Package ffx.numerics.estimator

package ffx.numerics.estimator

Related Packages

Package	Description
ffx.numerics	The Numerics package has support for atomic double arrays, FFTs (1D and 3D), numerical integration (1D), complex numbers, vector operations, multipole tensors, multi-dimensional optimization, special functions, splines and switching functions.

Class	Description
BennettAcceptanceRatio	The Bennett Acceptance Ratio class implements the Bennett Acceptance Ratio (BAR) statistical estimator, based on the Tinker implementation.
BootstrappableEstimator	The BootstrappableEstimator interface describes a StatisticalEstimator which can use bootstrap sampling as an additional method of calculating free energy and uncertainty.
EstimateBootstrapper	Bootstrap Free Energy Estimate.
MBARFilter	The MBARFilter class parses mbar (*.mbar or *.bar) files.
MultistateBennettAcceptanceRatio	The MultistateBennettAcceptanceRatio class defines a statistical estimator based on a generalization to the Bennett Acceptance Ratio (BAR) method for multiple lambda windows.
MultistateBennettAcceptanceRatio.HarmonicOscillatorsTestCase	Harmonic oscillators test case generates data for testing the MBAR implementation
MultistateBennettAcceptanceRatio.SeedType	Enum of MBAR seed types.
SequentialEstimator	The SequentialEstimator abstract class defines a statistical estimator based on perturbative potential energy differences between adjacent windows (e.g. exponential free energy perturbation, Bennett Acceptance Ratio, etc).
StatisticalEstimator	The StatisticalEstimator interface defines a free energy estimator in the most generic sense.
Zwanzig	The Zwanzig class implements exponential averaging/free energy perturbation using the Zwanzig relationship, in either the forwards or backwards direction (not both).
Zwanzig.Directionality	Directionality of the Zwanzig estimation (forwards perturbation or backwards perturbation).