Add test for raised exception text in DSSP

MDAnalysis · Jul 24, 2024 · ba4cb02 · ba4cb02
1 parent 46ec401
commit ba4cb02
Show file tree

Hide file tree

Showing 2 changed files with 12 additions and 0 deletions.
diff --git a/testsuite/MDAnalysisTests/analysis/test_dssp.py b/testsuite/MDAnalysisTests/analysis/test_dssp.py
@@ -66,3 +66,15 @@ def test_trajectory_with_uneven_number_of_atoms_fails(pdb_filename):
     u = mda.Universe(pdb_filename)
     with pytest.raises(ValueError):
         DSSP(u, guess_hydrogens=True).run()
+
+
+@pytest.mark.parametrize(
+    "pdb_filename", glob.glob(f"{DSSP_FOLDER}/wrong_hydrogens.pdb.gz")
+)
+def test_exception_raises_with_atom_index(pdb_filename):
+    u = mda.Universe(pdb_filename)
+    with pytest.raises(
+        ValueError,
+        match="Residue <Residue SER, 298> contains*",
+    ):
+        DSSP(u, guess_hydrogens=False).run()
diff --git a/testsuite/MDAnalysisTests/data/dssp/wrong_hydrogens.pdb.gz b/testsuite/MDAnalysisTests/data/dssp/wrong_hydrogens.pdb.gz