r9833 - /branches/bmrb/generic_fns/relax_data.py -- October 28, 2009 - 12:01

Author: bugman
Date: Wed Oct 28 12:01:52 2009
New Revision: 9833

URL: http://svn.gna.org/viewcvs/relax?rev=9833&view=rev
Log:
The attached atom info is been sent into the BMRB NMR-STAR file.

This is used in the heteronuclear NOE saveframe.


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=9833&r1=9832&r2=9833&view=diff
==============================================================================
--- branches/bmrb/generic_fns/relax_data.py (original)
+++ branches/bmrb/generic_fns/relax_data.py Wed Oct 28 12:01:52 2009
@@ -36,6 +36,7 @@
 from generic_fns.mol_res_spin import create_spin, exists_mol_res_spin_data, 
generate_spin_id, get_molecule_names, return_spin, spin_index_loop, spin_loop
 from generic_fns import pipes
 from generic_fns import value
+from physical_constants import element_from_isotope, number_from_isotope
 from relax_errors import RelaxError, RelaxNoRiError, RelaxNoSequenceError, 
RelaxNoSpinError, RelaxRiError
 from relax_io import read_spin_data
 from relax_warnings import RelaxWarning
@@ -245,6 +246,9 @@
     atom_name_list = []
     isotope_list = []
     element_list = []
+    attached_atom_name_list = []
+    attached_isotope_list = []
+    attached_element_list = []
     relax_data_list = []
     relax_error_list = []
     for i in range(cdp.num_ri):
@@ -282,6 +286,11 @@
         res_name_list.append(str(res_name))
         atom_name_list.append(str(spin.name))
 
+        # The attached atom info.
+        attached_atom_name_list.append(str(spin.attached_atom))
+        attached_element_list.append(element_from_isotope(spin.proton_type))
+        
attached_isotope_list.append(str(number_from_isotope(spin.proton_type)))
+
         # The relaxation data.
         used_index = -ones(spin.num_ri)
         for i in range(len(spin.ri_labels)):
@@ -342,7 +351,7 @@
             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, 
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)
+        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, entity_ids_2=entity_ids, 
res_nums_2=res_num_list, res_names_2=res_name_list, 
atom_names_2=attached_atom_name_list, atom_types_2=attached_element_list, 
isotope_2=attached_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):