Package ffx.algorithms.cli

Class MinimizeOptions

java.lang.Object
ffx.algorithms.cli.MinimizeOptions
public class MinimizeOptions extends Object
Represents command line options for scripts that involve local energy minimization.
Since:
1.0
Author:
Michael J. Schnieders, Jacob M. Litman

  • Constructor Details

    • MinimizeOptions

      public MinimizeOptions()

  • Method Details

    • getEps

      public double getEps()
      Convergence criteria.
      Returns:
      a double.

    • setEps

      public void setEps(double eps)

    • getNBFGS

      public int getNBFGS()
      The number of corrections used in the BFGS update.
      Returns:
      an int.

    • setNBFGS

      public void setNBFGS(int nbfgs)

    • getIterations

      public int getIterations()
      Number of minimization steps.
      Returns:
      The number of minimization steps.

    • setIterations

      public void setIterations(int iterations)