Hi,
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.
Thanks in advance, Jan
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
OK, clear, will do this way! Thanks, Jan
On 28 Oct 2015, at 19:58, Ben Webb ben@salilab.org wrote:
> 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 > -- > ben@salilab.org https://salilab.org/~ben/ > "It is a capital mistake to theorize before one has data." > - Sir Arthur Conan Doyle > _______________________________________________ > IMP-users mailing list > IMP-users@salilab.org > https://salilab.org/mailman/listinfo/imp-users
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Ben Webb -
Jan Kosinski