r9820 - /branches/bmrb/generic_fns/relax_data.py -- October 27, 2009 - 23:14

Author: bugman
Date: Tue Oct 27 23:14:19 2009
New Revision: 9820

URL: http://svn.gna.org/viewcvs/relax?rev=9820&view=rev
Log:
The element name is now being placed into the relaxation data saveframes.


Modified:
    branches/bmrb/generic_fns/relax_data.py

Modified: branches/bmrb/generic_fns/relax_data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/relax_data.py?rev=9820&r1=9819&r2=9820&view=diff
==============================================================================
--- branches/bmrb/generic_fns/relax_data.py (original)
+++ branches/bmrb/generic_fns/relax_data.py Tue Oct 27 23:14:19 2009
@@ -244,6 +244,7 @@
     res_name_list = []
     atom_name_list = []
     isotope_list = []
+    element_list = []
     relax_data_list = []
     relax_error_list = []
     for i in range(cdp.num_ri):
@@ -308,6 +309,7 @@
 
         # Other info.
         isotope_list.append(int(string.strip(spin.heteronuc_type, 
string.ascii_letters)))
+        element_list.append(spin.element)
 
     # Convert the molecule names into the entity IDs.
     entity_ids = zeros(len(mol_name_list), int32)
@@ -340,7 +342,7 @@
             raise RelaxError("The temperature control method for the '%s' 
ri_label and '%s' frq_label have not been specified." % (ri_label, frq_label))
 
         # Add the relaxation data.
-        star.relaxation.add(data_type=ri_label, 
frq=cdp.frq[cdp.remap_table[i]], entity_ids=entity_ids, 
res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list, 
isotope=isotope_list, data=relax_data_list[i], errors=relax_error_list[i], 
temp_calibration=temp_calib, temp_control=temp_control)
+        star.relaxation.add(data_type=ri_label, 
frq=cdp.frq[cdp.remap_table[i]], entity_ids=entity_ids, 
res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list, 
atom_types=element_list, isotope=isotope_list, data=relax_data_list[i], 
errors=relax_error_list[i], temp_calibration=temp_calib, 
temp_control=temp_control)
 
 
 def copy(pipe_from=None, pipe_to=None, ri_label=None, frq_label=None):