Package ffx.potential.commands

Class Energy

java.lang.Object
ffx.utilities.FFXCommand
ffx.potential.cli.PotentialCommand
ffx.potential.commands.Energy
public class Energy extends PotentialCommand
The Energy script evaluates the energy of a system.
Usage:
ffxc Energy <filename>

  • Field Details

    • energy

      public double energy

    • forceFieldEnergy

      public ForceFieldEnergy forceFieldEnergy

  • Constructor Details

    • Energy

      public Energy()
      Energy constructor.

    • Energy

      public Energy(FFXContext ffxContext)
      Energy constructor.
      Parameters:
      ffxContext - The FFXContext to use.

  • Method Details

    • run

      public Energy run()
      Execute the script.
      Overrides:
      run in class FFXCommand
      Returns:
      a FFXCommand object

    • getPotentials

      public List<Potential> getPotentials()
      Description copied from class: PotentialCommand
      Returns a List of all Potential objects associated with this script. Should be written to tolerate nulls, as many tests run help() and exit without instantiating their Potentials.
      Overrides:
      getPotentials in class PotentialCommand
      Returns:
      All Potentials. Sometimes empty, never null.

    • main

      public static void main(String... args)
      This entry point is being used to test GraalVM ahead-of-time compilation.
      Parameters:
      args - Command line arguments.

    • getAtomSelectionOptions

      public AtomSelectionOptions getAtomSelectionOptions()

    • setAtomSelectionOptions

      public void setAtomSelectionOptions(AtomSelectionOptions atomSelectionOptions)