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