r9842 - /branches/bmrb/generic_fns/mol_res_spin.py -- October 29, 2009 - 13:15

Author: bugman
Date: Thu Oct 29 13:15:31 2009
New Revision: 9842

URL: http://svn.gna.org/viewcvs/relax?rev=9842&view=rev
Log:
The thiol state is now being put into the BMRB file.


Modified:
    branches/bmrb/generic_fns/mol_res_spin.py

Modified: branches/bmrb/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/mol_res_spin.py?rev=9842&r1=9841&r2=9842&view=diff
==============================================================================
--- branches/bmrb/generic_fns/mol_res_spin.py (original)
+++ branches/bmrb/generic_fns/mol_res_spin.py Thu Oct 29 13:15:31 2009
@@ -524,6 +524,10 @@
         if not hasattr(mol, 'type') or not mol.type:
             raise RelaxError("The molecule type for the '%s' molecule must 
be specified, please use the appropriate molecule user function to set this." 
% mol.name)
 
+        # Test that the molecule thiol state has been set.
+        if not hasattr(cdp, 'exp_info') or not hasattr(cdp.exp_info, 
'thiol_state'):
+            raise RelaxError("The thiol state of the molecule '%s' must be 
specified, please use the appropriate BMRB user function to set this." % 
mol.name)
+
         # Get the residue names and numbers.
         res_names = get_residue_names("#" + mol.name)
         res_nums = get_residue_nums("#" + mol.name)
@@ -538,7 +542,7 @@
             mol_type = 'polymer'
 
         # Add the entity.
-        star.entity.add(mol_name=mol.name, mol_type=mol_type, 
polymer_type=mol.type, polymer_seq_code=polymer_seq_code, res_nums=res_nums, 
res_names=res_names)
+        star.entity.add(mol_name=mol.name, mol_type=mol_type, 
polymer_type=mol.type, 
polymer_seq_code=polymer_seq_code,thiol_state=cdp.exp_info.thiol_state, 
res_nums=res_nums, res_names=res_names)
 
 
 def copy_molecule(pipe_from=None, mol_from=None, pipe_to=None, mol_to=None):