Package ffx.algorithms.commands.test

Class RaoBlackwellEstimator

java.lang.Object

ffx.utilities.FFXCommand

ffx.algorithms.cli.AlgorithmsCommand

ffx.algorithms.commands.test.RaoBlackwellEstimator

public class RaoBlackwellEstimator
extends AlgorithmsCommand

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...];

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

Constructor Summary

Constructors

Constructor	Description
RaoBlackwellEstimator()	RaoBlackwellEstimator Constructor.
RaoBlackwellEstimator(FFXBinding binding)	RaoBlackwellEstimator Constructor.
RaoBlackwellEstimator(String[] args)	RaoBlackwellEstimator constructor that sets the command line arguments.

Method Summary

Modifier and Type	Method	Description
RaoBlackwellEstimator	run()	Execute this Command.

Methods inherited from class ffx.algorithms.cli.AlgorithmsCommand

destroyPotentials, getActiveAssemblies, getActiveAssembly, getPotentials, getPotentialsFromAssemblies, init, saveDirFile, setBaseDir, updateTitle

Methods inherited from class ffx.utilities.FFXCommand

getCommand, helpString, listCommands, setBinding

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

RaoBlackwellEstimator

public RaoBlackwellEstimator()

RaoBlackwellEstimator Constructor.

RaoBlackwellEstimator

public RaoBlackwellEstimator(FFXBinding binding)

RaoBlackwellEstimator Constructor.

Parameters:

binding - The Binding to use.

RaoBlackwellEstimator

public RaoBlackwellEstimator(String[] args)

RaoBlackwellEstimator constructor that sets the command line arguments.

Parameters:

args - Command line arguments.

Method Details

run

public RaoBlackwellEstimator run()

Description copied from class: FFXCommand

Execute this Command.

Overrides:

run in class FFXCommand

Returns:

The current FFXCommand.