Class Dynamics


public class Dynamics extends AlgorithmsCommand
The Dynamics script implements molecular and stochastic dynamics algorithms.
Usage:
ffxc Dynamics [options] <filename> [file2...]
  • 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.
    • molDyn

      public MolecularDynamics molDyn
  • Constructor Details

    • Dynamics

      public Dynamics()
      Dynamics Constructor.
    • Dynamics

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

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

    • getMolecularDynamics

      public MolecularDynamics getMolecularDynamics()
    • getPotentialObject

      public Potential getPotentialObject()
    • run

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

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