r16997 - /branches/interatomic/data/mol_res_spin.py -- June 20, 2012 - 11:13

Author: bugman
Date: Wed Jun 20 11:13:14 2012
New Revision: 16997

URL: http://svn.gna.org/viewcvs/relax?rev=16997&view=rev
Log:
Improvements for the MoleculeContainer backwards compatibility hook for the 
creation of proton spins.

The proton element and isotope type is now set to 'H' and '1H' respectively.  
This now means that
the old XML files require less work by the user to convert to the new 
interatomic data design.


Modified:
    branches/interatomic/data/mol_res_spin.py

Modified: branches/interatomic/data/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/data/mol_res_spin.py?rev=16997&r1=16996&r2=16997&view=diff
==============================================================================
--- branches/interatomic/data/mol_res_spin.py (original)
+++ branches/interatomic/data/mol_res_spin.py Wed Jun 20 11:13:14 2012
@@ -645,6 +645,8 @@
                     # Create a new spin container for the proton, then set 
up a dipole interaction between the two spins.
                     h_spin = 
generic_fns.mol_res_spin.create_spin(mol_name=self.name, res_num=res.num, 
res_name=res.name, spin_name='H')
                     h_spin.select = False
+                    h_spin.element = 'H'
+                    h_spin.isotope = '1H'
                     spin_id1 = 
generic_fns.mol_res_spin.generate_spin_id(mol_name=self.name, 
res_num=res.num, res_name=res.name, spin_name=spin.name, spin_num=spin.num)
                     spin_id2 = 
generic_fns.mol_res_spin.generate_spin_id(mol_name=self.name, 
res_num=res.num, res_name=res.name, spin_name='H')
                     generic_fns.dipole_pair.define(spin_id1, spin_id2, 
verbose=False)