r8585 - /branches/multi_structure/generic_fns/structure/main.py -- January 22, 2009 - 14:36

Author: bugman
Date: Thu Jan 22 14:36:04 2009
New Revision: 8585

URL: http://svn.gna.org/viewcvs/relax?rev=8585&view=rev
Log:
Modified load_spins() to handle spin systems with the molecule unnamed.

If loading spins from a PDB file is used but the sequence already loaded 
(without the molecule ID
string), the molecule ID is now set instead of a new molecule container 
created.


Modified:
    branches/multi_structure/generic_fns/structure/main.py

Modified: branches/multi_structure/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/structure/main.py?rev=8585&r1=8584&r2=8585&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/main.py (original)
+++ branches/multi_structure/generic_fns/structure/main.py Thu Jan 22 
14:36:04 2009
@@ -97,6 +97,7 @@
         id = ''
 
         # Get the molecule container corresponding to the molecule name.
+        mol_cont = None
         if mol_name:
             # Update the ID string.
             id = id + '#' + mol_name
@@ -104,17 +105,28 @@
             # The container.
             mol_cont = return_molecule(id)
 
-        # Get the unnamed molecule, assuming there is only one.
-        else:
-            mol_cont = return_molecule()
-
         # Add the molecule if it doesn't exist.
         if mol_cont == None:
-            # Add the molecule.
-            cdp.mol.add_item(mol_name=mol_name)
-
-            # Get the container.
-            mol_cont = cdp.mol[-1]
+            # Get the unnamed molecule, assuming there is only one.
+            mol_cont = return_molecule()
+
+            # Got something!
+            if mol_cont != None:
+                # Rename the molecule container if the mol name is given and 
the sole container is unnamed.
+                if mol_cont.name == None and mol_name:
+                    # Print out.
+                    print "Renaming the unnamed sole molecule to '%s'." % 
mol_name
+
+                    # Set the name.
+                    mol_cont.name = mol_name
+
+            # Nothing exists yet.
+            else:
+                # Add the molecule.
+                cdp.mol.add_item(mol_name=mol_name)
+
+                # Get the container.
+                mol_cont = cdp.mol[-1]
 
         # Add the residue number to the ID string (residue name is ignored 
because only the number is unique).
         id = id + ':' + `res_num`