r10967 - /1.3/specific_fns/model_free/main.py -- March 10, 2010 - 18:27

Author: bugman
Date: Wed Mar 10 18:27:06 2010
New Revision: 10967

URL: http://svn.gna.org/viewcvs/relax?rev=10967&view=rev
Log:
Fix for the back_calc_ri() API method.

Spins are now skipped if no bond vector information is present (for the 
spheroids and ellipsoids).


Modified:
    1.3/specific_fns/model_free/main.py

Modified: 1.3/specific_fns/model_free/main.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free/main.py?rev=10967&r1=10966&r2=10967&view=diff
==============================================================================
--- 1.3/specific_fns/model_free/main.py (original)
+++ 1.3/specific_fns/model_free/main.py Wed Mar 10 18:27:06 2010
@@ -444,6 +444,14 @@
         @return:                The back calculated relaxation data value 
corresponding to the index.
         @rtype:                 float
         """
+
+        # Get the spin container.
+        spin, spin_id = return_spin_from_index(global_index=spin_index, 
return_spin_id=True)
+
+        # Missing structural data.
+        if hasattr(cdp, 'diff_tensor') and (cdp.diff_tensor.type == 
'spheroid' or cdp.diff_tensor.type == 'ellipsoid') and not hasattr(spin, 
'xh_vect') or not spin.xh_vect:
+            warn(RelaxDeselectWarning(spin_id, 'missing structural data'))
+            return
 
         # Get the relaxation value from the minimise function.
         value = self.minimise(min_algor='back_calc', 
min_options=(spin_index, ri_label, frq_label, frq))