diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py index 6f26495062db19fab7fc0cc13de86706f8876a40..7054b3ff8874077955cdb0f9815e384d9637f60e 100644 --- a/modules/mol/alg/tests/test_ligand_scoring.py +++ b/modules/mol/alg/tests/test_ligand_scoring.py @@ -233,8 +233,8 @@ class TestLigandScoring(unittest.TestCase): sc._compute_scores() # Check RMSD - assert sc._rmsd_matrix.shape == (7, 1) - np.testing.assert_almost_equal(sc._rmsd_matrix, np.array( + assert sc.rmsd_matrix.shape == (7, 1) + np.testing.assert_almost_equal(sc.rmsd_matrix, np.array( [[np.inf], [0.04244993], [np.inf], @@ -244,24 +244,14 @@ class TestLigandScoring(unittest.TestCase): [np.inf]])) # Check lDDT-PLI - assert sc._lddt_pli_matrix.shape == (7, 1) - assert sc._lddt_pli_matrix[0, 0] is None - assert sc._lddt_pli_matrix[2, 0] is None - assert sc._lddt_pli_matrix[3, 0] is None - assert sc._lddt_pli_matrix[4, 0] is None - assert sc._lddt_pli_matrix[6, 0] is None - assert sc._lddt_pli_matrix[1, 0]["lddt_pli_n_contacts"] == 638 - assert sc._lddt_pli_matrix[5, 0]["lddt_pli_n_contacts"] == 636 - assert sc._lddt_pli_matrix[1, 0]["chain_mapping"] == {'A': 'A'} - assert sc._lddt_pli_matrix[5, 0]["chain_mapping"] == {'C': 'A'} - self.assertAlmostEqual(sc._lddt_pli_matrix[1, 0]["lddt_pli"], 0.99843, 5) - self.assertAlmostEqual(sc._lddt_pli_matrix[5, 0]["lddt_pli"], 1.0) - self.assertAlmostEqual(sc._lddt_pli_matrix[1, 0]["rmsd"], 0.04244993) - self.assertAlmostEqual(sc._lddt_pli_matrix[5, 0]["rmsd"], 0.29399303) - assert sc._lddt_pli_matrix[1, 0]["bs_num_res"] == 15 - assert sc._lddt_pli_matrix[5, 0]["bs_num_res"] == 15 - assert sc._lddt_pli_matrix[1, 0]["bs_num_overlap_res"] == 15 - assert sc._lddt_pli_matrix[5, 0]["bs_num_overlap_res"] == 15 + self.assertEqual(sc.lddt_pli_matrix.shape, (7, 1)) + self.assertEqual(sc.lddt_pli_matrix[0, 0], 0) + self.assertAlmostEqual(sc.lddt_pli_matrix[1, 0], 0.99843, 5) + self.assertEqual(sc.lddt_pli_matrix[2, 0], 0) + self.assertEqual(sc.lddt_pli_matrix[3, 0], 0) + self.assertEqual(sc.lddt_pli_matrix[4, 0], 0) + self.assertAlmostEqual(sc.lddt_pli_matrix[5, 0], 1.0) + self.assertEqual(sc.lddt_pli_matrix[6, 0], 0) def test_check_resnames(self): """Test check_resname argument works