r5437 - /1.3/generic_fns/structure/main.py -- April 08, 2008 - 15:41

Author: bugman
Date: Tue Apr  8 15:39:08 2008
New Revision: 5437

URL: http://svn.gna.org/viewcvs/relax?rev=5437&view=rev
Log:
Modified load_spins() to handle a single molecule with no name.


Modified:
    1.3/generic_fns/structure/main.py

Modified: 1.3/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/main.py?rev=5437&r1=5436&r2=5437&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Tue Apr  8 15:39:08 2008
@@ -54,8 +54,13 @@
 
     # Loop over all atoms of the spin_id selection.
     for mol_name, res_num, res_name, atom_num, atom_name, pos in 
cdp.structure.atom_loop(atom_id=spin_id, pos=True):
-        # Get the corresponding molecule container.
-        mol_cont = return_molecule('#' + mol_name)
+        # Get the molecule container corresponding to the molecule name.
+        if mol_name:
+            mol_cont = return_molecule('#' + mol_name)
+
+        # The is only one molecule and it is unnamed.
+        elif cdp.mol[0].name == None and len(cdp.mol) == 1:
+            mol_cont = cdp.mol[0]
 
         # Add the molecule if it doesn't exist.
         if mol_name and mol_cont == None: