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.