r19151 - /trunk/pipe_control/relax_data.py -- March 24, 2013 - 22:06

Author: bugman
Date: Sun Mar 24 22:06:21 2013
New Revision: 19151

URL: http://svn.gna.org/viewcvs/relax?rev=19151&view=rev
Log:
Fix for the pipe_control.relax_data.pack_data() function for the selection 
object changes.


Modified:
    trunk/pipe_control/relax_data.py

Modified: trunk/pipe_control/relax_data.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/relax_data.py?rev=19151&r1=19150&r2=19151&view=diff
==============================================================================
--- trunk/pipe_control/relax_data.py (original)
+++ trunk/pipe_control/relax_data.py Sun Mar 24 22:06:21 2013
@@ -855,23 +855,32 @@
     data = []
     for i in range(N):
         # Get the corresponding spin container.
-        spins = return_spin_from_selection(spin_ids[i], multi=True)
+        match_mol_names, match_res_nums, match_res_names, spins = 
return_spin_from_selection(spin_ids[i], full_info=True, multi=True)
         if spins in [None, []]:
             raise RelaxNoSpinError(spin_ids[i])
 
         # Remove non-matching spins.
         if select_obj:
             new_spins = []
+            new_mol_names = []
+            new_res_nums = []
+            new_res_names = []
             new_ids = []
             for j in range(len(spins)):
-                if spins[j] in select_obj:
+                if select_obj.contains_spin(spin_num=spins[j].num, 
spin_name=spins[j].name, res_num=match_res_nums[j], 
res_name=match_res_names[j], mol=match_mol_names[j]):
                     new_spins.append(spins[j])
+                    new_mol_names.append(match_mol_names[j])
+                    new_res_nums.append(match_res_nums[j])
+                    new_res_names.append(match_res_names[j])
                     
new_ids.append(generate_spin_id_unique(mol_name=mol_names[i], 
res_num=res_nums[i], res_name=res_names[i], spin_num=spins[j].num, 
spin_name=spins[j].name))
             new_id = new_ids[0]
 
         # Aliases for normal operation.
         else:
             new_spins = spins
+            new_mol_names = match_mol_names
+            new_res_nums = match_res_nums
+            new_res_names = match_res_names
             new_id = spin_ids[i]
             new_ids = None
 
@@ -885,20 +894,20 @@
             raise RelaxNoSpinError(spin_ids[i])
 
         # Loop over the spins.
-        for spin in new_spins:
+        for j in range(len(new_spins)):
             # No match to the selection.
-            if select_obj and spin not in select_obj:
+            if select_obj and not 
select_obj.contains_spin(spin_num=new_spins[j].num, 
spin_name=new_spins[j].name, res_num=new_res_nums[j], 
res_name=new_res_names[j], mol=new_mol_names[j]):
                 continue
 
             # Initialise the spin data if necessary.
-            if not hasattr(spin, 'ri_data') or spin.ri_data == None:
-                spin.ri_data = {}
-            if not hasattr(spin, 'ri_data_err') or spin.ri_data_err == None:
-                spin.ri_data_err = {}
+            if not hasattr(new_spins[j], 'ri_data') or new_spins[j].ri_data 
== None:
+                new_spins[j].ri_data = {}
+            if not hasattr(new_spins[j], 'ri_data_err') or 
new_spins[j].ri_data_err == None:
+                new_spins[j].ri_data_err = {}
 
             # Update all data structures.
-            spin.ri_data[ri_id] = values[i]
-            spin.ri_data_err[ri_id] = errors[i]
+            new_spins[j].ri_data[ri_id] = values[i]
+            new_spins[j].ri_data_err[ri_id] = errors[i]
 
             # Append the data for printing out.
             data.append([new_id, repr(values[i]), repr(errors[i])])