r5928 - /1.3/generic_fns/structure/main.py -- April 21, 2008 - 17:18

Author: bugman
Date: Mon Apr 21 17:08:26 2008
New Revision: 5928

URL: http://svn.gna.org/viewcvs/relax?rev=5928&view=rev
Log:
Added a check for the spin number and name being set in the vectors() 
function.

This must be set for the XH vector to be isolated.


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=5928&r1=5927&r2=5928&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Mon Apr 21 17:08:26 2008
@@ -35,7 +35,7 @@
 from generic_fns.structure.scientific import Scientific_data
 from relax_errors import RelaxError, RelaxFileError, RelaxNoPipeError, 
RelaxNoSequenceError, RelaxPdbError
 from relax_io import get_file_path
-from relax_warnings import RelaxNoPDBFileWarning, RelaxZeroVectorWarning
+from relax_warnings import RelaxWarning, RelaxNoPDBFileWarning, 
RelaxZeroVectorWarning
 
 
 
@@ -241,9 +241,14 @@
         # The spin identification string.
         id = generate_spin_id(mol_name, res_num, res_name, spin.num, 
spin.name)
 
+        # Test that the spin number and name are set (essential for the 
single atom identification).
+        if spin.num == None and spin.name == None:
+            warn(RelaxWarning("The spin num and name are not set for the 
spin " + `id` + "."))
+            continue
+
         # The XH vector already exists.
         if hasattr(spin, 'xh_vect'):
-            warn(RelaxWarning("The XH vector for the spin " + `id` + " 
already exists"))
+            warn(RelaxWarning("The XH vector for the spin " + `id` + " 
already exists."))
             continue
 
         # Get the bond info.