r17056 - /branches/interatomic/generic_fns/rdc.py -- June 25, 2012 - 16:47

Author: bugman
Date: Mon Jun 25 16:47:53 2012
New Revision: 17056

URL: http://svn.gna.org/viewcvs/relax?rev=17056&view=rev
Log:
A few small changes to the spin IDs used and the print out from the rdc.read 
user function.


Modified:
    branches/interatomic/generic_fns/rdc.py

Modified: branches/interatomic/generic_fns/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/rdc.py?rev=17056&r1=17055&r2=17056&view=diff
==============================================================================
--- branches/interatomic/generic_fns/rdc.py (original)
+++ branches/interatomic/generic_fns/rdc.py Mon Jun 25 16:47:53 2012
@@ -502,17 +502,25 @@
                 warn(RelaxWarning("The error value of the line %s is 
invalid." % line))
                 continue
 
+        # Get the spins.
+        spin1 = return_spin(spin_id1)
+        spin2 = return_spin(spin_id2)
+
         # Check the spin IDs.
-        if not return_spin(spin_id1):
+        if not spin1:
             warn(RelaxWarning("The spin ID '%s' cannot be found in the 
current data pipe, skipping the data %s." % (spin_id1, line)))
             continue
-        if not return_spin(spin_id2):
+        if not spin2:
             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.")
+
+        # Remap the spin IDs.
+        spin_id1 = spin1._spin_ids[0]
+        spin_id2 = spin2._spin_ids[0]
 
         # Get the interatomic data container.
         interatom = return_interatom(spin_id1, spin_id2)
@@ -557,6 +565,7 @@
         raise RelaxError("No RDC data could be extracted.")
 
     # Print out.
+    print("The following RDCs have been loaded into the relax data store:\n")
     write_data(out=sys.stdout, headings=["Spin_ID1", "Spin_ID2", "Value", 
"Error"], data=data)
 
     # Initialise some global structures.