Fix missing fstring on error message (#4638)

* Fix missing fstring on error message * Add test for raised exception text in DSSP
MDAnalysis · Jul 25, 2024 · 7302719 · 7302719
1 parent 780f958
commit 7302719
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Showing 3 changed files with 13 additions and 1 deletion.
diff --git a/package/MDAnalysis/analysis/dssp/dssp.py b/package/MDAnalysis/analysis/dssp/dssp.py
@@ -319,7 +319,7 @@ def __init__(
                 ):
                     raise ValueError(
                         (
-                            "Residue {calpha.residue} contains wrong number of hydrogens: "
+                            f"Residue {calpha.residue} contains wrong number of hydrogens: "
                             "exactly 1 hydrogen is expected for non-PRO residues, and "
                             "zero hydrogens for PRO residues."
                         )

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