test weighted_lddt and sc_lddt of OligoLDDTScorer

modules/mol/alg/tests/test_qsscoring.py

@@ -395,9 +395,17 @@ class TestQSscore(unittest.TestCase):
     self.assertAlmostEqual(qs_scorer.global_score, 0.171, 2)
     self.assertAlmostEqual(qs_scorer.best_score, 1.00, 2)
     self.assertAlmostEqual(lddt_oligo_scorer.oligo_lddt, 1.00, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer.weighted_lddt, 1.00, 2)
+    self.assertEqual(len(lddt_oligo_scorer.sc_lddt), 2)
+    self.assertAlmostEqual(lddt_oligo_scorer.sc_lddt[0], 1.00, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer.sc_lddt[1], 1.00, 2)
     # with penalty we account for extra model chains
     lddt_oligo_scorer_pen = qs_scorer.GetOligoLDDTScorer(lddt_settings, True)
     self.assertAlmostEqual(lddt_oligo_scorer_pen.oligo_lddt, 0.5213, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer_pen.weighted_lddt, 0.50, 2)
+    self.assertEqual(len(lddt_oligo_scorer_pen.sc_lddt), 2)
+    self.assertAlmostEqual(lddt_oligo_scorer_pen.sc_lddt[0], 1.00, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer_pen.sc_lddt[1], 1.00, 2)
     # flip them (use QSscoreEntity to go faster)
     qs_scorer2 = QSscorer(qs_scorer.qs_ent_2,
                           qs_scorer.qs_ent_1,
@@ -405,11 +413,19 @@ class TestQSscore(unittest.TestCase):
     lddt_oligo_scorer2 = qs_scorer2.GetOligoLDDTScorer(lddt_settings, False)
     self.assertAlmostEqual(qs_scorer2.global_score, 0.171, 2)
     self.assertAlmostEqual(qs_scorer2.best_score, 1.00, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer2.weighted_lddt, 1.00, 2)
+    self.assertEqual(len(lddt_oligo_scorer2.sc_lddt), 2)
+    self.assertAlmostEqual(lddt_oligo_scorer2.sc_lddt[0], 1.00, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer2.sc_lddt[1], 1.00, 2)
     # without penalty we don't see extra chains
     self.assertAlmostEqual(lddt_oligo_scorer2.oligo_lddt, 1.00, 2)
     # with penalty we account for extra reference chains
     lddt_oligo_scorer2_pen = qs_scorer2.GetOligoLDDTScorer(lddt_settings, True)
     self.assertAlmostEqual(lddt_oligo_scorer2_pen.oligo_lddt, 0.4496, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer2_pen.weighted_lddt, 0.50, 2)
+    self.assertEqual(len(lddt_oligo_scorer2_pen.sc_lddt), 2)
+    self.assertAlmostEqual(lddt_oligo_scorer2_pen.sc_lddt[0], 1.00, 2)
+    self.assertAlmostEqual(lddt_oligo_scorer2_pen.sc_lddt[1], 1.00, 2)
     # check properties
     self.assertFalse(qs_scorer.calpha_only)
     self.assertEqual(qs_scorer.chem_mapping, {('B', 'A'): ('B', 'C', 'D', 'A')})