r18265 - /trunk/maths_fns/n_state_model.py -- January 23, 2013 - 11:08

Author: bugman
Date: Wed Jan 23 11:08:10 2013
New Revision: 18265

URL: http://svn.gna.org/viewcvs/relax?rev=18265&view=rev
Log:
Added a RelaxError to the N-state model Hessian for the optimisation of the 
paramagnetic position.

This is because these equations are not derived or coded yet.


Modified:
    trunk/maths_fns/n_state_model.py

Modified: trunk/maths_fns/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/maths_fns/n_state_model.py?rev=18265&r1=18264&r2=18265&view=diff
==============================================================================
--- trunk/maths_fns/n_state_model.py (original)
+++ trunk/maths_fns/n_state_model.py Wed Jan 23 11:08:10 2013
@@ -1100,6 +1100,10 @@
                             self.d2deltaij_theta[pc_index, i*5+3, 
align_index, j] = self.d2deltaij_theta[align_index*5+3, pc_index, 
align_index, j] = pcs_tensor(self.pcs_const[align_index, j, c], 
self.paramag_unit_vect[j, c], self.dA[3])
                             self.d2deltaij_theta[pc_index, i*5+4, 
align_index, j] = self.d2deltaij_theta[align_index*5+4, pc_index, 
align_index, j] = pcs_tensor(self.pcs_const[align_index, j, c], 
self.paramag_unit_vect[j, c], self.dA[4])
 
+            # Construct the paramagnetic centre c partial derivative 
components for the PCS.
+            if not self.centre_fixed:
+                raise RelaxError("The Hessian equations for optimising the 
paramagnetic centre position are not yet implemented.")
+
             # Construct the chi-squared Hessian element for parameters j and 
k, alignment i.
             for j in range(self.total_num_params):
                 for k in range(self.total_num_params):