Anyway, it seems like the DerivativeAccumulator is worth having. For now
we can punt on weights and say that the first person who wants them
writes a WeightedRestraintSet class which stores a weight and a set of
restraints and manipulates its restraints.
Ah, this is why it's better not to write emails and just wait to read
yours. ;) I was just about to say something similar.
I was going to write the DerivativeAccumulator code today, since (as
Daniel also points out) it's useful regardless of whether we want
weights (e.g. if we want to sum derivatives as plnp rather than just p).
But if somebody else wants to write it, let me know!
Once that is in place, it's easy to do weights using any of the methods
we've discussed.
Ben
--
http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle