r18249 - /trunk/test_suite/system_tests/n_state_model.py -- January 21, 2013 - 21:30

Author: bugman
Date: Mon Jan 21 21:30:10 2013
New Revision: 18249

URL: http://svn.gna.org/viewcvs/relax?rev=18249&view=rev
Log:
Modified the N_state_model.test_mc_sim_failure to demonstrate a failure in 
paramagnetic centre code.

The failure is for the combination of paramagnetic centre optimisation and 
Monte Carlo simulations.


Modified:
    trunk/test_suite/system_tests/n_state_model.py

Modified: trunk/test_suite/system_tests/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/n_state_model.py?rev=18249&r1=18248&r2=18249&view=diff
==============================================================================
--- trunk/test_suite/system_tests/n_state_model.py (original)
+++ trunk/test_suite/system_tests/n_state_model.py Mon Jan 21 21:30:10 2013
@@ -477,6 +477,14 @@
         self.interpreter.minimise('newton', constraints=False)
         self.interpreter.monte_carlo.error_analysis()
 
+        # Activate the optimisation of the paramagnetic centre position and 
try again.
+        self.interpreter.param_centre.fix(fixed=False)
+        self.interpreter.monte_carlo.setup(number=3)
+        self.interpreter.monte_carlo.create_data()
+        self.interpreter.monte_carlo.initial_values()
+        self.interpreter.minimise('newton', constraints=False)
+        self.interpreter.monte_carlo.error_analysis()
+
 
     def test_metal_pos_opt(self):
         """Test a certain algorithm for the optimisation of the lanthanide 
position using RDCs and PCSs (with missing data)."""