r8631 - /branches/multi_structure/generic_fns/structure/api_base.py -- January 23, 2009 - 15:50

Author: bugman
Date: Fri Jan 23 15:50:14 2009
New Revision: 8631

URL: http://svn.gna.org/viewcvs/relax?rev=8631&view=rev
Log:
Added consistency checks for the packing of the structural data.

The names of molecules must now match in all models.


Modified:
    branches/multi_structure/generic_fns/structure/api_base.py

Modified: branches/multi_structure/generic_fns/structure/api_base.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/structure/api_base.py?rev=8631&r1=8630&r2=8631&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/api_base.py (original)
+++ branches/multi_structure/generic_fns/structure/api_base.py Fri Jan 23 
15:50:14 2009
@@ -359,6 +359,11 @@
                 # Print out.
                 print "Adding molecule '%s' to model %s (from the original 
molecule number %s of model %s)" % (set_mol_name[j], set_model_num[i], 
orig_mol_num[j], orig_model_num[i])
 
+                # Consistency check.
+                index = len(model.mol)
+                if model.num != self.structural_data[0].num and 
self.structural_data[0].mol[index].mol_name != set_mol_name[j]:
+                    raise RelaxError, "The new molecule name of '%s' in 
model %s does not match the corresponding molecule's name of '%s' in model 
%s." % (set_mol_name[j], set_model_num[i], 
self.structural_data[0].mol[index].mol_name, self.structural_data[0].num)
+
                 # Pack the structures.
                 model.mol.add_item(mol_name=set_mol_name[j], 
mol_cont=data_matrix[i][j])