From 094c12957276331e8cae61578720c15689747998 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Mon, 13 Mar 2023 17:48:17 +0100
Subject: [PATCH] test: SCHWED-5481 update dict keys
---
modules/mol/alg/tests/test_ligand_scoring.py | 20 ++++++++++++--------
1 file changed, 12 insertions(+), 8 deletions(-)
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 27d86bdaf..b23de7b9c 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -305,13 +305,15 @@ class TestLigandScoring(unittest.TestCase):
self.assertAlmostEqual(sc.rmsd["F"][mol.ResNum(1)], 0.9286373257637024, 5)
# rmsd_details
self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["chain_mapping"], {'F': 'D', 'C': 'C'})
- self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["bs_num_res"], 15)
- self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["bs_num_overlap_res"], 15)
+ self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_ref_res"]), 15)
+ self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+ self.assertEqual(len(sc.rmsd_details["J"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
self.assertEqual(sc.rmsd_details["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["chain_mapping"], {'B': 'B', 'G': 'A'})
- self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["bs_num_res"], 15)
- self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["bs_num_overlap_res"], 15)
+ self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_ref_res"]), 15)
+ self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+ self.assertEqual(len(sc.rmsd_details["F"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
self.assertEqual(sc.rmsd_details["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
@@ -322,15 +324,17 @@ class TestLigandScoring(unittest.TestCase):
self.assertAlmostEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["rmsd"], 0.8016608357429504, 4)
self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["lddt_pli_n_contacts"], 5224)
self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["chain_mapping"], {'F': 'D', 'C': 'C'})
- self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_num_res"], 15)
- self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_num_overlap_res"], 15)
+ self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_ref_res"]), 15)
+ self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+ self.assertEqual(len(sc.lddt_pli_details["J"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["target_ligand"].qualified_name, 'I.G3D1')
self.assertEqual(sc.lddt_pli_details["J"][mol.ResNum(1)]["model_ligand"].qualified_name, 'J.G3D1')
self.assertAlmostEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["rmsd"], 0.9286373257637024, 4)
self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["lddt_pli_n_contacts"], 5424)
self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["chain_mapping"], {'B': 'B', 'G': 'A'})
- self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_num_res"], 15)
- self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_num_overlap_res"], 15)
+ self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_ref_res"]), 15)
+ self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_ref_res_mapped"]), 15)
+ self.assertEqual(len(sc.lddt_pli_details["F"][mol.ResNum(1)]["bs_mdl_res_mapped"]), 15)
self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["target_ligand"].qualified_name, 'K.G3D1')
self.assertEqual(sc.lddt_pli_details["F"][mol.ResNum(1)]["model_ligand"].qualified_name, 'F.G3D1')
--
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