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Support parsing unit cells#778

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padix-key merged 7 commits intobiotite-dev:mainfrom
padix-key:unit-cell
Apr 8, 2025
Merged

Support parsing unit cells#778
padix-key merged 7 commits intobiotite-dev:mainfrom
padix-key:unit-cell

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@padix-key padix-key commented Mar 28, 2025

This PR adds parsing an AtomArray/AtomArrayStack representing an entire unit cell from PDBx files.

  • Added space_group_transforms to get transformations for a given space group
  • Added pdbx.get_unit_cell() to get the unit cell AtomArray/AtomArrayStack from a PDBx file
  • Renamed pdb.get_symmetry_mates() to pdb.get_unit_cell() (kept the old version, but deprecated it)

Resolves #660.

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codspeed-hq bot commented Mar 28, 2025

CodSpeed Performance Report

Merging #778 will not alter performance

Comparing padix-key:unit-cell (35a6af0) with main (5465b75)

Summary

✅ 59 untouched benchmarks

@padix-key padix-key merged commit 9a2f910 into biotite-dev:main Apr 8, 2025
80 of 82 checks passed
@padix-key padix-key deleted the unit-cell branch May 13, 2025 13:29
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From cif to unit cell coordinates

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