r17052 - in /branches/interatomic/specific_fns/model_free: main.py mf_minimise.py -- June 25, 2012 - 12:53

Author: bugman
Date: Mon Jun 25 12:53:11 2012
New Revision: 17052

URL: http://svn.gna.org/viewcvs/relax?rev=17052&view=rev
Log:
Fixes for the model-free code for the return_interatom() changes.


Modified:
    branches/interatomic/specific_fns/model_free/main.py
    branches/interatomic/specific_fns/model_free/mf_minimise.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=17052&r1=17051&r2=17052&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/main.py (original)
+++ branches/interatomic/specific_fns/model_free/main.py Mon Jun 25 12:53:11 
2012
@@ -451,7 +451,7 @@
 
         # Missing interatomic vectors.
         if hasattr(cdp, 'diff_tensor') and (cdp.diff_tensor.type == 
'spheroid' or cdp.diff_tensor.type == 'ellipsoid'):
-            interatoms = interatomic.return_interatom(spin_id)
+            interatoms = interatomic.return_interatom_list(spin_id)
             for i in range(len(interatoms)):
                 # No dipolar relaxation mechanism.
                 if not interatoms[i].dipole_pair:
@@ -1501,7 +1501,7 @@
             dp_to.mol[mol_index].res[res_index].spin[spin_index] = 
deepcopy(spin)
 
             # Duplicate the relaxation active spins which have not been 
copied yet.
-            interatoms = interatomic.return_interatom(spin_id)
+            interatoms = interatomic.return_interatom_list(spin_id)
             for interatom in interatoms:
                 # No relaxation mechanism.
                 if not interatom.dipole_pair:
@@ -1936,7 +1936,7 @@
                 continue
 
             # The interatomic data.
-            interatoms = interatomic.return_interatom(spin_id)
+            interatoms = interatomic.return_interatom_list(spin_id)
 
             # Loop over the interatomic data.
             dipole_relax = False

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=17052&r1=17051&r2=17052&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/mf_minimise.py (original)
+++ branches/interatomic/specific_fns/model_free/mf_minimise.py Mon Jun 25 
12:53:11 2012
@@ -35,7 +35,7 @@
 from float import isNaN, isInf
 from generic_fns import diffusion_tensor, pipes
 from generic_fns.diffusion_tensor import diff_data_exists
-from generic_fns.interatomic import interatomic_loop, return_interatom
+from generic_fns.interatomic import interatomic_loop, return_interatom_list
 from generic_fns.mol_res_spin import count_spins, exists_mol_res_spin_data, 
return_spin, return_spin_from_index, spin_loop
 from maths_fns.mf import Mf
 from multi import Processor_box
@@ -1038,7 +1038,7 @@
             data_store.gx = [return_gyromagnetic_ratio(spin.isotope)]
 
             # The interatomic data.
-            interatoms = return_interatom(data_store.spin_id)
+            interatoms = return_interatom_list(data_store.spin_id)
             for i in range(len(interatoms)):
                 # No relaxation mechanism.
                 if not interatoms[i].dipole_pair:
@@ -1111,7 +1111,7 @@
             data_store.gx.append(return_gyromagnetic_ratio(spin.isotope))
 
             # Repackage the interatomic data.
-            interatoms = return_interatom(data_store.spin_id)
+            interatoms = return_interatom_list(data_store.spin_id)
             for i in range(len(interatoms)):
                 # No relaxation mechanism.
                 if not interatoms[i].dipole_pair:
@@ -1330,7 +1330,7 @@
                 raise RelaxNoValueError("CSA")
 
             # Test the interatomic data.
-            interatoms = return_interatom(spin_id)
+            interatoms = return_interatom_list(spin_id)
             for interatom in interatoms:
                 # No relaxation mechanism.
                 if not interatom.dipole_pair:
@@ -1396,7 +1396,7 @@
                 csa = [spin.csa_sim[sim_index]]
 
             # The interatomic data.
-            interatoms = return_interatom(spin_id)
+            interatoms = return_interatom_list(spin_id)
             for i in range(len(interatoms)):
                 # No relaxation mechanism.
                 if not interatoms[i].dipole_pair:
@@ -1613,7 +1613,7 @@
                     continue
 
                 # Get the interatomic data container.
-                interatoms = return_interatom(spin_id)
+                interatoms = return_interatom_list(spin_id)
 
                 # Unit vectors.
                 for i in range(len(interatoms)):
@@ -1655,7 +1655,7 @@
                 raise RelaxNoValueError("CSA")
 
             # Get the interatomic data container.
-            interatoms = return_interatom(spin_id)
+            interatoms = return_interatom_list(spin_id)
 
             # Interatomic distances.
             count = 0
@@ -1722,7 +1722,7 @@
 
             # 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)
+                interatoms = return_interatom_list(data_store.spin_id)
                 if not len(interatoms):
                     continue