[phenixbb] Where to find optimized wxc_scale/wxu_scale weighting factors after optimization
eozkan at stanford.edu
Thu Aug 12 12:27:47 PDT 2010
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...
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
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.
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