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



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