolated, P2RepRowley, P2SoftSphere, P2SoftSphericalTruncated, P2SoftSphericalTruncated.P0Lrc, P2SoftSphericalTruncatedForceShifted, P2SoftSphericalTruncatedShifted, P2SoftSphericalTruncatedSwitched, P2SoftTruncated, P2Spin, P2WaterSzalewicz, P2WCA, P2Yukawa, P3BondAngle, P3BondAngleDreiding, P3CPSNonAdditiveHe, P3CPSNonAdditiveHeLessSimplified, P3CPSNonAdditiveHeOrig, P3CPSNonAdditiveHeSimplified, P4BondTorsion, P4BondTorsionAlkaneXCCH, P4BondTorsionOPLS, P4TorsionDreiding, Potential0Lrc, Potential2SoftSpherical, Potential2SoftSphericalLS, Potential2SoftSphericalLSMulti, Potential2SoftSphericalLSMultiLat, Potential2SoftSphericalLSMultiLatSlanty, PotentialCuLREP, PotentialEAM, PotentialEAM_LS, PotentialEFS

public interface PotentialSoft
extends IPotentialAtomic

Methods for properties obtained for a soft, differentiable pair potential.

Method Summary

Modifier and Type	Method	Description
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	virial(IAtomList atoms)

Methods inherited from interface etomica.potential.IPotential

getRange, nBody, setBox

Methods inherited from interface etomica.potential.IPotentialAtomic

energy

Method Detail

virial

double virial(IAtomList atoms)

gradient

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. The method is allowed to return an array of Vectors with fewer elements than the number of atoms in the AtomSet.

Parameters:

atoms -

Returns:

gradient

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. 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.