Package ffx.algorithms.optimize.manybody

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 Summary

Constructors

Constructor	Description
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.

Method Summary

Modifier and Type	Method	Description
void	move()	Performs the move associated with this MCMove.
void	revertMove()	Reverts the last applied move() call.
String	toString()

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

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