| |
| |
|
|
| from types import SimpleNamespace |
|
|
| import pandas as pd |
| import pytest |
|
|
| from motifbench_prosite.structure_analysis import RMSDAnalysisConfig, compute_motif_stats |
| from motifbench_prosite.unified_export import run_unified_export |
| from motifbench_prosite import pdb_io |
| from test_structure_analysis import _FakeFsCfg, _FakeFsRunner, _make_dummy_dataset |
|
|
|
|
| def test_empty_foldseek_clusters_fail(tmp_path): |
| with pytest.raises(ValueError, match="no clusters"): |
| compute_motif_stats( |
| _make_dummy_dataset(), |
| RMSDAnalysisConfig(min_instances=1, rmsd_threshold=5, cluster_threshold=5), |
| max_workers=1, foldseek_runner=_FakeFsRunner([]), |
| foldseek_cfg=_FakeFsCfg(), tmpdir=tmp_path, |
| ) |
|
|
|
|
| def test_foldseek_conservation_does_not_fall_back_to_rmsd(tmp_path): |
| cfg = SimpleNamespace( |
| output_root=tmp_path, |
| structure_analysis=SimpleNamespace(foldseek_conservation=True), |
| ) |
| stats = pd.DataFrame([{"motif_entry": "E1", "median_pairwise_rmsd": 1.0}]) |
| with pytest.raises(RuntimeError, match="no cluster statistics"): |
| run_unified_export(cfg, pd.DataFrame([{"entry": "E1"}]), _make_dummy_dataset(), stats) |
|
|
|
|
| def test_failed_downloads_are_not_silently_ignored(tmp_path, monkeypatch): |
| monkeypatch.setattr(pdb_io, "_download_worker", lambda payload: ("ABCD", False, False, True)) |
| with pytest.raises(RuntimeError, match="ABCD"): |
| pdb_io.download_pdbs(["ABCD"], tmp_path, max_workers=1, use_processes=False) |
|
|
