Re: [IMP-users] restraint based on pre-calculated scores

[Ben Webb <>]

On 10/27/15 12:33 PM, Jan Kosinski wrote:
> I have a custom MonteCarlo mover that randomly samples positions of a
> rigid body from predefined list of transformations. Each transformation
> corresponds to some position, and for each position I have precalculated
> a score. Now I would like to have a restraint that scores the positions
> generated by the mover according to these precalculated scores. The
> restraint would have to find out which transformation was used for the
> move, get the index of the transformation in the list and then get the
> score. Would you have a suggestion how to implement this? I can store
> the current index in the mover object but then I don't know how to
> access the movers from the restraint object.

The simplest way to do it would be to have your custom restraint 
constructor take a pointer to your custom mover, and then store it in a 
PointerMember<CustomMover> member within CustomRestraint.

See also the IMP::domino module which has lots of functionality for 
discrete sampling.

	Ben
--
                      https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle