r18130 - /trunk/specific_fns/n_state_model.py -- December 13, 2012 - 15:52

Author: bugman
Date: Thu Dec 13 15:52:23 2012
New Revision: 18130

URL: http://svn.gna.org/viewcvs/relax?rev=18130&view=rev
Log:
Bug fix for the N-state model with PCSs and the temperature or spectrometer 
frequency are not set.

Previously the missing value was set to 0 K or 1e-10 Hz, but this was causing 
optimisation to fail.
Now a RelaxError is produced if the value is missing and optimisation is 
attempted.


Modified:
    trunk/specific_fns/n_state_model.py

Modified: trunk/specific_fns/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_fns/n_state_model.py?rev=18130&r1=18129&r2=18130&view=diff
==============================================================================
--- trunk/specific_fns/n_state_model.py (original)
+++ trunk/specific_fns/n_state_model.py Thu Dec 13 15:52:23 2012
@@ -934,14 +934,18 @@
             # Get the temperature for the PCS constant.
             if align_id in cdp.temperature:
                 temp.append(cdp.temperature[align_id])
+
+            # The temperature must be given!
             else:
-                temp.append(0.0)
+                raise RelaxError("The experimental temperature for the 
alignment ID '%s' has not been set." % align_id)
 
             # Get the spectrometer frequency in Tesla units for the PCS 
constant.
             if align_id in cdp.frq:
                 frq.append(cdp.frq[align_id] * 2.0 * pi / g1H)
+
+            # The frequency must be given!
             else:
-                frq.append(1e-10)
+                raise RelaxError("The spectrometer frequency for the 
alignment ID '%s' has not been set." % align_id)
 
             # Spin loop.
             j = 0