r16807 - /branches/uf_redesign/generic_fns/mol_res_spin.py -- June 10, 2012 - 13:29

Author: bugman
Date: Sun Jun 10 13:29:05 2012
New Revision: 16807

URL: http://svn.gna.org/viewcvs/relax?rev=16807&view=rev
Log:
BMRB improvements - the molecule type is now read from the entity record and 
stored in relax.

This is in the generic_fns.mol_res_spin.bmrb_read() function.


Modified:
    branches/uf_redesign/generic_fns/mol_res_spin.py

Modified: branches/uf_redesign/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/uf_redesign/generic_fns/mol_res_spin.py?rev=16807&r1=16806&r2=16807&view=diff
==============================================================================
--- branches/uf_redesign/generic_fns/mol_res_spin.py (original)
+++ branches/uf_redesign/generic_fns/mol_res_spin.py Sun Jun 10 13:29:05 2012
@@ -535,6 +535,26 @@
 
             # Commas.
             mol_name = replace(mol_name, ',', ' ')
+
+        # The molecule type.
+        mol_type = data['mol_type']
+        polymer_type = data['polymer_type']
+
+        # Translate from the BMRB notation to relax'.
+        if mol_type == 'polymer':
+            map = {
+                'DNA/RNA hybrid': 'DNA',
+                'polydeoxyribonucleotide': 'DNA',
+                'polypeptide(D)': 'protein',
+                'polypeptide(L)': 'protein',
+                'polyribonucleotide': 'RNA',
+                'polysaccharide(D)': 'organic molecule',
+                'polysaccharide(L)': 'organic molecule'
+            }
+            mol_type = map[polymer_type]
+
+        # Create the molecule.
+        create_molecule(mol_name=mol_name, mol_type=mol_type)
 
         # Add the residues.
         for i in range(len(data['res_nums'])):