Uses of Class
ffx.algorithms.thermodynamics.LambdaData
Package
Description
The Thermodynamics package computes free energy differences using Orthogonal Space Tempering
(OST) sampling via pure Java or OpenMM (via Monte Carlo OST).
-
Uses of LambdaData in ffx.algorithms.thermodynamics
Modifier and TypeMethodDescriptionstatic LambdaData
LambdaData.readLambdaData
(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
LambdaData.writeLambdaData
(LambdaData lambdaData, File lambdaFile) Marshall the lambda 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.