Interface BondedEnergy

All Known Implementing Classes:
Angle, AngleTorsion, Bond, BondedTerm, ImproperTorsion, OutOfPlaneBend, PiOrbitalTorsion, RestraintBond, RestraintTorsion, StretchBend, StretchTorsion, Torsion, TorsionTorsion, UreyBradley

public interface BondedEnergy
The BondedEnergy interface.
Since:
1.0
Author:
Michael J. Schnieders
  • 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.