check residue numbering

Author: NicoRenaud

pdb2sql/StructureSimilarity.py

@@ -288,11 +288,17 @@ def compute_irmsd_fast(self, izone=None, method='svd',
 
         if check:
 
+            self.check_residues()
+
             data_decoy = self.get_data_zone_backbone(
                 self.decoy, resData, return_not_in_zone=False)
             data_ref = self.get_data_zone_backbone(
                 self.ref, resData, return_not_in_zone=False)
 
+            if data_ref.symmetric_difference(data_decoy) != set():
+                raise ValueError(
+                    'Issue in the calculation of the i-rmsd')
+
             atom_common = data_ref.intersection(data_decoy)
             xyz_contact_decoy = self._get_xyz(self.decoy, atom_common)
             xyz_contact_ref = self._get_xyz(self.ref, atom_common)
@@ -306,7 +312,8 @@ def compute_irmsd_fast(self, izone=None, method='svd',
 
         # superpose the fragments
         xyz_contact_decoy = superpose_selection(xyz_contact_decoy,
-                                                xyz_contact_decoy, xyz_contact_ref, method)
+                                                xyz_contact_decoy,
+                                                xyz_contact_ref, method)
 
         # return the RMSD
         return self.get_rmsd(xyz_contact_decoy, xyz_contact_ref)