# Copyright 2026 Emile de Bruyn # SPDX-License-Identifier: Apache-2.0 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)