test: SCHWED-5481 update dict keys

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')