Package ffx.algorithms.commands.test
Class CoformerBindingSearch
java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.algorithms.commands.test.CoformerBindingSearch
CoformerBindingSearch is a Groovy script that generates a set of molecular orientations in vacuum and
calculates the energy of each conformation.
Usage:
ffxc test.CoformerBindingSearch [options] <filename>
Usage:
ffxc test.CoformerBindingSearch [options] <filename>
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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, parseResult, version
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Constructor Summary
ConstructorsConstructorDescriptionConstructor.CoformerBindingSearch
(FFXBinding binding) Constructor.CoformerBindingSearch
(String[] args) 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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CoformerBindingSearch
public CoformerBindingSearch()Constructor. -
CoformerBindingSearch
Constructor.- Parameters:
binding
- The Binding to use.
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CoformerBindingSearch
Constructor that sets the command line arguments.- Parameters:
args
- Command line arguments.
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Method Details
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run
Execute this Command.- Overrides:
run
in classFFXCommand
- Returns:
- The current FFXCommand.
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