r17130 - /branches/interatomic/specific_fns/model_free/bmrb.py -- July 02, 2012 - 17:19

Author: bugman
Date: Mon Jul  2 17:19:13 2012
New Revision: 17130

URL: http://svn.gna.org/viewcvs/relax?rev=17130&view=rev
Log:
Fixes for the model-free analysis bmrb_write() method for the interatomic 
data design.


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

Modified: branches/interatomic/specific_fns/model_free/bmrb.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/specific_fns/model_free/bmrb.py?rev=17130&r1=17129&r2=17130&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/bmrb.py (original)
+++ branches/interatomic/specific_fns/model_free/bmrb.py Mon Jul  2 17:19:13 
2012
@@ -33,6 +33,7 @@
 if dep_check.bmrblib_module:
     import bmrblib
 from generic_fns import bmrb, diffusion_tensor, exp_info, mol_res_spin, 
pipes, relax_data
+from generic_fns.interatomic import return_interatom_list
 from generic_fns.mol_res_spin import get_molecule_names, spin_loop
 from relax_errors import RelaxError
 from relax_warnings import RelaxWarning
@@ -438,6 +439,11 @@
 
         # Store the spin specific data in lists for later use.
         for spin, mol_name, res_num, res_name, spin_id in 
spin_loop(full_info=True, return_id=True):
+            # Skip the protons.
+            if spin.name == 'H':
+                warn(RelaxWarning("Skipping the proton spin '%s'." % 
spin_id))
+                continue
+
             # Check the data for None (not allowed in BMRB!).
             if res_num == None:
                 raise RelaxError("For the BMRB, the residue of spin '%s' 
must be numbered." % spin_id)
@@ -463,7 +469,7 @@
                 csa_list.append(None)
 
             # Interatomic distances.
-            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:
@@ -491,7 +497,10 @@
                 element_list.append(None)
 
             # Diffusion tensor.
-            local_tm_list.append(spin.local_tm)
+            if hasattr(spin, 'local_tm'):
+                local_tm_list.append(spin.local_tm)
+            else:
+                local_tm_list.append(None)
             if hasattr(spin, 'local_tm_err'):
                 local_tm_err_list.append(spin.local_tm_err)
             else: