r9737 - /branches/bmrb/specific_fns/model_free/bmrb.py -- October 11, 2009 - 19:31

Author: bugman
Date: Sun Oct 11 19:31:19 2009
New Revision: 9737

URL: http://svn.gna.org/viewcvs/relax?rev=9737&view=rev
Log:
The element (or atom type) info is being sent into bmrblib.


Modified:
    branches/bmrb/specific_fns/model_free/bmrb.py

Modified: branches/bmrb/specific_fns/model_free/bmrb.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/model_free/bmrb.py?rev=9737&r1=9736&r2=9737&view=diff
==============================================================================
--- branches/bmrb/specific_fns/model_free/bmrb.py (original)
+++ branches/bmrb/specific_fns/model_free/bmrb.py Sun Oct 11 19:31:19 2009
@@ -91,6 +91,7 @@
         csa_list = []
         r_list = []
         isotope_list = []
+        element_list = []
 
         s2_list = []
         s2f_list = []
@@ -135,6 +136,7 @@
             csa_list.append(spin.csa * 1e6)    # In ppm.
             r_list.append(spin.r)
             isotope_list.append(int(string.strip(spin.heteronuc_type, 
string.ascii_letters)))
+            element_list.append(spin.element)
 
             # Model-free data.
             s2_list.append(spin.s2)
@@ -181,7 +183,7 @@
         ######################################################
 
         # Generate the CSA saveframe.
-        star.chem_shift_anisotropy.add(res_nums=res_num_list, 
res_names=res_name_list, atom_names=atom_name_list, isotope=isotope_list, 
csa=csa_list)
+        star.chem_shift_anisotropy.add(res_nums=res_num_list, 
res_names=res_name_list, atom_names=atom_name_list, atom_type=element_list, 
isotope=isotope_list, csa=csa_list)
 
 
         # Create Supergroup 6 : The kinetic data saveframes.
@@ -195,7 +197,7 @@
         ######################################################
 
         # Generate the model-free data saveframe.
-        star.order_parameters.add(res_nums=res_num_list, 
res_names=res_name_list, atom_names=atom_name_list, s2=s2_list, s2f=s2f_list, 
s2s=s2s_list, te=te_list, tf=tf_list, ts=ts_list, rex=rex_list, 
s2_err=s2_err_list, s2f_err=s2f_err_list, s2s_err=s2s_err_list, 
te_err=te_err_list, tf_err=tf_err_list, ts_err=ts_err_list, 
rex_err=rex_err_list, rex_frq=rex_frq, chi2=chi2_list)
+        star.order_parameters.add(res_nums=res_num_list, 
res_names=res_name_list, atom_names=atom_name_list, atom_type=element_list, 
s2=s2_list, s2f=s2f_list, s2s=s2s_list, te=te_list, tf=tf_list, ts=ts_list, 
rex=rex_list, s2_err=s2_err_list, s2f_err=s2f_err_list, s2s_err=s2s_err_list, 
te_err=te_err_list, tf_err=tf_err_list, ts_err=ts_err_list, 
rex_err=rex_err_list, rex_frq=rex_frq, chi2=chi2_list)
 
 
         # Write the contents to the STAR formatted file.