Package ffx.numerics

Interface OptimizationInterface

All Known Subinterfaces:
CrystalPotential, Potential
All Known Implementing Classes:
ANIEnergy, Barostat, DualTopologyEnergy, ExtendedSystem, ForceFieldEnergy, MultistateBennettAcceptanceRatio, OpenMMEnergy, OrthogonalSpaceTempering, QuadTopologyEnergy, RealSpaceEnergy, RefinementEnergy, ScaleBulkEnergy, SigmaAEnergy, SplineEnergy, XRayEnergy, XtalEnergy
public interface OptimizationInterface
The OptimizationInterface defines methods required by an optimizer.
Since:
1.0
Author:
Michael J. Schnieders

  • Method Summary

    Modifier and Type
    Method
    Description
    default boolean
    destroy()
    Destroys this Potential and frees up any associated resources, particularly worker Threads.
    double
    energy(double[] x)
    This method is called repeatedly to compute the function energy.
    default double
    energy(double[] x, boolean verbose)
    This method is called repeatedly to compute the function energy.
    double
    energyAndGradient(double[] x, double[] g)
    This method is called repeatedly to compute the function energy and gradient.
    default double
    energyAndGradient(double[] x, double[] g, boolean verbose)
    This method is called repeatedly to compute the function energy and gradient.
    double[]
    getCoordinates(double[] parameters)
    Load the current value of the parameters.
    int
    getNumberOfVariables()
    Get the number of variables being operated on.
    double[]
    getScaling()
    Get the problem scaling.
    double
    getTotalEnergy()
    Get the total energy of the system
    default List<Potential>
    getUnderlyingPotentials()
    Returns a List of Potentials this Potential depends on with a recursive search, excluding the top level of this call.
    default void
    scaleCoordinates(double[] x)
    Default method to scale coordinates.
    default void
    scaleCoordinatesAndGradient(double[] x, double[] g)
    Default method to unscale coordinates.
    void
    setScaling(double[] scaling)
    Scale the problem.
    default void
    unscaleCoordinates(double[] x)
    Default method to unscale coordinates.

  • Method Details

    • destroy

      default boolean destroy()
      Destroys this Potential and frees up any associated resources, particularly worker Threads. Default implementation is to return true (assume destruction successful).
      Returns:
      If resource reclamation successful, or resources already reclaimed.

    • energy

      double energy(double[] x)
      This method is called repeatedly to compute the function energy.
      Parameters:
      x - Input parameters.
      Returns:
      Function value at x.
      Since:
      1.0

    • energy

      default double energy(double[] x, boolean verbose)
      This method is called repeatedly to compute the function energy. The verbose flag may not be used by all implementations.
      Parameters:
      x - Input parameters.
      verbose - Display extra information.
      Returns:
      Function value at x

    • energyAndGradient

      double energyAndGradient(double[] x, double[] g)
      This method is called repeatedly to compute the function energy and gradient.
      Parameters:
      x - Input parameters.
      g - Output gradients with respect to each parameter.
      Returns:
      Function value at x.
      Since:
      1.0

    • energyAndGradient

      default double energyAndGradient(double[] x, double[] g, boolean verbose)
      This method is called repeatedly to compute the function energy and gradient. The verbose flag may not be used by all implementations.
      Parameters:
      x - Input parameters.
      g - Output gradients with respect to each parameter.
      verbose - Display extra information.
      Returns:
      Function value at x.
      Since:
      1.0

    • getCoordinates

      double[] getCoordinates(double[] parameters)
      Load the current value of the parameters. If the supplied array is null or not large enough, a new one should be created. The filled array is returned.
      Parameters:
      parameters - Supplied array.
      Returns:
      The array filled with parameter values.

    • getNumberOfVariables

      int getNumberOfVariables()
      Get the number of variables being operated on.
      Returns:
      Number of variables.

    • getScaling

      double[] getScaling()
      Get the problem scaling.
      Returns:
      The scaling value used for each variable.
      Since:
      1.0

    • setScaling

      void setScaling(double[] scaling)
      Scale the problem. A good choice for optimization is the square root of the median eigenvalue of a typical Hessian.
      Parameters:
      scaling - The scaling value to use for each variable.
      Since:
      1.0

    • getTotalEnergy

      double getTotalEnergy()
      Get the total energy of the system
      Returns:
      the total energy

    • getUnderlyingPotentials

      default List<Potential> getUnderlyingPotentials()
      Returns a List of Potentials this Potential depends on with a recursive search, excluding the top level of this call. May not be implemented for all Potentials.
      Returns:
      By default, an empty list.

    • scaleCoordinates

      default void scaleCoordinates(double[] x)
      Default method to scale coordinates.
      Parameters:
      x - Input parameters.

    • scaleCoordinatesAndGradient

      default void scaleCoordinatesAndGradient(double[] x, double[] g)
      Default method to unscale coordinates.
      Parameters:
      x - Input parameters.
      g - Gradient array.

    • unscaleCoordinates

      default void unscaleCoordinates(double[] x)
      Default method to unscale coordinates.
      Parameters:
      x - Input parameters.