Look at sample centring information in bulk movement in detector position in refinement from i19.screen

xia2 / screen19

Screening program for small-molecule single-crystal X-ray diffraction data

https://pypi.org/project/screen19/

BSD 3-Clause "New" or "Revised" License

2 stars 3 forks source link

Open graeme-winter opened 6 years ago

graeme-winter commented 6 years ago

i.e. refine with scan varying orientation, residual variation (bulk) indicates sample alignment imperfections.

benjaminhwilliams commented 4 years ago

@graeme-winter Bump.

graeme-winter commented 4 years ago

Grey-Area process-i03-ins-metrology :) $ dials_research.recentre refined.refl refined.expt
Move by 2.22 µm at -118.6

Thanks @benjaminhwilliams for the numpy FFT ptrs

Need to do some proper testing for this now & also cope with the case where we have e.g. 180° of data