From ba502e47b691ea5c3de9007e4a7107d5275d8553 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 28 Nov 2019 15:30:18 +0100
Subject: [PATCH] test weighted_lddt and sc_lddt of OligoLDDTScorer
---
modules/mol/alg/tests/test_qsscoring.py | 16 ++++++++++++++++
1 file changed, 16 insertions(+)
diff --git a/modules/mol/alg/tests/test_qsscoring.py b/modules/mol/alg/tests/test_qsscoring.py
index e8f18b369..b8f727120 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')})
--
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