[phenixbb] fixing weights

Nathaniel Echols nechols at lbl.gov
Wed Jun 20 15:07:53 PDT 2012

On Wed, Jun 20, 2012 at 2:46 PM, Morten Groftehauge
<mortengroftehauge.work at gmail.com> wrote:
> Well, I agreed but then I realised that when since it is being stated in the
> beginning of the log file that it is using the xxx_scale values (even though
> it's not) it might confuse some people even more than it confused me. In
> addition the fix_xxx default values aren't in the GUI so you have to start
> guessing from a blank.

There aren't static default values for wxc and wxu - they're
calculated automatically by comparing the gradients for the X-ray and
restraint terms.  (I forget the exact reference for this.)
Empirically the weights tend to fall within a well-defined range, but
the values are variable, which is why we recommend using the (slower)
weight optimization rather than setting them manually (which can
involve a lot of trial and error).


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