diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py index 5e90c49dc292c3108524e5c5ce0853f7065dfd18..466679ec2a7793d67976b456303e717d2ec8457c 100644 --- a/modules/mol/alg/pymod/chain_mapping.py +++ b/modules/mol/alg/pymod/chain_mapping.py @@ -1687,13 +1687,13 @@ class _Aligner: :returns: Alignment with s1 as first and s2 as second sequence """ if chem_type == mol.ChemType.AMINOACIDS: - return seq.alg.GlobalAlign(s1, s2, self.pep_subst_mat, - gap_open=self.pep_gap_open, - gap_ext=self.pep_gap_ext)[0] + return seq.alg.SemiGlobalAlign(s1, s2, self.pep_subst_mat, + gap_open=self.pep_gap_open, + gap_ext=self.pep_gap_ext)[0] elif chem_type == mol.ChemType.NUCLEOTIDES: - return seq.alg.GlobalAlign(s1, s2, self.nuc_subst_mat, - gap_open=self.nuc_gap_open, - gap_ext=self.nuc_gap_ext)[0] + return seq.alg.SemiGlobalAlign(s1, s2, self.nuc_subst_mat, + gap_open=self.nuc_gap_open, + gap_ext=self.nuc_gap_ext)[0] else: raise RuntimeError("Invalid ChemType") return aln diff --git a/modules/mol/alg/tests/test_qsscore.py b/modules/mol/alg/tests/test_qsscore.py index 5aed15ee8eb8f2591876b8862431e1680a41e88b..a9b3c6131466f4f4783ba7debb8b27dd38cadd55 100644 --- a/modules/mol/alg/tests/test_qsscore.py +++ b/modules/mol/alg/tests/test_qsscore.py @@ -130,8 +130,8 @@ class TestQSScore(unittest.TestCase): res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd") qs_scorer = QSScorer.FromMappingResult(res) score_result = qs_scorer.Score(res.mapping) - self.assertAlmostEqual(score_result.QS_global, 0.3131, 2) - self.assertAlmostEqual(score_result.QS_best, 0.941, 2) + self.assertAlmostEqual(score_result.QS_global, 0.3191, 2) + self.assertAlmostEqual(score_result.QS_best, 0.9781, 2) def test_hetero_case_2_switched_order(self): # different stoichiometry @@ -141,8 +141,8 @@ class TestQSScore(unittest.TestCase): res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd") qs_scorer = QSScorer.FromMappingResult(res) score_result = qs_scorer.Score(res.mapping) - self.assertAlmostEqual(score_result.QS_global, 0.3131, 2) - self.assertAlmostEqual(score_result.QS_best, 0.941, 2) + self.assertAlmostEqual(score_result.QS_global, 0.3191, 2) + self.assertAlmostEqual(score_result.QS_best, 0.9781, 2) def test_hetero_case_3(self): # more chains @@ -196,8 +196,8 @@ class TestQSScore(unittest.TestCase): res = mapper.GetRigidMapping(model, strategy="greedy_iterative_rmsd") qs_scorer = QSScorer.FromMappingResult(res) score_result = qs_scorer.Score(res.mapping) - self.assertAlmostEqual(score_result.QS_global, 0.323, 2) - self.assertAlmostEqual(score_result.QS_best, 0.921, 2) + self.assertAlmostEqual(score_result.QS_global, 0.321, 2) + self.assertAlmostEqual(score_result.QS_best, 0.932, 2) def test_hetero_model_switched_order(self): # same as above but with switched order to test for symmetric behaviour @@ -208,8 +208,8 @@ class TestQSScore(unittest.TestCase): res = mapper.GetRigidMapping(model, strategy="greedy_iterative_rmsd") qs_scorer = QSScorer.FromMappingResult(res) score_result = qs_scorer.Score(res.mapping) - self.assertAlmostEqual(score_result.QS_global, 0.323, 2) - self.assertAlmostEqual(score_result.QS_best, 0.921, 2) + self.assertAlmostEqual(score_result.QS_global, 0.321, 2) + self.assertAlmostEqual(score_result.QS_best, 0.932, 2) def test_homo_1(self): # different stoichiometry SOD