"Ralf W. Grosse-Kunstleve" <rwgk@yahoo.com> writes:
This makes it practical to accumulate the knowledge that is required to selectively skip brute force number crunching work.
I can't really imagine how you do that selective skipping nor how Python helps you get there. It all sounds very much like black magic over here.
It is very real. I feel a bit awkward bothering you with this, but to backup my point, look for "Automatic termination" near the bottom of p. 1970 of:
http://cci.lbl.gov/publications/download/ba5048_reprint.pdf
I realize this is not easy to grasp for non-crystallographers.
Oh, I find it perfectly easy to grasp, at least in a general sense. Your're using an iterative method and you want to know when your solution is "good enough". You've implemented a heuristic for deciding. Right? What I don't understand in this is why the use of Python makes a crucial difference in this heuristic. -- Dave Abrahams Boost Consulting http://www.boost-consulting.com