[phenixbb] fixing weights
Pavel Afonine
pafonine at lbl.gov
Wed Jun 20 13:42:27 PDT 2012
Hi Morten,
that might be a glitch... Though as long as you can define fix_xxx
weights you can take these constants into account anyway!
So, yes, I see it as a "cosmetic" problem, but I don't think it matters
too much in reality.
Pavel
On 6/20/12 5:36 AM, Morten Groftehauge wrote:
> Hi all,
>
> I tried specifying wxc, wxu, wxu_scale and wxc_scale as you can see
> from the log file:
> target_weights {
> wxc_scale = 0.50001
> wxu_scale = 0.49999
> fix_wxc = 6
> fix_wxu = 0.35
> }
> but the refinement proceeds with the default values for _scale:
> ========================== Target weights: x-ray data
> =========================
>
> |-----------------------------------------------------------------------------|
> | XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc
> |
> | wxc = 6.000000 wxc_scale = 1.000 wc = 1.000
> |
> | angle between x-ray and geometry gradient vectors: None (deg)
> |
> |
> |
> | ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp * wu
> |
> | wxu = 0.350000 wxu_scale = 0.500 wu = 1.000
> |
> | angle between Xray and ADP gradient vectors: None (deg)
> |
> |-----------------------------------------------------------------------------|
>
> I am running dev-1082, used the GUI for phenix.refine.
>
> Cheers,
> Morten
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