r5013 - /1.3/generic_fns/structure.py -- February 15, 2008 - 12:22

Author: bugman
Date: Fri Feb 15 12:21:59 2008
New Revision: 5013

URL: http://svn.gna.org/viewcvs/relax?rev=5013&view=rev
Log:
Bug fix for the generic_fns.structure.centre_of_mass() function.

The fetching of molecular, residue, and spin containers is now done correctly.


Modified:
    1.3/generic_fns/structure.py

Modified: 1.3/generic_fns/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure.py?rev=5013&r1=5012&r2=5013&view=diff
==============================================================================
--- 1.3/generic_fns/structure.py (original)
+++ 1.3/generic_fns/structure.py Fri Feb 15 12:21:59 2008
@@ -218,7 +218,7 @@
         if cdp.mol[0].name == None:
             mol_cont = cdp.mol[0]
         else:
-            mol_cont = return_molecule(struct.name)
+            mol_cont = return_molecule('#' + struct.name)
 
         # Deselected molecule.
         if not mol_cont.select:
@@ -238,7 +238,7 @@
             if mol_cont.res[0].name == None and mol_cont.res[0].num == None:
                 res_cont = mol_cont.res[0]
             else:
-                res_cont = return_residue(res.number)
+                res_cont = return_residue(':' + `res.number`)
 
             # Deselected residue.
             if not res_cont.select:
@@ -250,7 +250,7 @@
                 if res_cont.spin[0].name == None and res_cont.spin[0].num == 
None:
                     spin_cont = res_cont.spin[0]
                 else:
-                    spin_cont = return_spin(atom.properties['number'])
+                    spin_cont = return_spin('@' + 
`atom.properties['serial_number']`)
 
                 # Deselected spin.
                 if not spin_cont.select: