r14842 - /1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- October 12, 2011 - 16:40

Author: bugman
Date: Wed Oct 12 16:40:56 2011
New Revision: 14842

URL: http://svn.gna.org/viewcvs/relax?rev=14842&view=rev
Log:
Updated the metal_pos_opt.py N-state model system test script to catch 
another code design problem.


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

Modified: 1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py?rev=14842&r1=14841&r2=14842&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py Wed 
Oct 12 16:40:56 2011
@@ -74,8 +74,16 @@
 paramag.centre(fix=False)
 minimise('simplex', constraints=False)
 
+# Optimise each tensor again, one by one.
+paramag.centre(fix=True)
+for i in xrange(len(align_list)):
+    align_tensor.fix(id=align_list[i], fixed=False)
+    minimise('newton', constraints=False)
+    align_tensor.fix(id=align_list[i], fixed=True)
+
 # Optimise everything.
 align_tensor.fix(fixed=False)
+paramag.centre(fix=False)
 minimise('simplex', constraints=False)
 
 # Monte Carlo simulations.