[phenixbb] fixing weights

Morten Groftehauge mortengroftehauge.work at gmail.com
Wed Jun 20 14:46:59 PDT 2012


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.

It matters not to me since I need the optimize option at this point.

Cheers,
Morten

On 20 June 2012 21:42, Pavel Afonine <pafonine at lbl.gov> wrote:

>  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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>
>


-- 
Morten K Grøftehauge, PhD
Pohl Group
Durham University
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