r18256 - /trunk/specific_fns/n_state_model.py -- January 22, 2013 - 09:56

Author: bugman
Date: Tue Jan 22 09:56:39 2013
New Revision: 18256

URL: http://svn.gna.org/viewcvs/relax?rev=18256&view=rev
Log:
Added checks to the N-state model for the paramagnetic centre optimisation.

Only simplex optimisation without constraints is allowed for the paramagnetic 
centre position as the
PCS gradients and Hessians are not yet implemented for the coordinate 
parameters.


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=18256&r1=18255&r2=18256&view=diff
==============================================================================
--- trunk/specific_fns/n_state_model.py (original)
+++ trunk/specific_fns/n_state_model.py Tue Jan 22 09:56:39 2013
@@ -2083,6 +2083,13 @@
             min_options = (min_algor,) + min_options
             min_algor = 'Method of Multipliers'
 
+        # Only allow simplex optimisation for the paramagnetic centre 
position optimisation (the PCS gradients and Hessians are not yet 
implemented).
+        if hasattr(cdp, 'paramag_centre_fixed') and not 
cdp.paramag_centre_fixed:
+            if min_algor != 'simplex':
+                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.")
+
         # Linear constraints.
         if constraints:
             A, b = self._linear_constraints(data_types=data_types, 
scaling_matrix=scaling_matrix)