lDDT: make matching residue names in model/target optional (on by default)

modules/mol/alg/pymod/lddt.py

@@ -307,7 +307,7 @@ class lDDTScorer:
              local_lddt_prop=None, local_contact_prop=None,
              chain_mapping=None, no_interchain=False,
              penalize_extra_chains=False, residue_mapping=None,
-             return_dist_test=False):
+             return_dist_test=False, check_resnames=True):
         """Computes lDDT of *model* - globally and per-residue
 
         :param model: Model to be scored
@@ -373,7 +373,10 @@ class lDDTScorer:
                                  Fifth: numpy matrix of shape 
                                  (len(scored_residues), len(thresholds))
                                  specifying how many for each threshold are
-                                 conserved. 
+                                 conserved.
+        :param check_resnames: On by default. Enforces residue name matches
+                               between mapped model and target residues.
+        :type check_resnames: :class:`bool`
         :returns: global and per-residue lDDT scores as a tuple -
                   first element is global lDDT score and second element
                   a list of per-residue scores with length len(*model*.residues)
@@ -437,7 +440,7 @@ class lDDTScorer:
                 if res_mapper_key not in self.res_mapper:
                     continue
                 r_idx = self.res_mapper[res_mapper_key]
-                if r.name != self.compound_names[r_idx]:
+                if check_resnames and r.name != self.compound_names[r_idx]:
                     raise RuntimeError(
                         f"Residue name mismatch for {r}, "
                         f" expect {self.compound_names[r_idx]}"

modules/mol/alg/tests/test_lddt.py

@@ -172,6 +172,23 @@ class TestlDDT(unittest.TestCase):
         for a,b in zip(per_res_scores_one, per_res_scores_three):
             self.assertAlmostEqual(a, b, places=5)
 
+    def test_resname_match(self):
+        model = _LoadFile("7SGN_C_model.pdb")
+        target = _LoadFile("7SGN_C_target.pdb")
+
+        # introduce name mismatch
+        ed = model.handle.EditXCS()
+        ed.RenameResidue(model.residues[42], "asdf")
+
+        # do scoring and select aname=CA
+        scorer = lDDTScorer(target.Select("aname=CA"),
+                            conop.GetDefaultLib())
+
+        with self.assertRaises(RuntimeError):
+            scorer.lDDT(model)
+
+        scorer.lDDT(model, check_resnames=False)
+
 if __name__ == "__main__":
     from ost import testutils
     if testutils.SetDefaultCompoundLib():