Uses of Class
ffx.algorithms.thermodynamics.OrthogonalSpaceTempering.Histogram
Package
Description
The Thermodynamics package computes free energy differences using Orthogonal Space Tempering
(OST) sampling via pure Java or OpenMM (via Monte Carlo OST).
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Uses of OrthogonalSpaceTempering.Histogram in ffx.algorithms.thermodynamics
Modifier and TypeMethodDescriptionOrthogonalSpaceTempering.getAllHistograms()
OrthogonalSpaceTempering.getHistogram()
Return the current 2D Histogram of counts.Modifier and TypeMethodDescriptionvoid
SendSynchronous.setHistograms
(OrthogonalSpaceTempering.Histogram[] histograms, int[] rankToHistogramMap) Update the synchronous communication histograms.ModifierConstructorDescriptionSendSynchronous
(OrthogonalSpaceTempering.Histogram[] histograms, int[] rankToHistogramMap) Synchronous Communication Constructor.