Package ffx.algorithms.optimize.anneal

Interface AnnealingSchedule

All Known Implementing Classes:
ExpAnnealSchedule, FlatEndAnnealSchedule, LinearAnnealSchedule
public interface AnnealingSchedule
Temperature schedule for simulated annealing
Since:
1.0
Author:
Jacob M. Litman, Michael J. Schnieders

  • Method Summary

    Modifier and Type
    Method
    Description
    double
    getHighTemp()
    Gets the starting temperature.
    double
    getLowTemp()
    Gets the final temperature.
    int
    getNumWindows()
    Gets the number of annealing windows (including repeat windows).
    double
    getTemperature(int i)
    Get the temperature for annealing step i.
    double[]
    getTemperatures()
    Get all temperatures this schedule specifies.
    double
    maxWindowLength()
    Returns the longest window to be used (normalized to the number of MD steps in a "regular" window).
    double
    minWindowLength()
    Returns the shortest window to be used (normalized to the number of MD steps in a "regular" window).
    double
    totalWindowLength()
    Returns the sum of window lengths to be used (normalized to the number of MD steps in a "regular" window).
    double
    windowLength(int window)
    Get the relative size of a window (normalized to the number of MD steps in a "regular" window).

  • Method Details

    • getHighTemp

      double getHighTemp()
      Gets the starting temperature.
      Returns:
      Starting temperature in Kelvin.

    • getLowTemp

      double getLowTemp()
      Gets the final temperature.
      Returns:
      Final temperature in Kelvin.

    • getNumWindows

      int getNumWindows()
      Gets the number of annealing windows (including repeat windows).
      Returns:
      Number of annealing windows.

    • getTemperature

      double getTemperature(int i)
      Get the temperature for annealing step i.
      Parameters:
      i - An annealing step [0-nWindows)
      Returns:
      Associated temperature.

    • getTemperatures

      double[] getTemperatures()
      Get all temperatures this schedule specifies.
      Returns:
      An array of temperatures specified.

    • maxWindowLength

      double maxWindowLength()
      Returns the longest window to be used (normalized to the number of MD steps in a "regular" window).
      Returns:
      Maximum normalized window length.

    • minWindowLength

      double minWindowLength()
      Returns the shortest window to be used (normalized to the number of MD steps in a "regular" window).
      Returns:
      Minimum normalized window length.

    • totalWindowLength

      double totalWindowLength()
      Returns the sum of window lengths to be used (normalized to the number of MD steps in a "regular" window).
      Returns:
      Total normalized window length.

    • windowLength

      double windowLength(int window)
      Get the relative size of a window (normalized to the number of MD steps in a "regular" window).
      Parameters:
      window - Window to check.
      Returns:
      Normalized length of the window.