r8962 - /branches/bmrb/specific_fns/model_free/bmrb.py -- March 10, 2009 - 19:29

Author: bugman
Date: Tue Mar 10 19:29:06 2009
New Revision: 8962

URL: http://svn.gna.org/viewcvs/relax?rev=8962&view=rev
Log:
The isotope number is now passed into the CSA part of the BMRB API.


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=8962&r1=8961&r2=8962&view=diff
==============================================================================
--- branches/bmrb/specific_fns/model_free/bmrb.py (original)
+++ branches/bmrb/specific_fns/model_free/bmrb.py Tue Mar 10 19:29:06 2009
@@ -19,6 +19,9 @@
 # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA  
 #
 #                                                                            
 #
 
###############################################################################
+
+# Python module imports.
+import string
 
 # relax module imports.
 from bmrblib.nmr_star_dict_v3_1 import NMR_STAR_v3_1
@@ -72,6 +75,7 @@
 
         csa_list = []
         r_list = []
+        isotope_list = []
 
         s2_list = []
         s2f_list = []
@@ -102,6 +106,8 @@
                 raise RelaxError, "For the BMRB, the residue of spin '%s' 
must be named." % spin_id
             if spin.name == None:
                 raise RelaxError, "For the BMRB, the spin '%s' must be 
named." % spin_id
+            if spin.heteronuc_type == None:
+                raise RelaxError, "For the BMRB, the spin isotope type of 
'%s' must be specified." % spin_id
 
             # The molecule/residue/spin info.
             res_num_list.append(res_num)
@@ -111,6 +117,8 @@
             # Values.
             csa_list.append(spin.csa)
             r_list.append(spin.r)
+            isotope_list.append(int(string.strip(spin.heteronuc_type, 
string.ascii_letters)))
+
 
             # Model-free data.
             s2_list.append(spin.s2)
@@ -130,7 +138,7 @@
             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)
+        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)
 
         # 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)