r18244 - /trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- January 21, 2013 - 21:01

Author: bugman
Date: Mon Jan 21 21:01:41 2013
New Revision: 18244

URL: http://svn.gna.org/viewcvs/relax?rev=18244&view=rev
Log:
Activated the Monte Carlo simulations in the metal_pos_opt.py system test 
script.

This is to test the combination of Monte Carlo simulations and paramagnetic 
centre position
optimisation.


Modified:
    trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py

Modified: trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py?rev=18244&r1=18243&r2=18244&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py 
(original)
+++ trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py Mon 
Jan 21 21:01:41 2013
@@ -13,7 +13,7 @@
 
 # Set up.
 NUM_STR = 3
-SIMS = False
+SIMS = True
 
 # Path of the alignment data and structure.
 DATA_PATH = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'align_data'+sep+'metal_pos_opt'
@@ -148,7 +148,11 @@
 
 # Monte Carlo simulations.
 if SIMS:
-    self._execute_uf(uf_name='monte_carlo.setup', num=3)
+    # Set up the errors needed for the simulations.
+    self._execute_uf(uf_name='rdc.set_errors', sd=1.0)
+    self._execute_uf(uf_name='pcs.set_errors', sd=0.1)
+
+    self._execute_uf(uf_name='monte_carlo.setup', number=3)
     self._execute_uf(uf_name='monte_carlo.create_data')
     self._execute_uf(uf_name='monte_carlo.initial_values')
     self._execute_uf('simplex', constraints=False, max_iter=500, 
uf_name='minimise')