r17014 - /branches/interatomic/specific_fns/model_free/results.py -- June 21, 2012 - 10:18

Author: bugman
Date: Thu Jun 21 10:18:44 2012
New Revision: 17014

URL: http://svn.gna.org/viewcvs/relax?rev=17014&view=rev
Log:
Improvements for the reading of old 1.2 relax results files for the attached 
proton spin containers.


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

Modified: branches/interatomic/specific_fns/model_free/results.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/specific_fns/model_free/results.py?rev=17014&r1=17013&r2=17014&view=diff
==============================================================================
--- branches/interatomic/specific_fns/model_free/results.py (original)
+++ branches/interatomic/specific_fns/model_free/results.py Thu Jun 21 
10:18:44 2012
@@ -126,6 +126,9 @@
 
         # Set the spin specific fixed flags.
         for spin, id in spin_loop(return_id=True):
+            if not spin.select:
+                continue
+
             if mf_fixed != None:
                 spin.fixed = mf_fixed
 
@@ -149,9 +152,9 @@
             res_name = spin_line[col['name']]
             spin_num = None
             spin_name = None
-            if search('N', spin_line[col['nucleus']]):
+            if col['nucleus'] < len(spin_line) and search('N', 
spin_line[col['nucleus']]):
                 spin_name = 'N'
-            if search('C', spin_line[col['nucleus']]):
+            if col['nucleus'] < len(spin_line) and search('C', 
spin_line[col['nucleus']]):
                 spin_name = 'C'
 
         # The spin info.
@@ -672,9 +675,9 @@
                 res_name = file_line[col['name']]
                 spin_num = None
                 spin_name = None
-                if search('N', file_line[col['nucleus']]):
+                if col['nucleus'] < len(file_line) and search('N', 
file_line[col['nucleus']]):
                     spin_name = 'N'
-                if search('C', file_line[col['nucleus']]):
+                if col['nucleus'] < len(file_line) and search('C', 
file_line[col['nucleus']]):
                     spin_name = 'C'
 
             # The spin info.
@@ -692,9 +695,10 @@
             spin = return_spin(spin_id)
 
             # Create a new spin container for the proton, then set up a 
dipole interaction between the two spins.
-            if data_set == 'value':
+            if data_set == 'value' and spin_name:
                 h_spin = create_spin(mol_name=mol_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_id2 = generate_spin_id(mol_name=mol_name, 
res_num=res_num, res_name=res_name, spin_name='H')
                 dipole_pair.define(spin_id, spin_id2, verbose=False)