Class ManyBody

java.lang.Object
ffx.utilities.FFXCommand
ffx.algorithms.cli.AlgorithmsCommand
ffx.realspace.commands.ManyBody
public class ManyBody extends AlgorithmsCommand
The ManyBody script performs a discrete optimization using a many-body expansion and elimination expressions.
Usage:
ffxc ManyBody [options] <filename>

  • Constructor Details

    • ManyBody

      public ManyBody()
      ManyBody constructor.

    • ManyBody

      public ManyBody(String[] args)
      ManyBody constructor that sets the command line arguments.
      Parameters:
      args - Command line arguments.

    • ManyBody

      public ManyBody(FFXBinding binding)
      ManyBody constructor.
      Parameters:
      binding - The Binding to use.

  • Method Details

    • run

      public ManyBody run()
      Description copied from class: FFXCommand
      Execute this Command.
      Overrides:
      run in class FFXCommand
      Returns:
      The current FFXCommand.

    • getManyBodyOptions

      public ManyBodyOptions getManyBodyOptions()
      Get ManyBodyOptions.
      Returns:
      ManyBodyOptions

    • getPotentials

      public List<Potential> getPotentials()
      Description copied from class: AlgorithmsCommand
      Returns a List of all Potential objects associated with this script.
      Overrides:
      getPotentials in class AlgorithmsCommand
      Returns:
      All Potentials. Sometimes empty, never null.