[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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