Package ffx.algorithms.commands
Class MinimizeCrystals
java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.algorithms.commands.MinimizeCrystals
The MinimizeCrystals script uses a limited-memory BFGS algorithm to minimize the
energy of a crystal, including both coordinates and unit cell parameters.
Usage:
ffxc MinimizeCrystals [options] <filename>
Usage:
ffxc MinimizeCrystals [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
ConstructorsConstructorDescriptionCrystalMin Constructor.MinimizeCrystals
(FFXBinding binding) CrystalMin Constructor.MinimizeCrystals
(String[] args) MinimizeCrystals constructor that sets the command line arguments. -
Method Summary
Modifier and TypeMethodDescriptionReturns a List of all Potential objects associated with this script.run()
Execute this Command.Methods inherited from class ffx.algorithms.cli.AlgorithmsCommand
destroyPotentials, getActiveAssemblies, getActiveAssembly, 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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MinimizeCrystals
public MinimizeCrystals()CrystalMin Constructor. -
MinimizeCrystals
CrystalMin Constructor.- Parameters:
binding
- The Binding to use.
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MinimizeCrystals
MinimizeCrystals 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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getPotentials
Returns a List of all Potential objects associated with this script.- Overrides:
getPotentials
in classAlgorithmsCommand
- Returns:
- All Potentials. Sometimes empty, never null.
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