r20135 - /trunk/pipe_control/rdc.py -- June 14, 2013 - 19:07

Author: bugman
Date: Fri Jun 14 19:07:31 2013
New Revision: 20135

URL: http://svn.gna.org/viewcvs/relax?rev=20135&view=rev
Log:
The RDC back-calculation function now supports T = J+D values.


Modified:
    trunk/pipe_control/rdc.py

Modified: trunk/pipe_control/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/rdc.py?rev=20135&r1=20134&r2=20135&view=diff
==============================================================================
--- trunk/pipe_control/rdc.py (original)
+++ trunk/pipe_control/rdc.py Fri Jun 14 19:07:31 2013
@@ -118,6 +118,13 @@
         for id in align_ids:
             # The signed value.
             interatom.rdc_bc[id] = ave_rdc_tensor(dj, unit_vect, cdp.N, 
cdp.align_tensors[get_tensor_index(align_id=id)].A, weights=weights)
+
+            # T values.
+            if align_id in cdp.rdc_data_types and 
cdp.rdc_data_types[align_id] == 'T':
+                if not hasattr(interatom, 'j_coupling'):
+                    raise RelaxNoJError
+
+                interatom.rdc_bc[id] += interatom.j_coupling
 
             # The absolute value.
             if hasattr(interatom, 'absolute_rdc') and id in 
interatom.absolute_rdc.keys() and interatom.absolute_rdc[id]: