Class RotamerMatrixMove

java.lang.Object
ffx.algorithms.optimize.manybody.RotamerMatrixMove
All Implemented Interfaces:
MCMove

public class RotamerMatrixMove extends Object implements MCMove
This implements single-rotamer changes in the framework of the rotamer energy matrices.
  • Constructor Details

    • RotamerMatrixMove

      public RotamerMatrixMove(boolean useAllElims, int[] rotamers, Residue[] residues, RotamerOptimization rotamerOptimization, EliminatedRotamers eliminatedRotamers, boolean monteCarloTesting)
      Constructs the RotamerMatrixMove set; at present, a new object must be made if rotamers or residues are changed outside the scope of this class.
      Parameters:
      useAllElims - Use eliminated pair/triple info.
      rotamers - Initial rotamer set.
      residues - Array of residues.
      rotamerOptimization - RotamerOptimization instance.
      eliminatedRotamers - Eliminated rotamers instance.
      monteCarloTesting - True for MC testing.
  • Method Details

    • move

      public void move()
      Description copied from interface: MCMove
      Performs the move associated with this MCMove.
      Specified by:
      move in interface MCMove
    • revertMove

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

      public String toString()
      Overrides:
      toString in class Object