Package ffx.algorithms.mc

Class CoordShakeMove

java.lang.Object
ffx.algorithms.mc.CoordShakeMove
All Implemented Interfaces:
MCMove
public class CoordShakeMove extends Object implements MCMove
The CoordShakeMove class implements a simplistic atomic coordinate shake. At present, simply adds a random number from a normal distribution to each Cartesian coordinate; in the future, will use a move in polar coordinates.
Since:
1.0
Author:
Michael J. Schnieders, Jacob M. Litman

  • Constructor Details

    • CoordShakeMove

      public CoordShakeMove(MolecularAssembly assembly)
      Constructor for CoordShakeMove.
      Parameters:
      assembly - a MolecularAssembly object.

    • CoordShakeMove

      public CoordShakeMove(Atom[] atoms)
      Constructor for CoordShakeMove.
      Parameters:
      atoms - an array of Atom objects.

  • Method Details

    • move

      public void move()
      Performs the move associated with this MCMove.
      Specified by:
      move in interface MCMove

    • revertMove

      public void revertMove()
      Reverts the last applied move() call. Returns the same energy change as described above (with the same sign).
      Specified by:
      revertMove in interface MCMove

    • setAtoms

      public void setAtoms(Atom[] atoms)
      Setter for the field atoms.
      Parameters:
      atoms - an array of Atom objects.

    • setSigma

      public void setSigma(double sigma)
      Setter for the field sigma.
      Parameters:
      sigma - a double.

    • toString

      public String toString()
      Overrides:
      toString in class Object