[phenixbb] fixing weights
Morten Groftehauge
mortengroftehauge.work at gmail.com
Wed Jun 20 05:36:53 PDT 2012
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
--
Morten K Grøftehauge, PhD
Pohl Group
Durham University
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