r16962 - /branches/interatomic/specific_fns/model_free/main.py -- June 19, 2012 - 16:25

Author: bugman
Date: Tue Jun 19 16:25:34 2012
New Revision: 16962

URL: http://svn.gna.org/viewcvs/relax?rev=16962&view=rev
Log:
Added a check to the model-free overfit_deselect() to see if a relaxation 
mechanism is present.


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=16962&r1=16961&r2=16962&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/main.py (original)
+++ branches/interatomic/specific_fns/model_free/main.py Tue Jun 19 16:25:34 
2012
@@ -1930,6 +1930,31 @@
             if not spin.select:
                 continue
 
+            # The interatomic data.
+            interatoms = interatomic.return_interatom(spin_id)
+
+            # Loop over the interatomic data.
+            dipole_relax = False
+            for i in range(len(interatoms)):
+                # No dipolar relaxation mechanism.
+                if not interatoms[i].dipole_pair:
+                    continue
+
+                # The surrounding spins.
+                if spin_id != interatoms[i].spin_id1:
+                    spin_id2 = interatoms[i].spin_id1
+                else:
+                    spin_id2 = interatoms[i].spin_id2
+                spin2 = return_spin(spin_id2)
+
+                # Dipolar relaxation flag.
+                dipole_relax = False
+
+            # No relaxation mechanism.
+            if not dipole_relax and not hasattr(spin, 'csa') or spin.csa == 
None:
+                warn(RelaxDeselectWarning(spin_id, 'no relaxation mechanism 
found'))
+                spin.select = False
+
             # The number of relaxation data points.
             data_points = 0
             if hasattr(cdp, 'ri_ids') and hasattr(spin, 'ri_data'):