Package ffx.potential.commands.test

Class LambdaGradient

java.lang.Object
ffx.utilities.FFXCommand
ffx.potential.cli.PotentialCommand
ffx.potential.commands.test.LambdaGradient
public class LambdaGradient extends PotentialCommand
The LambdaGradient script tests numeric gradients w.r.t. lambda against numeric, finite-difference gradients
Usage:
ffxc test.LambdaGradient [options] <filename> [file2...]

  • Field Details

    • ndEdLFailures

      public int ndEdLFailures

    • ndEdXFailures

      public int ndEdXFailures

    • nd2EdL2Failures

      public int nd2EdL2Failures

    • ndEdXdLFailures

      public int ndEdXdLFailures

    • e0

      public double e0

    • e1

      public double e1

  • Constructor Details

    • LambdaGradient

      public LambdaGradient()
      LambdaGradient Constructor

    • LambdaGradient

      public LambdaGradient(FFXBinding binding)
      LambdaGradient Constructor
      Parameters:
      binding - Binding to use.

    • LambdaGradient

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

  • Method Details

    • run

      public LambdaGradient run()
      Script run method.
      Overrides:
      run in class FFXCommand
      Returns:
      The current FFXCommand.

    • 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.