Friedrich Foerster wrote: > i spread imp throughout the world. even in exotic bavaria imp is > functional now. > here, i am trying ever more challenging things: i am using restraints > from different sources and want to weight these terms differently. for > that purpose, i want to employ a common strategy in x-ray: the different > restraints are weighted according to the inverse magnitude of the > corresponding derivatives. > Do you know a way how to get the derivatives of a particle with respect > to a specific restraint set in IMP. Particle.get_derivative uses the > full scoring function as i understand it...
It's not something that's immediately possible, as I see it, in IMP currently. But I suppose you could go through every *other* restraint and call set_is_active(false). Otherwise, if what you want to do is precisely that - weight the restraints by the derivatives - then perhaps we could add extra functionality to the DerivativeAccumulator to allow for that.
Ben