r14857 - /1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- October 12, 2011 - 18:22

Author: bugman
Date: Wed Oct 12 18:22:29 2011
New Revision: 14857

URL: http://svn.gna.org/viewcvs/relax?rev=14857&view=rev
Log:
Added another chi2 of zero check to the metal_pos_opt.py system test script.


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=14857&r1=14856&r2=14857&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 18:22:29 2011
@@ -90,9 +90,16 @@
 print "# Ln3+ position optimisation #"
 print "##############################\n\n\n"
 
+# Exact position check.
+paramag.centre(fix=False)
+calc()
+if cdp.chi2 > 1e-15:
+    print "Chi2: %s" % cdp.chi2
+    raise RelaxError("The chi2 value must be zero here!")
+
 # Optimise the Ln3+ position.
+cdp.paramagnetic_centre[0] += 0.002
 x, y, z = cdp.paramagnetic_centre
-paramag.centre(fix=False)
 minimise('simplex', constraints=False, max_iter=500)
 
 # Check that the metal moved.