r8959 - /branches/bmrb/specific_fns/model_free/bmrb.py -- March 10, 2009 - 17:14

Author: bugman
Date: Tue Mar 10 17:14:31 2009
New Revision: 8959

URL: http://svn.gna.org/viewcvs/relax?rev=8959&view=rev
Log:
The CSA and bond length data is now collected, and the CSA part of the BMRB 
API called.

The API call does not yet exist.


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=8959&r1=8958&r2=8959&view=diff
==============================================================================
--- branches/bmrb/specific_fns/model_free/bmrb.py (original)
+++ branches/bmrb/specific_fns/model_free/bmrb.py Tue Mar 10 17:14:31 2009
@@ -70,6 +70,9 @@
         res_name_list = []
         atom_name_list = []
 
+        csa_list = []
+        r_list = []
+
         s2_list = []
         s2f_list = []
         s2s_list = []
@@ -105,6 +108,10 @@
             res_name_list.append(res_name)
             atom_name_list.append(spin.name)
 
+            # Values.
+            csa_list.append(spin.csa)
+            r_list.append(spin.r)
+
             # Model-free data.
             s2_list.append(spin.s2)
             s2f_list.append(spin.s2f)
@@ -122,6 +129,8 @@
             ts_err_list.append(spin.ts_err)
             rex_err_list.append(spin.rex_err)
 
+        # Generate the CSA saveframe.
+        star.chem_shift_anisotropy.add(res_nums=res_num_list, 
res_names=res_name_list, atom_names=atom_name_list, csa=csa_list)
 
         # 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)