r5444 - in /1.3: data/mol_res_spin.py generic_fns/molecule.py -- April 08, 2008 - 17:38

Author: bugman
Date: Tue Apr  8 17:38:00 2008
New Revision: 5444

URL: http://svn.gna.org/viewcvs/relax?rev=5444&view=rev
Log:
Code shift, similar to r5443.

Shifted the 1st element replacement code (if the MolecularContainer is empty) 
from
generic_fns.molecule.create() to the relax data storage object 
MoleculeContainer.add_item() method.


Modified:
    1.3/data/mol_res_spin.py
    1.3/generic_fns/molecule.py

Modified: 1.3/data/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/data/mol_res_spin.py?rev=5444&r1=5443&r2=5444&view=diff
==============================================================================
--- 1.3/data/mol_res_spin.py (original)
+++ 1.3/data/mol_res_spin.py Tue Apr  8 17:38:00 2008
@@ -272,4 +272,10 @@
     def add_item(self, mol_name=None, select=True):
         """Function for appending an empty container to the list."""
 
-        self.append(MoleculeContainer(mol_name, select))
+        # If no molecule data exists, replace the empty first molecule with 
this molecule (just a renaming).
+        if self[0].name == None and len(self[0].res) == 1 and 
len(self[0].res[0].spin) == 1:
+            self[0].name = mol_name
+
+        # Append the molecule.
+        else:
+            self.append(MoleculeContainer(mol_name, select))

Modified: 1.3/generic_fns/molecule.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/molecule.py?rev=5444&r1=5443&r2=5444&view=diff
==============================================================================
--- 1.3/generic_fns/molecule.py (original)
+++ 1.3/generic_fns/molecule.py Tue Apr  8 17:38:00 2008
@@ -113,13 +113,9 @@
         if cdp.mol[i].name == mol_name:
             raise RelaxError, "The molecule '" + `mol_name` + "' already 
exists in the relax data store."
 
-    # If no molecule data exists, replace the empty first molecule with this 
molecule (just a renaming).
-    if cdp.mol[0].name == None and len(cdp.mol[0].res) == 1 and 
len(cdp.mol[0].res[0].spin) == 1:
-        cdp.mol[0].name = mol_name
 
     # Append the molecule.
-    else:
-        cdp.mol.add_item(mol_name=mol_name)
+    cdp.mol.add_item(mol_name=mol_name)
 
 
 def delete(mol_id=None):