Package ffx.potential.bonded

Interface BondedEnergy

All Known Implementing Classes:

Angle, AngleTorsion, Bond, BondedTerm, ImproperTorsion, OutOfPlaneBend, PiOrbitalTorsion, RestrainDistance, RestrainPosition, RestraintTorsion, StretchBend, StretchTorsion, Torsion, TorsionTorsion, UreyBradley

public interface BondedEnergy

The BondedEnergy interface.

Since:

1.0

Author:

Michael J. Schnieders

Method Summary

Modifier and Type	Method	Description
default double	energy(boolean gradient)	energy.
default double	energy(boolean gradient, int threadID, AtomicDoubleArray3D grad)	energy.
double	energy(boolean gradient, int threadID, AtomicDoubleArray3D grad, AtomicDoubleArray3D lambdaGrad)	energy.
default void	update()	update.

Method Details

energy

default double energy(boolean gradient)

energy.

Parameters:

gradient - a boolean.

Returns:

a double.

energy

default double energy(boolean gradient,
 int threadID,
 AtomicDoubleArray3D grad)

energy.

Parameters:

gradient - If true, compute the gradient.

threadID - The thread ID.

grad - a AtomicDoubleArray3D object.

Returns:

a double.

energy

double energy(boolean gradient,
 int threadID,
 AtomicDoubleArray3D grad,
 AtomicDoubleArray3D lambdaGrad)

energy.

Parameters:

gradient - If true, compute the gradient.

threadID - The thread ID.

grad - a AtomicDoubleArray3D object.

lambdaGrad - a AtomicDoubleArray3D object.

Returns:

a double.

update

default void update()

update.