Package ffx.algorithms.commands
Class GenZ
java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.algorithms.commands.GenZ
The ReductionPartition script performs a discrete optimization using a many-body expansion and elimination expressions.
Usage:
ffxc ManyBody [options] <filename>
Usage:
ffxc ManyBody [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, logger, parseResult, version
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Constructor Summary
ConstructorsConstructorDescriptionGenZ()
ManyBody Constructor.GenZ
(FFXBinding binding) ManyBody Constructor.GenZ constructor that sets the command line arguments. -
Method Summary
Modifier and TypeMethodDescriptiondouble[][]
Returns the potential energy of the active assembly.run()
Execute this Command.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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GenZ
public GenZ()ManyBody Constructor. -
GenZ
ManyBody Constructor.- Parameters:
binding
- The Binding to use.
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GenZ
GenZ 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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getPotential
Returns the potential energy of the active assembly. Used during testing assertions.- Returns:
- potentialEnergy Potential energy of the active assembly.
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getPopulationArray
public double[][] getPopulationArray()
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