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DIALS core meeting 2022-07-07

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00 NKS detector refinement

Discussion of refinement of detector at two distances with one rigid body model for detector. Want to keep one rigid body model of the detector hierarchy at two bulk positions. Discussion with DGW re: refinement parameterisation.

NKS has data packed up ready for sharing with 10,000 shots.

Observation: a mechanism to compare the relative orientation of panels between two detector models would be useful e.g. with respect to level-0 detector frame.

DGW: you need to set an id to the constraints to set up which experiments are constrained - you need a list of id’s - DGW to correct notes… also discussion of parameterisation, meaning of dist, shift1, … etc.

NKS to share subset of data for this.

Turns out Dan is using this to adjust the beam centre based on pseudo powder pattern peak widths, so iterating through the reflection list a lot of times -> caches make this better. Need to do this to get a good enough input to allow indexing. Actions -


Dropping Data Blocks




Discussion of whether we could still support Python 3.7. Why can’t CCP4 and PHENIX move to supported versions of Python? PHENIX has a dependency on a package which does not support anything later. Reasoning in CCP4 is very similar, to do with interaction between coot and i2, but there are a list of other reasons. CCDC mogul package is what is holding up PHENIX.

Support is a big commitment.

ASB: saw some dxtbx changes which removed 3.7 compatibility -> give up with this exercise.

For future reference: as of today DIALS 3.8 up to .7 patch release -> for more details. Not sure why version .5 AWOL, 6, 7 are draft?

ASB: would like to discuss dials.background and noisy pixels -> park on agenda for next meeting. TL;DR - noisy pixels at EU-XFEL, wanted to compare and contrast with find bad pixel code. Confusion: Aaron meant dials.find_bad_pixels. MPI enabling, much lower thresholding. Think already uses future parallels? Adjusting threshold could be useful too.

Next meeting

Thursday, July 21st, 4pm (BST), 8am (PDT)