Uses of Class
ffx.algorithms.thermodynamics.HistogramSettings
Package
Description
The Algorithms CLI package defines options for PicoCLI command line scripts.
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 HistogramSettings in ffx.algorithms.cli
Modifier and TypeMethodDescriptionOSTOptions.generateHistogramSettings
(File histogramRestartFile, String lambdaFileName, org.apache.commons.configuration2.CompositeConfiguration compositeConfiguration, int index, DynamicsOptions dynamicsOptions, LambdaParticleOptions lambdaParticleOptions, boolean writeIndependent, boolean async) Constructs histogram settings based on stored values.OSTOptions.generateHistogramSettings
(File histogramRestartFile, String lambdaFileName, org.apache.commons.configuration2.CompositeConfiguration compositeConfiguration, int index, DynamicsOptions dynamicsOptions, LambdaParticleOptions lambdaParticleOptions, boolean writeIndependent, boolean async, boolean overrideHistogram) Constructs histogram settings based on stored values. -
Uses of HistogramSettings in ffx.algorithms.thermodynamics
Modifier and TypeMethodDescriptionvoid
OrthogonalSpaceTempering.addHistogram
(HistogramSettings settings) Add an alternate Histogram this OST can use.ModifierConstructorDescriptionOrthogonalSpaceTempering
(LambdaInterface lambdaInterface, CrystalPotential potential, File lambdaFile, HistogramSettings histoSettings, org.apache.commons.configuration2.CompositeConfiguration properties, double temperature, double dt, double printInterval, double saveInterval, boolean asynchronous, boolean resetNumSteps, AlgorithmListener algorithmListener) OST Constructor.OrthogonalSpaceTempering
(LambdaInterface lambdaInterface, CrystalPotential potential, File lambdaFile, HistogramSettings histoSettings, org.apache.commons.configuration2.CompositeConfiguration properties, double temperature, double dt, double printInterval, double saveInterval, boolean asynchronous, boolean resetNumSteps, AlgorithmListener algorithmListener, double lambdaWriteOut) OST Constructor.