fix(log): pass and log altloc_occ dict rather than float to get base map

[DorisMai]

Address issue #160

Summary by CodeRabbit

• Refactor

  • Occupancy handling in grid-search evaluation updated to use explicit A/B occupancy mapping; logging updated to reflect the new mapping.

• Tests

  • Added tests covering base-map path resolution for varied occupancy scenarios: existing/missing maps, zero-occupancy pruning, all-zero and over-sum occupancies triggering warnings.

[coderabbitai]

📝 Walkthrough

Walkthrough

Updates to base map path resolution in the grid-search script to pass altloc occupancies as a dict (A and B=1.0-A) and logging to match; tests extended to exercise ProteinConfig.get_base_map_path_for_occupancy with multiple occupancy scenarios and edge-case warnings.

Changes

Cohort / File(s)	Summary
Grid search script scripts/eval/rscc_grid_search_script.py	Constructs an altloc_occ dict { "A": occ, "B": 1.0 - occ }, passes it to get_base_map_path_for_occupancy, and updates logging to show the mapping instead of a scalar occupancy.
Tests for ProteinConfig tests/eval/test_eval_dataclasses.py	Adds ProteinConfig imports, a protein_config pytest fixture, and new tests covering get_base_map_path_for_occupancy behavior for existing files, missing files, zero occupancies, and occupancies summing >1 with warnings.

Estimated code review effort

🎯 2 (Simple) | ⏱️ ~10 minutes

Possibly related PRs

• fix issue 17 #115 — Switches callers to pass altloc_occupancies dict and updates get_base_map_path_for_occupancy API.

Suggested reviewers

• marcuscollins

Poem

🐰 In files where occupancies play,
A maps the lead, B steps away,
One minus the other, tidy and neat,
Tests hop in to keep paths complete. 🥕✨

🚥 Pre-merge checks | ✅ 2 | ❌ 1

❌ Failed checks (1 warning)

Check name	Status	Explanation	Resolution
Docstring Coverage	⚠️ Warning	Docstring coverage is 50.00% which is insufficient. The required threshold is 80.00%.	Write docstrings for the functions missing them to satisfy the coverage threshold.

✅ Passed checks (2 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title accurately describes the main change: passing and logging an altloc_occ dictionary instead of a float to the base map path function.

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✨ Finishing Touches

• 📝 Generate docstrings (stacked PR)
• 📝 Generate docstrings (commit on current branch)

🧪 Generate unit tests (beta)

• Create PR with unit tests
• Post copyable unit tests in a comment
• Commit unit tests in branch dm/issue-160

📝 Coding Plan

• Generate coding plan for human review comments

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[marcuscollins]

Does this call actually work? (I'm just on a phone on the way to SFO so can't check rn) But I thought this method just took a float, not a dictionary?

[DorisMai]

I believe Karson has changed the related utils function to handle dict now. I can add a few tests.

[coderabbitai]

Actionable comments posted: 1

🤖 Prompt for all review comments with AI agents

Verify each finding against the current code and only fix it if needed.

Inline comments:
In `@tests/eval/test_eval_dataclasses.py`:
- Around line 136-174: The new fixture protein_config and the test methods in
class TestProteinConfigGetBaseMapPath (e.g., test_returns_path_when_file_exists,
test_returns_none_when_file_missing, test_zero_occ_altloc_dropped_from_filename,
test_all_zero_occupancies_returns_none_with_warning,
test_sum_exceeds_one_returns_none_with_warning) lack NumPy-style docstrings; add
concise NumPy-style docstrings to the protein_config fixture and each test
method describing purpose, parameters (if any), and return behavior (for the
fixture) following the repo's docstring pattern so linting passes.

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ℹ️ Review info

⚙️ Run configuration

Configuration used: defaults

Review profile: CHILL

Plan: Pro

Run ID: 7dea3e41-203c-45da-ab4c-31d7c1b11f81

📥 Commits

Reviewing files that changed from the base of the PR and between db95a66 and 43c920f.

📒 Files selected for processing (1)

• tests/eval/test_eval_dataclasses.py

[marcuscollins]

Thanks for the extra tests! LGTM.

[marcuscollins]

Currently ignoring failing test in protenix-dev. This test passes when running locally.