dagewa
commented
2 years ago Task list:
- [x] TIFF reader for the glycine example frames (https://github.com/cctbx/dxtbx/issues/376)
- [x] Test summation integrated intensity of a reflection really does match the sum over pixel values for a zero background case (can use simtbx)
- [x] Rotate DIALS result to PETS2 coordinate frame
- [x] output
_dyn.cif_petsformat (can use gemmi for general CIF-format output) - [ ] Correctly-determined individual sigmas are much more important here, as we can't do reflection merging and hence can't do the usual error inflation. PETS2 uses the cascade + pixel noise error model. Need to add this to DIALS.
Jana2020 is able to do dynamic diffraction structure refinement for small molecule 3DED datasets, improving R-factors and allowing routine absolute structure determination. It requires complete information about the diffraction geometry at each frame of data collection, which is supplied by PETS2.
It would be useful to allow PETS2-like output from DIALS integration results, allowing dynamic diffraction refinement in Jana2020 starting from DIALS processing. The requirements can be logged in this issue. I will work with @ronandrevon on this.