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