Package ffx.algorithms.commands
Class TorsionScan
java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.algorithms.commands.TorsionScan
The TorsionSearch command enumerates conformations of a molecule using torsional scans around rotatable bonds.
- Author:
- Aaron J. Nessler, Matthew J. Speranza, Michael J. Schnieders
Usage:
ffxc TorsionSearch <filename>
-
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 -
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
-
Constructor Details
-
TorsionScan
public TorsionScan() -
TorsionScan
-
TorsionScan
-
-
Method Details
-
run
Description copied from class:FFXCommand
Execute this Command.- Overrides:
run
in classFFXCommand
- Returns:
- The current FFXCommand.
-
getPotentials
Description copied from class:AlgorithmsCommand
Returns a List of all Potential objects associated with this script.- Overrides:
getPotentials
in classAlgorithmsCommand
- Returns:
- All Potentials. Sometimes empty, never null.
-