Uses of Class
ffx.algorithms.thermodynamics.HistogramData
Packages that use HistogramData
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 HistogramData in ffx.algorithms.thermodynamics
Methods in ffx.algorithms.thermodynamics that return HistogramDataModifier and TypeMethodDescriptionstatic HistogramData
HistogramData.readHistogram
(File file) Unmarshall the histogram data.Methods in ffx.algorithms.thermodynamics with parameters of type HistogramDataModifier and TypeMethodDescriptionvoid
OrthogonalSpaceTempering.addHistogram
(HistogramData histogramData, LambdaData lambdaData) Add an alternate Histogram this OST can use.static void
HistogramData.writeHistogram
(HistogramData histogramData, File file) Marshall the histogram data to a file.Constructors in ffx.algorithms.thermodynamics with parameters of type HistogramDataModifierConstructorDescriptionOrthogonalSpaceTempering
(LambdaInterface lambdaInterface, CrystalPotential potential, HistogramData histogramData, LambdaData lambdaData, org.apache.commons.configuration2.CompositeConfiguration properties, DynamicsOptions dynamicsOptions, LambdaParticleOptions lambdaParticleOptions, AlgorithmListener algorithmListener) OST Constructor.