Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add Nonius Kappa CCD format module #741

Merged
merged 5 commits into from
Aug 16, 2024
Merged

Conversation

jamesrhester
Copy link

This pull request adds support for Nonius Kappa CCD diffractometers, which are still actively used in a number of labs.

It has been tested against:

  1. Fampridine phase 1 raw dataset
  2. Na2WO4.2H2O dataset

These datasets are from different labs, and consist of multiple scans with different settings for kappa, so they are able to diagnose errors in goniometer geometry. In both cases DIALS successfully indexed around 90% of spots and refined a good crystal unit cell using data from all scans. Merging looked OK.

I have chosen to include polarisation for a single-bounce imperfect monochromator. I suspect addition of phosphor thickness and absorption would improve the merge results but I don't have access to this information.

Copy link

codecov bot commented Jul 4, 2024

Codecov Report

Attention: Patch coverage is 21.73913% with 108 lines in your changes missing coverage. Please review.

Project coverage is 41.59%. Comparing base (e8c2c92) to head (f6e0271).
Report is 9 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #741      +/-   ##
==========================================
- Coverage   41.76%   41.59%   -0.17%     
==========================================
  Files         188      189       +1     
  Lines       16877    17015     +138     
  Branches     3233     3264      +31     
==========================================
+ Hits         7048     7078      +30     
- Misses       9179     9283     +104     
- Partials      650      654       +4     

Copy link

@phyy-nx phyy-nx left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Looks good to me.

A stretch goal could be to add one of these zenodo links to dials.data and a test to dxtbx/tests/format that uses it, but I don't think that's a blocker to this.

@ndevenish ndevenish merged commit 6c83b6e into cctbx:main Aug 16, 2024
12 of 13 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

4 participants