test: SCHWED-3120 Update tests

modules/mol/alg/tests/test_qsscoring.py

@@ -9,6 +9,7 @@ except ImportError:
         "Ignoring test_qsscoring.py tests."
   sys.exit(0)
 
+from ost.mol.alg import lDDTSettings
 
 def _LoadFile(file_name):
   """Helper to avoid repeating input path over and over."""
@@ -384,20 +385,24 @@ class TestQSscore(unittest.TestCase):
         qs_scorer.qs_ent_1.ent,
         qs_scorer.qs_ent_2.ent,
         qs_scorer.alignments,
-        qs_scorer.calpha_only)
+        qs_scorer.calpha_only,
+        settings=lDDTSettings(structural_checks=False))
     self.assertAlmostEqual(qs_scorer.global_score, 0.171, 2)
     self.assertAlmostEqual(qs_scorer.best_score, 1.00, 2)
-    self.assertAlmostEqual(lddt_oligo_scorer.lddt, 1.00, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer.oligo_lddt, 1.00, 2)
     # flip them (use QSscoreEntity to go faster)
-    qs_scorer2 = QSscorer(qs_scorer.qs_ent_2, qs_scorer.qs_ent_1)
-    lddt_oligo_scorer = OligoLDDTScorer(
-        qs_scorer.qs_ent_2.ent,
-        qs_scorer.qs_ent_1.ent,
-        qs_scorer.alignments,
-        qs_scorer.calpha_only)
+    qs_scorer2 = QSscorer(qs_scorer.qs_ent_2,
+                          qs_scorer.qs_ent_1,
+                          res_num_alignment=True)
+    lddt_oligo_scorer2 = OligoLDDTScorer(
+        qs_scorer2.qs_ent_1.ent,
+        qs_scorer2.qs_ent_2.ent,
+        qs_scorer2.alignments,
+        qs_scorer2.calpha_only,
+        settings=lDDTSettings(structural_checks=False))
     self.assertAlmostEqual(qs_scorer2.global_score, 0.171, 2)
     self.assertAlmostEqual(qs_scorer2.best_score, 1.00, 2)
-    self.assertAlmostEqual(lddt_oligo_scorer.lddt, 0.483, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer2.oligo_lddt, 0.4496, 2)
     # check properties
     self.assertFalse(qs_scorer.calpha_only)
     self.assertEqual(qs_scorer.chem_mapping, {('B', 'A'): ('B', 'C', 'D', 'A')})