r9226 - /1.3/test_suite/system_tests/scripts/omp_model_free.py -- July 14, 2009 - 14:11

Author: bugman
Date: Tue Jul 14 14:11:19 2009
New Revision: 9226

URL: http://svn.gna.org/viewcvs/relax?rev=9226&view=rev
Log:
Extended the OMP model-free system test to run MC sims for the diffusion 
tensor.


Modified:
    1.3/test_suite/system_tests/scripts/omp_model_free.py

Modified: 1.3/test_suite/system_tests/scripts/omp_model_free.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/omp_model_free.py?rev=9226&r1=9225&r2=9226&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/omp_model_free.py (original)
+++ 1.3/test_suite/system_tests/scripts/omp_model_free.py Tue Jul 14 14:11:19 
2009
@@ -118,6 +118,27 @@
         ds['final'].mol[0].res[1].spin[0].te_sim[2] = 200*1e-9
 
         # Finish the MC sims.
+        eliminate()
+        monte_carlo.error_analysis()
+
+        # Write the final results.
+        results.write(file='devnull', force=True)
+
+
+        # Another test - MC sims of the diffusion tensor.
+        #################################################
+
+        # Unfix all parameters (to switch to the global models).
+        fix('all', fixed=False)
+
+        # Fix the spins.
+        fix('all_spins')
+
+        # Monte Carlo simulations.
+        monte_carlo.setup(number=MC_NUM)
+        monte_carlo.create_data()
+        monte_carlo.initial_values()
+        minimise(MIN_ALGOR)
         eliminate()
         monte_carlo.error_analysis()