Package ffx.algorithms.cli

Class RandomUnitCellOptions

java.lang.Object
ffx.algorithms.cli.RandomUnitCellOptions
public class RandomUnitCellOptions extends Object
Represents command line options for scripts that create randomized unit cells.
Since:
1.0
Author:
Michael J. Schnieders, Jacob M. Litman

  • Constructor Details

    • RandomUnitCellOptions

      public RandomUnitCellOptions()

  • Method Details

    • randomize

      public void randomize(MolecularAssembly assembly)
      Randomize the unit cell for a MolecularAssembly.
      Parameters:
      assembly - a MolecularAssembly object.

    • getRandomSymOp

      public double getRandomSymOp()
      A random SymOp with translation range -X/2 .. X/2 (0 for random placement in the unit cell, negative for no SymOp).
      Returns:
      Returns the random SymOp translation.

    • setRandomSymOp

      public void setRandomSymOp(double randomSymOp)

    • getRandomUnitCell

      public double getRandomUnitCell()
      Random unit cell parameters will be used achieve the specified density (g/cc) (no default density).
      Returns:
      Returns the density target for the random unit parameters.

    • setRandomUnitCell

      public void setRandomUnitCell(double randomUnitCell)