Uses of Class
ffx.algorithms.thermodynamics.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
Modifier and TypeMethodDescriptionstatic HistogramData
HistogramData.readHistogram
(File file) Unmarshall the histogram data.Modifier 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.ModifierConstructorDescriptionOrthogonalSpaceTempering
(LambdaInterface lambdaInterface, CrystalPotential potential, HistogramData histogramData, LambdaData lambdaData, org.apache.commons.configuration2.CompositeConfiguration properties, DynamicsOptions dynamicsOptions, LambdaParticleOptions lambdaParticleOptions, AlgorithmListener algorithmListener) OST Constructor.