fine with me. that should save others from being trapped. btw: the is_optimized flag eventually did what i expected from the is_active flag.
frido
Daniel Russel wrote: > So does anyone thin that getting rid of the Is_active check entirely > in Restraint/Model and replacing it will asserts in particle is a bad > idea? > > > On Feb 11, 2008, at 8:47 PM, Friedrich Foerster wrote: > > >> Ben Webb wrote: >> >>> Friedrich Foerster wrote: >>> >>> >>>> i tried to deactivate particles and optimize only selected parts >>>> of a >>>> model. when using the em restraint i observed an oddity: >>>> restraints are >>>> not evaluated, if ONE particle in the set is not active. i do not >>>> think >>>> this is a sensible thing, for example my em restraint was not >>>> evaluated >>>> at all... >>>> i attached a patch where a restraint is omitted only if ALL >>>> particles >>>> are inactive. >>>> if you agree that it makes more sense, please commit it to imp. >>>> >>>> >>> I don't think it makes sense to change this in the Restraint base >>> class, >>> since that's a dangerous 'default' behavior. Turning off a >>> particle in >>> IMP effectively deletes it, so it shouldn't interact any more with >>> any >>> other particle. You could change this method just for your EM >>> restraint, >>> but then you'd also have to check inside the restraint whether each >>> particle is active at evaluation time. >>> >>> >> the problem goes beyond the EM restraint: the ExcludedVolume restraint >> is also not evaluated if only one particle is switched off. if the >> particle switch does evil things, probably it should deleted anyway. i >> am happy to use set_is_optimized instead - but as it stands now, the >> switch remains a trap the next person is bound to fall into. >> >>> If you just don't want these particles to move, you can call the >>> set_is_optimized method on these particles' x, y and z coordinates. >>> >>> Ben >>> >>> >> -- >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> % Friedrich Foerster % >> % Andrej Sali Lab % >> % University of California at San Francisco % >> % MC 2552 % >> % Byers Hall Room 501 % >> % 1700 4th Street % >> % San Francisco, CA 94158-2330, USA % >> % % >> % phone: +1 (415) 514-4258 % >> % fax: +1 (415) 514-4231 % >> % % >> % www.salilab.org/~frido % >> % % >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> _______________________________________________ >> IMP-dev mailing list >> IMP-dev@salilab.org >> https://salilab.org/mailman/listinfo/imp-dev >> > > _______________________________________________ > IMP-dev mailing list > IMP-dev@salilab.org > https://salilab.org/mailman/listinfo/imp-dev >