r12466 - /branches/bmrb/specific_fns/model_free/bmrb.py -- January 31, 2011 - 15:46

Author: bugman
Date: Mon Jan 31 15:46:36 2011
New Revision: 12466

URL: http://svn.gna.org/viewcvs/relax?rev=12466&view=rev
Log:
The reading of BMRB model-free saveframes will now generate sequence data if 
needed.


Modified:
    branches/bmrb/specific_fns/model_free/bmrb.py

Modified: branches/bmrb/specific_fns/model_free/bmrb.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/model_free/bmrb.py?rev=12466&r1=12465&r2=12466&view=diff
==============================================================================
--- branches/bmrb/specific_fns/model_free/bmrb.py (original)
+++ branches/bmrb/specific_fns/model_free/bmrb.py Mon Jan 31 15:46:36 2011
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2009-2010 Edward d'Auvergne                                  
 #
+# Copyright (C) 2009-2011 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax.                                    
 #
 #                                                                            
 #
@@ -33,6 +33,7 @@
     from bmrblib.nmr_star_dict import NMR_STAR
     from bmrblib.nmr_star_dict_v3_1 import NMR_STAR_v3_1
 from generic_fns import diffusion_tensor, exp_info, mol_res_spin, pipes, 
relax_data
+from generic_fns.bmrb import generate_sequence
 from generic_fns.mol_res_spin import get_molecule_names, spin_loop
 from relax_errors import RelaxError
 
@@ -122,10 +123,18 @@
             elif data['s2']:
                 N = len(data['s2'])
 
+            # Generate the spin IDs.
+            spin_ids = []
+            for i in range(N):
+                
spin_ids.append(mol_res_spin.generate_spin_id(res_num=data['res_nums'][i], 
spin_name=data['atom_names'][i]))
+
+            # Generate the sequence if needed.
+            generate_sequence(N, spin_ids=spin_ids, 
spin_names=data['atom_names'], res_nums=data['res_nums'], 
res_names=data['res_names'])
+
             # Loop over the spins.
             for i in range(N):
                 # Generate a spin ID.
-                spin_id = 
mol_res_spin.generate_spin_id(res_num=data['res_nums'][i], 
spin_name=data['atom_names'][i])
+                spin_id = 
mol_res_spin.generate_spin_id(res_name=data['res_names'][i], 
res_num=data['res_nums'][i], spin_name=data['atom_names'][i])
 
                 # Obtain the spin.
                 spin = mol_res_spin.return_spin(spin_id)