Class FindRestraints


public class FindRestraints extends AlgorithmsCommand
The FindRestraints script identifies guest molecule atoms that should be restrained based on their proximity to specific atoms in a host molecule.
Usage:
ffxc test.FindRestraints [options] <filename>
  • Field Details

    • potential

      public Potential potential
      Creation of a public field to try and make the JUnit test work, original code does not declare this as a public field. Originally it is declared in the run method
  • Constructor Details

    • FindRestraints

      public FindRestraints()
      FindRestraints Constructor.
    • FindRestraints

      public FindRestraints(FFXBinding binding)
      FindRestraints Constructor.
      Parameters:
      binding - The Binding to use.
    • FindRestraints

      public FindRestraints(String[] args)
      FindRestraints constructor that sets the command line arguments.
      Parameters:
      args - Command line arguments.
  • Method Details

    • getPotentialObject

      public Potential getPotentialObject()
      Get the potential object.
      Returns:
      The potential object.
    • run

      public FindRestraints run()
      Execute this Command.
      Overrides:
      run in class FFXCommand
      Returns:
      The current FFXCommand.