diff --git a/modules/mol/alg/tests/test_qsscoring.py b/modules/mol/alg/tests/test_qsscoring.py index e8f18b36946ecfc628d234c298611224fd9eca25..b8f7271205c8e21b5297e88b4e3ab537d2543467 100644 --- a/modules/mol/alg/tests/test_qsscoring.py +++ b/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')})