Re: [IMP-dev] restraint specific derivatives

[Ben Webb <>]

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
--
                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle