Add loader aggregation and metadata smoke tests

Author: lmorency

python/tests/test_results_loader_models.py

@@ -0,0 +1,91 @@
+from pathlib import Path
+
+from flexaidds.results import load_results
+
+
+def _write_pdb(path: Path, remarks: list[str]) -> None:
+    lines = [f"REMARK {line}\n" for line in remarks]
+    lines.extend(
+        [
+            "ATOM      1  C   LIG A   1       0.000   0.000   0.000  1.00  0.00           C\n",
+            "END\n",
+        ]
+    )
+    path.parent.mkdir(parents=True, exist_ok=True)
+    path.write_text("".join(lines), encoding="utf-8")
+
+
+def test_load_results_records_top_mode_and_recursive_count(tmp_path: Path) -> None:
+    _write_pdb(
+        tmp_path / "nested" / "binding_mode_1_pose_1.pdb",
+        [
+            "binding_mode = 1",
+            "pose_rank = 1",
+            "CF = -42.5",
+            "free_energy = -41.0",
+            "enthalpy = -40.0",
+            "entropy = 0.0033",
+            "temperature = 300.0",
+        ],
+    )
+    _write_pdb(
+        tmp_path / "nested" / "binding_mode_1_pose_2.pdb",
+        [
+            "binding_mode = 1",
+            "pose_rank = 2",
+            "CF = -39.0",
+            "temperature = 300.0",
+        ],
+    )
+    _write_pdb(
+        tmp_path / "binding_mode_2_pose_1.pdb",
+        [
+            "binding_mode = 2",
+            "pose_rank = 1",
+            "CF = -35.0",
+            "free_energy = -34.2",
+            "temperature = 300.0",
+        ],
+    )
+
+    result = load_results(tmp_path)
+    records = result.to_records()
+
+    assert result.metadata["n_pose_files"] == 3
+    assert result.top_mode().mode_id == 1
+    assert len(records) == 2
+    assert records[0]["mode_id"] == 1
+    assert records[0]["n_poses"] == 2
+    assert records[0]["best_cf"] == -42.5
+    assert records[0]["best_pose_path"].endswith("binding_mode_1_pose_1.pdb")
+
+
+def test_load_results_promotes_frequency_metadata_to_mode_level(tmp_path: Path) -> None:
+    _write_pdb(
+        tmp_path / "binding_mode_3_pose_1.pdb",
+        [
+            "binding_mode = 3",
+            "pose_rank = 1",
+            "CF = -20.0",
+            "frequency = 7",
+            "temperature = 298.15",
+        ],
+    )
+    _write_pdb(
+        tmp_path / "binding_mode_3_pose_2.pdb",
+        [
+            "binding_mode = 3",
+            "pose_rank = 2",
+            "CF = -18.0",
+            "frequency = 7",
+            "temperature = 298.15",
+        ],
+    )
+
+    result = load_results(tmp_path)
+    mode = result.binding_modes[0]
+
+    assert mode.mode_id == 3
+    assert mode.n_poses == 2
+    assert mode.frequency == 7
+    assert mode.metadata["frequency"] == 7