25 Jun
2011
25 Jun
'11
11:46 a.m.
On 6/24/11 12:29 PM, Daniel Russel wrote: > We have been discussing ideas for accelerating the evaluation of > certain restraints, particularly excluded volume and > connectivity-based ones, by taking advantage of the fact that you > often don't care how bad things are once they are sufficiently bad. > To be more concrete, the idea is to add a function > Model::evaluate_if_ok(Restraints, Weights)
Sounds reasonable to me. Presumably this method would not request derivatives from the restraints though, since I don't know how you'd return derivatives for your "bad" score. That would limit your proposal to optimizers that don't use first derivatives, but I guess that's not such a big deal.
Ben
--
ben@salilab.org http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle