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Add support for space group information when reading and writing pdb files #707

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Added get_space_group() and set_space_group() methods as discussed in #689 to support space group and Z value reading/writing for (deprecated) PDB files.

@alex-sbaq alex-sbaq marked this pull request as ready for review November 27, 2024 13:42
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@padix-key padix-key left a comment

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Hi, thanks for implementing this functionality! Could you add a test as well to tests/structure/io/test_pdb.py? I think something analogous to test_conversion() would work well here: Setting and subsequent retrieving of the space group should return the original space group.

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codspeed-hq bot commented Nov 29, 2024

CodSpeed Performance Report

Merging #707 will not alter performance

Comparing alex-sbaq:pdb_space_group (37cfb46) with main (2765f4b)

Summary

✅ 47 untouched benchmarks

@alex-sbaq alex-sbaq requested a review from padix-key December 5, 2024 18:14
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Thanks for the update! I will give the PR a final review on the weekend.

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Thanks for adding the test. I have some minor requests for it, but otherwise, everything looks good!

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alex-sbaq and others added 2 commits December 20, 2024 09:10
Code conciseness updates

Co-authored-by: Patrick Kunzmann <[email protected]>
@alex-sbaq alex-sbaq requested a review from padix-key December 20, 2024 17:06
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Thanks for the feedback, @padix-key! I've made the changes to the test - let me know if anything is missing.

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2 participants