r16991 - /branches/interatomic/specific_fns/model_free/mf_minimise.py -- June 20, 2012 - 01:27

Author: bugman
Date: Wed Jun 20 01:27:01 2012
New Revision: 16991

URL: http://svn.gna.org/viewcvs/relax?rev=16991&view=rev
Log:
Bug fixes for the model-free back-calculation for the interatomic data design.


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

Modified: branches/interatomic/specific_fns/model_free/mf_minimise.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/specific_fns/model_free/mf_minimise.py?rev=16991&r1=16990&r2=16991&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/mf_minimise.py (original)
+++ branches/interatomic/specific_fns/model_free/mf_minimise.py Wed Jun 20 
01:27:01 2012
@@ -1055,7 +1055,7 @@
                 data_store.r = [interatoms[i].r]
                 data_store.gh = [return_gyromagnetic_ratio(spin2.isotope)]
                 if data_store.model_type != 'local_tm' and 
cdp.diff_tensor.type != 'sphere':
-                    data_store.xh_unit_vectors = [interatoms[i].vectors]
+                    data_store.xh_unit_vectors = [interatoms[i].vector]
                 else:
                     data_store.xh_unit_vectors = [None]
 
@@ -1720,6 +1720,12 @@
                 if not hasattr(spin, 'ri_data') or not hasattr(spin, 
'ri_data_err'):
                     continue
 
+            # Skip spins missing the dipolar interaction.
+            if spin and (data_store.model_type == 'mf' or 
data_store.model_type == 'local_tm'):
+                interatoms = return_interatom(data_store.spin_id)
+                if not len(interatoms):
+                    continue
+
             # Parameter vector and diagonal scaling.
             if min_algor == 'back_calc':
                 # Create the initial parameter vector.