r18272 - /trunk/specific_fns/n_state_model.py -- January 23, 2013 - 16:22

Author: bugman
Date: Wed Jan 23 16:22:53 2013
New Revision: 18272

URL: http://svn.gna.org/viewcvs/relax?rev=18272&view=rev
Log:
Constraints are now allowed for the paramagnetic position optimisation in the 
N-state model.

This is because the gradients are implemented and functional.


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=18272&r1=18271&r2=18272&view=diff
==============================================================================
--- trunk/specific_fns/n_state_model.py (original)
+++ trunk/specific_fns/n_state_model.py Wed Jan 23 16:22:53 2013
@@ -2207,12 +2207,10 @@
             min_options = (min_algor,) + min_options
             min_algor = 'Method of Multipliers'
 
-        # Disallow Newton optimisation and other Hessian optimisers for the 
paramagnetic centre position optimisation (the PCS gradients and Hessians are 
not yet implemented).
+        # Disallow Newton optimisation and other Hessian optimisers for the 
paramagnetic centre position optimisation (the PCS Hessian is not yet 
implemented).
         if hasattr(cdp, 'paramag_centre_fixed') and not 
cdp.paramag_centre_fixed:
             if min_algor in ['newton']:
-                raise RelaxError("For the paramagnetic centre position, only 
simplex optimisation is allowed as the PCS gradients and Hessians are not yet 
implemented.")
-            if constraints:
-                raise RelaxError("For the paramagnetic centre position, 
constrains are not allowed as the PCS gradients and Hessians are not yet 
implemented.")
+                raise RelaxError("For the paramagnetic centre position, as 
the Hessians are not yet implemented Newton optimisation cannot be 
performed.")
 
         # Linear constraints.
         if constraints: