diff --git a/modules/mol/alg/tests/test_qsscoring.py b/modules/mol/alg/tests/test_qsscoring.py index 01d39430475dc6648d89107c1631a93b388ff0b3..161d004020e2a1cb1b1d8d5d7ce0a0bea02df952 100644 --- a/modules/mol/alg/tests/test_qsscoring.py +++ b/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')})