r17127 - /branches/interatomic/specific_fns/model_free/main.py -- July 02, 2012 - 15:33

Author: bugman
Date: Mon Jul  2 15:33:56 2012
New Revision: 17127

URL: http://svn.gna.org/viewcvs/relax?rev=17127&view=rev
Log:
Fix for the model-free back-calculation of relaxation data for the 
interatomic data design.

The overfit_deselect() method needs to be called to deselect the proton spin 
containers.


Modified:
    branches/interatomic/specific_fns/model_free/main.py

Modified: branches/interatomic/specific_fns/model_free/main.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/specific_fns/model_free/main.py?rev=17127&r1=17126&r2=17127&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/main.py (original)
+++ branches/interatomic/specific_fns/model_free/main.py Mon Jul  2 15:33:56 
2012
@@ -465,6 +465,9 @@
                 if not hasattr(interatoms[i], 'vector') or 
interatoms[i].vector == None:
                     warn(RelaxDeselectWarning(spin_id, 'missing structural 
data'))
                     return
+
+        # Execute the over-fit deselection.
+        self.overfit_deselect()
 
         # Get the relaxation value from the minimise function.
         value = self.minimise(min_algor='back_calc', 
min_options=(spin_index, ri_id, ri_type, frq))