Class MinimizeCrystals


public class MinimizeCrystals extends AlgorithmsCommand
The MinimizeCrystals script uses a limited-memory BFGS algorithm to minimize the energy of a crystal, including both coordinates and unit cell parameters.
Usage:
ffxc MinimizeCrystals [options] <filename>
  • Constructor Details

    • MinimizeCrystals

      public MinimizeCrystals()
      CrystalMin Constructor.
    • MinimizeCrystals

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

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

    • run

      public MinimizeCrystals 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.