r8113 - /1.3/generic_fns/structure/mass.py -- December 03, 2008 - 21:51

Author: bugman
Date: Wed Dec  3 21:51:10 2008
New Revision: 8113

URL: http://svn.gna.org/viewcvs/relax?rev=8113&view=rev
Log:
Bug fix for the centre_of_mass() function.

The spin id string is now created to correctly return the molecule, residue, 
and spin containers.


Modified:
    1.3/generic_fns/structure/mass.py

Modified: 1.3/generic_fns/structure/mass.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/mass.py?rev=8113&r1=8112&r2=8113&view=diff
==============================================================================
--- 1.3/generic_fns/structure/mass.py (original)
+++ 1.3/generic_fns/structure/mass.py Wed Dec  3 21:51:10 2008
@@ -60,23 +60,29 @@
 
     # Loop over all atoms.
     for mol_name, res_num, res_name, atom_num, atom_name, element, pos in 
cdp.structure.atom_loop(mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, atom_num_flag=True, atom_name_flag=True, 
element_flag=True, pos_flag=True):
+        # Initialise the spin id string.
+        id = ''
+
         # Get the corresponding molecule container.
         if mol_name == None:
             mol_cont = cdp.mol[0]
         else:
-            mol_cont = return_molecule('#' + mol_name)
+            id = id + '#' + mol_name
+            mol_cont = return_molecule(id)
 
         # Get the corresponding residue container.
         if res_name == None and res_num == None:
             res_cont = mol_cont.res[0]
         else:
-            res_cont = return_residue(':' + `res_num`)
+            id = id + ':' + `res_num`
+            res_cont = return_residue(id)
 
         # Get the corresponding spin container.
         if atom_name == None and atom_num == None:
             spin_cont = res_cont.spin[0]
         else:
-            spin_cont = return_spin('@' + `atom_num`)
+            id = id + '@' + `atom_num`
+            spin_cont = return_spin(id)
 
         # Deselected spins.
         if spin_cont and not spin_cont.select: