[k-chrispens]

Simplifies tests, so that it's easier to parse later down the line if we end up with issues here.

Summary by CodeRabbit

• Tests
  • Improved coverage of atom matching across reordered chains and differently ordered atoms.
  • Added checks that copied coordinates match expected values while non-common atoms retain their template coordinates.

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• Run ID: 4dffd24a-2893-4b32-92cf-3d58113badc6

Commits

Reviewing files that changed from the base of the PR and between 45b39c4 and 50b08ec.

Files selected for processing: 2

• tests/utils/test_atom_array_utils.py
• tests/utils/test_atom_reconciler.py

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Walkthrough

The PR updates atom-array utility tests to verify chain correspondence after reordering. It also changes atom-reconciler test data and assertions to check atom-name matching and the resulting model-coordinate tensor.

Changes: Atom correspondence tests

Layer / File(s)	Summary
Chain correspondence after reordering tests/utils/test_atom_array_utils.py	Tests compare chain IDs separately for chains A and B. The normalized common-atom test also checks that returned indices map to matching chain IDs in the original arrays.
Atom-name pairing in reconciler tests tests/utils/test_atom_reconciler.py	The fixture changes atom order to expose positional cross-matching. The copy test checks the expected coordinates for matched atoms and the template values for unmatched model positions.

Priority: Low

Estimated code review effort: 2 (Simple) | ~10 minutes

Change: Other

Possibly related PRs

• prism-science/sampleworks#507: Updates chain and residue identifiers used by atom matching, which relates to these tests of chain correspondence and atom pairing.

Suggested reviewers: marcuscollins

Merge Risk: Minimal · up to 50b08

The updated tests pin the intended atom correspondence, with no identified issue that should delay merging.

Pre-merge checks: 5

Check name	Status	Explanation
Description Check		Check skipped - CodeRabbit’s high-level summary is enabled.
Title check		The title clearly and concisely describes the main change: making chain and atom pairing explicit in atom reconciliation tests.
Docstring Coverage		Docstring coverage is 88.89% which is sufficient. The required threshold is 80.00%. Docstring coverage is scoped to functions touched by this diff. Analyzed 9 functions across 2 files.
Linked Issues check		Check skipped because no linked issues were found for this pull request.
Out of Scope Changes check		Check skipped because no linked issues were found for this pull request.

Finishing Touches

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