Package etomica.potential

Class P4BondTorsionOPLS

java.lang.Object

etomica.potential.Potential

etomica.potential.P4BondTorsion

etomica.potential.P4BondTorsionOPLS

All Implemented Interfaces:

IPotential, IPotentialAtomic, PotentialSoft

public class P4BondTorsionOPLS
extends P4BondTorsion

OPLS Torsion potential.

Field Summary

Fields inherited from class etomica.potential.P4BondTorsion

a0, a1, a2, a3, boundary, dr21, dr23, dr34, gradient, gtmp, v1, v2

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
P4BondTorsionOPLS(Space space, double a0, double a1, double a2, double a3)

Method Summary

Modifier and Type	Method	Description
double	dUdphi(double phi)
double	energyAtAngle(double cosphi)
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.
static void	main(java.lang.String[] args)
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.P4BondTorsion

dUdcosphi, energy, getRange, gradient, setBox

Methods inherited from class etomica.potential.Potential

nBody

Constructor Detail

P4BondTorsionOPLS

public P4BondTorsionOPLS(Space space,
                         double a0,
                         double a1,
                         double a2,
                         double a3)

Method Detail

energyAtAngle

public double energyAtAngle(double cosphi)

Overrides:

energyAtAngle in class P4BondTorsion

dUdphi

public double dUdphi(double phi)

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

Overrides:

gradient in class P4BondTorsion

virial

public double virial(IAtomList atoms)

Specified by:

virial in interface PotentialSoft

Overrides:

virial in class P4BondTorsion

main

public static void main(java.lang.String[] args)