From 56f724fa936d29abaca5679ae5f48805bb364b6c Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 8 Sep 2022 09:13:14 +0200
Subject: [PATCH] qsscore: explicitely test symmetry in qsscore, i.e. S(x,y) ==
S(y,x)
---
modules/mol/alg/tests/test_qsscore.py | 22 ++++++++++++++++++++++
1 file changed, 22 insertions(+)
diff --git a/modules/mol/alg/tests/test_qsscore.py b/modules/mol/alg/tests/test_qsscore.py
index 61d27b5c4..bf2ac4091 100644
--- a/modules/mol/alg/tests/test_qsscore.py
+++ b/modules/mol/alg/tests/test_qsscore.py
@@ -144,6 +144,17 @@ class TestQSScore(unittest.TestCase):
qs_score = qs_scorer.GetQSScore(res.mapping)
self.assertAlmostEqual(qs_score, 0.323, 2)
+ def test_hetero_model_switched_order(self):
+ # same as above but with switched order to test for symmetric behaviour
+ # of QS score
+ target = _LoadFile('1eud_mdl_partial-dimer.pdb') # BA, no symmetry
+ model = _LoadFile('1eud_ref.pdb') # AB, no symmetry
+ mapper = ChainMapper(target)
+ res = mapper.GetRigidMapping(model, strategy="greedy_iterative_rmsd")
+ qs_scorer = QSScorer.FromMappingResult(res)
+ qs_score = qs_scorer.GetQSScore(res.mapping)
+ self.assertAlmostEqual(qs_score, 0.323, 2)
+
def test_homo_1(self):
# different stoichiometry SOD
ent_1 = _LoadFile('4dvh.1.pdb') # A2, symmetry: C2
@@ -167,6 +178,17 @@ class TestQSScore(unittest.TestCase):
qs_score = qs_scorer.GetQSScore(res.mapping)
self.assertAlmostEqual(qs_score, 1/6, 2)
+ def test_homo_2_switched_order(self):
+ # same as above but with switched order to test for symmetric behaviour
+ # of QS score
+ ent_2 = _LoadFile('4r7y.1.pdb') # A6, symmetry: C6
+ ent_1 = ent_2.Select('cname=A,B') # A2, no symmetry
+ mapper = ChainMapper(ent_1)
+ res = mapper.GetRigidMapping(ent_2, strategy="greedy_iterative_rmsd")
+ qs_scorer = QSScorer.FromMappingResult(res)
+ qs_score = qs_scorer.GetQSScore(res.mapping)
+ self.assertAlmostEqual(qs_score, 1/6, 2)
+
if __name__ == "__main__":
from ost import testutils
if testutils.SetDefaultCompoundLib():
--
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