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
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