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 during initialization.

All energy values are typically expressed in units consistent with the software (e.g., kcal/mol).

Since:
1.0
Author:
Michael J. Schnieders, Jacob M. Litman

  • Method Summary

    Modifier and Type
    Method
    Description
    double[]
    getEnthalpyDifferences()
    Gets the enthalpy change between each pair of states.
    double[]
    getFEDifferenceUncertainties()
    Gets the uncertainty in free energy difference between each pair of states.
    double[]
    getFreeEnergyDifferences()
    Gets the free energy difference between each pair of states.
    int
    getNumberOfBins()
    Returns the number of windows (BAR, etc), bins (WHAM, etc), or other sub-values used to compute the total free energy difference.
    double
    getTotalEnthalpyDifference()
    Gets the total enthalpy difference between the first and last state.
    double
    getTotalFEDifferenceUncertainty()
    Returns the total uncertainty in the computed free energy difference between the first and last state.
    double
    getTotalFreeEnergyDifference()
    Returns the total free energy difference between the first and last state.

  • Method Details

    • getFreeEnergyDifferences

      double[] getFreeEnergyDifferences()
      Gets the free energy difference between each pair of states.
      Returns:
      Array of free energy differences between states.

    • getFEDifferenceUncertainties

      double[] getFEDifferenceUncertainties()
      Gets the uncertainty in free energy difference between each pair of states.
      Returns:
      Array of uncertainties in the free energy differences.

    • getTotalFreeEnergyDifference

      double getTotalFreeEnergyDifference()
      Returns the total free energy difference between the first and last state.
      Returns:
      Total free energy difference estimate.

    • getTotalFEDifferenceUncertainty

      double getTotalFEDifferenceUncertainty()
      Returns the total uncertainty in the computed free energy difference between the first and last state.
      Returns:
      Total uncertainty in the free energy difference.

    • getNumberOfBins

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

    • getTotalEnthalpyDifference

      double getTotalEnthalpyDifference()
      Gets the total enthalpy difference between the first and last state.
      Returns:
      The enthalpy difference between each pair of states.

    • getEnthalpyDifferences

      double[] getEnthalpyDifferences()
      Gets the enthalpy change between each pair of states.
      Returns:
      The enthalpy difference between each pair of states.