Package ffx.algorithms.commands.test
Class RaoBlackwellEstimator
java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.algorithms.commands.test.RaoBlackwellEstimator
Use the Rao-Blackwell Estimator to estimate a free energy difference of protonation for a CpHMD system.
Usage: Umod calculation for model compounds
ffxc test.RaoBlackwellEstimator [options] <filename> [file2...];
Usage: Umod calculation for model compounds
ffxc test.RaoBlackwellEstimator [options] <filename> [file2...];
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Field Summary
Fields inherited from class ffx.algorithms.cli.AlgorithmsCommand
activeAssembly, algorithmFunctions, algorithmListener, baseDir
Fields inherited from class ffx.utilities.FFXCommand
args, binding, color, help, logger, parseResult, version
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Constructor Summary
ConstructorsConstructorDescriptionRaoBlackwellEstimator Constructor.RaoBlackwellEstimator
(FFXBinding binding) RaoBlackwellEstimator Constructor.RaoBlackwellEstimator
(String[] args) RaoBlackwellEstimator constructor that sets the command line arguments. -
Method Summary
Methods inherited from class ffx.algorithms.cli.AlgorithmsCommand
destroyPotentials, getActiveAssemblies, getActiveAssembly, getPotentials, init, saveDirFile, setActiveAssembly, setBaseDir, updateTitle
Methods inherited from class ffx.utilities.FFXCommand
getCommand, helpString, listCommands, setBinding
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Constructor Details
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RaoBlackwellEstimator
public RaoBlackwellEstimator()RaoBlackwellEstimator Constructor. -
RaoBlackwellEstimator
RaoBlackwellEstimator Constructor.- Parameters:
binding
- The Binding to use.
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RaoBlackwellEstimator
RaoBlackwellEstimator constructor that sets the command line arguments.- Parameters:
args
- Command line arguments.
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Method Details
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run
Description copied from class:FFXCommand
Execute this Command.- Overrides:
run
in classFFXCommand
- Returns:
- The current FFXCommand.
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