Package ffx.numerics.estimator

Interface StatisticalEstimator

All Known Subinterfaces:
BootstrappableEstimator
All Known Implementing Classes:
BennettAcceptanceRatio, MultistateBennettAcceptanceRatio, SequentialEstimator, Zwanzig
public interface StatisticalEstimator
The StatisticalEstimator interface defines a free energy estimator in the most generic sense. Implementations should generally perform their estimation when constructed.
Since:
1.0
Author:
Michael J. Schnieders, Jacob M. Litman

  • Method Summary

    Modifier and Type
    Method
    Description
    double[]
    getBinEnergies()
    Gets the free energy change per bin/window.
    double[]
    getBinEnthalpies()
    Gets the enthalpy per bin/window.
    double[]
    getBinUncertainties()
    Gets the uncertainty in free energy associated with each bin/window.
    double
    getFreeEnergy()
    Returns the estimated free energy (usually in kcal/mol).
    double
    getUncertainty()
    Returns the uncertainty in the free energy estimate.
    int
    numberOfBins()
    Returns the number of windows (BAR, etc), bins (WHAM, etc), or other sub-values used to compute free energy.

  • Method Details

    • getBinEnergies

      double[] getBinEnergies()
      Gets the free energy change per bin/window.
      Returns:
      Individual bin/window free energy changes.

    • getBinUncertainties

      double[] getBinUncertainties()
      Gets the uncertainty in free energy associated with each bin/window.
      Returns:
      Individual bin/window uncertainties.

    • getFreeEnergy

      double getFreeEnergy()
      Returns the estimated free energy (usually in kcal/mol).
      Returns:
      Free energy estimate.

    • getUncertainty

      double getUncertainty()
      Returns the uncertainty in the free energy estimate.
      Returns:
      Uncertainty in the free energy estimate.

    • numberOfBins

      int numberOfBins()
      Returns the number of windows (BAR, etc), bins (WHAM, etc), or other sub-values used to compute free energy.
      Returns:
      Total number of sub-values used to compute free energy.

    • getBinEnthalpies

      double[] getBinEnthalpies()
      Gets the enthalpy per bin/window.
      Returns:
      Individual bin/window enthalpy.