r21425 - /trunk/pipe_control/rdc.py -- November 13, 2013 - 16:51

Author: bugman
Date: Wed Nov 13 16:51:00 2013
New Revision: 21425

URL: http://svn.gna.org/viewcvs/relax?rev=21425&view=rev
Log:
An RDC error of 0.0 will now deselect the corresponding interatomic data 
container.

This can be used for simpler pseudo-atom handling.


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=21425&r1=21424&r2=21425&view=diff
==============================================================================
--- trunk/pipe_control/rdc.py (original)
+++ trunk/pipe_control/rdc.py Wed Nov 13 16:51:00 2013
@@ -676,16 +676,18 @@
             warn(RelaxWarning("The spin ID '%s' cannot be found in the 
current data pipe, skipping the data %s." % (spin_id2, line)))
             continue
 
-        # Test the error value (cannot be 0.0).
-        if error == 0.0:
-            raise RelaxError("An invalid error value of zero has been 
encountered.")
-
         # Get the interatomic data container.
         interatom = return_interatom(spin_id1, spin_id2)
 
         # Create the container if needed.
         if interatom == None:
             interatom = create_interatom(spin_id1=spin_id1, 
spin_id2=spin_id2)
+
+        # Test the error value (a value of 0.0 will cause the interatomic 
container to be deselected).
+        if error == 0.0:
+            interatom.select = False
+            warn(RelaxWarning("An error value of zero has been encountered, 
deselecting the interatomic container between spin '%s' and '%s'." % 
(spin_id1, spin_id2)))
+            continue
 
         # Store the data type as global data (need for the conversion of RDC 
data).
         if not hasattr(interatom, 'rdc_data_types'):