Package ffx.algorithms.mc

Class RosenbluthChiAllMove

java.lang.Object

ffx.algorithms.mc.RosenbluthChiAllMove

All Implemented Interfaces:

MCMove

public class RosenbluthChiAllMove
extends Object
implements MCMove

Represents a Boltzmann-drawn spin of all residue torsions for use with RosenbluthCBMC (Configurational-Bias Monte Carlo).

Biases each torsion by drawing a test set from a Boltzmann distribution on torsion energy. Selects from amongst each test set on Boltzmann weight of remaining energy.

Calculates Rosenbluth factors along the way; acceptance criterion = Wn/Wo.

Note: Contains much of the infrastructure necessary to generalize toward full polymer-construction-type CBMC (i.e. changing angles and bonds as well). This implementation leaves bonds/angles fixed and considers only torsion energy as dependent (Ubond in Frenkel/Smit 13.2).

Author:

Stephen D. LuCore

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static enum	RosenbluthChiAllMove.MODE	Mode of the RosenbluthChiAllMove instance.

Method Summary

Modifier and Type	Method	Description
RosenbluthChiAllMove.MODE	getMode()	Getter for the field mode.
double	getWn()	getWn.
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

Method Details

getMode

public RosenbluthChiAllMove.MODE getMode()

Getter for the field mode.

Returns:

a RosenbluthChiAllMove.MODE object.

getWn

public double getWn()

getWn.

Returns:

a double.

move

public void move()

Performs the move associated with this MCMove.

Performs the move associated with this MCMove. Also updates chi values in associated Torsion objects.

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).

Reverts the last applied move() call.

Specified by:

revertMove in interface MCMove

toString

public String toString()

Overrides:

toString in class Object