r8114 - /1.3/generic_fns/structure/mass.py -- December 03, 2008 - 22:03

Author: bugman
Date: Wed Dec  3 22:03:42 2008
New Revision: 8114

URL: http://svn.gna.org/viewcvs/relax?rev=8114&view=rev
Log:
Fix for the centre_of_mass() function.

When no element entry is present in the PDB file, a RelaxError is thrown.


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=8114&r1=8113&r2=8114&view=diff
==============================================================================
--- 1.3/generic_fns/structure/mass.py (original)
+++ 1.3/generic_fns/structure/mass.py Wed Dec  3 22:03:42 2008
@@ -27,7 +27,7 @@
 from generic_fns.mol_res_spin import return_molecule, return_residue, 
return_spin
 from generic_fns import pipes
 from physical_constants import return_atomic_mass
-from relax_errors import RelaxNoPdbError
+from relax_errors import RelaxError, RelaxNoPdbError
 
 
 
@@ -88,6 +88,10 @@
         if spin_cont and not spin_cont.select:
             continue
 
+        # No element?
+        if element == None:
+            raise RelaxError, "The element corresponding to '%s' does not 
exist in the PDB file.  Cannot calculate the centre of mass." % id
+
         # Atomic mass.
         mass = return_atomic_mass(element)