On 8/12/10 10:43 AM, Pavel Afonine wrote:
1. I would like to find the optimized weighting factors in the log file but cannot. Instead I find the following (pasted below).
I'm wondering why you are trying to find them? It is such a technical thing that changes from macro-cycle to macro-cycle...
Pavel, Having the optimized weight printed would be mildly handy. First, the weight is probably not changing wildly between cycle to cycle, so an approximately working wxc_scale can be gotten. Then, this number can be used for quicker test runs with optimize_wxc=false, and you would not worry that your weights are hugely non-optimal for your quick runs. Second, I recently realized that in the auto mode for optimize_wxc, my first cycle was not optimizing wxc, and I was getting huge jumps in geometry and R factors in the first cycle. If there was an obvious table showing wxc/wxu per cycle, it would take me shorter to realize what was going on. This first-cycle problem was serious, since it was breaking up all the sensible geometry that I spent days building in a low-resolution, large structure, which wasn't getting fixed in subsequent cycles (Obviously, setting optimize_wxc to every_cycle mode would have prevented this problem, but I bet you that most users aren't aware of such an option. You can also get the optimized wxc_scale by a simple multiplication if you dig into the log file, but that should not be necessary). My refinement work is not linear; I don't go from Refine_1 to _2 to _3. A lot of the time, I will have 3a, 3b, 3c, etc. quick test runs to see how I should proceed next. "Quick" is the operative word here, and a roundabout good wxc_scale value is valuable there. Best, Engin