r18055 - /trunk/generic_fns/rdc.py -- November 30, 2012 - 14:00

Author: bugman
Date: Fri Nov 30 14:00:58 2012
New Revision: 18055

URL: http://svn.gna.org/viewcvs/relax?rev=18055&view=rev
Log:
The rdc.back_calc user function now handles absolute RDCs.


Modified:
    trunk/generic_fns/rdc.py

Modified: trunk/generic_fns/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/rdc.py?rev=18055&r1=18054&r2=18055&view=diff
==============================================================================
--- trunk/generic_fns/rdc.py (original)
+++ trunk/generic_fns/rdc.py Fri Nov 30 14:00:58 2012
@@ -116,7 +116,12 @@
 
         # Calculate the RDCs.
         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(id)].A, weights=weights)
+
+            # The absolute value.
+            if id in interatom.absolute_rdc.keys() and 
interatom.absolute_rdc[id]:
+                interatom.rdc_bc[id] = abs(interatom.rdc_bc[id])
 
 
 def convert(value, align_id, to_intern=False):