r14852 - /1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- October 12, 2011 - 17:56

Author: bugman
Date: Wed Oct 12 17:56:04 2011
New Revision: 14852

URL: http://svn.gna.org/viewcvs/relax?rev=14852&view=rev
Log:
Added some more checks into the metal_pos_opt.py N-state model 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=14852&r1=14851&r2=14852&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 17:56:04 2011
@@ -42,7 +42,7 @@
 value.set('1H', 'proton', spin_id="@C*")
 
 # Set the paramagnetic centre.
-paramag.centre([ -14.843,    0.967,    0.269])
+paramag.centre([ -14.845,    0.969,    0.265])
 
 # File list.
 align_list = ['Dy', 'Tb', 'Tm', 'Er']
@@ -69,6 +69,14 @@
 
     # Set up the model.
     n_state_model.select_model('fixed')
+
+    # Calculate.
+    calc()
+
+    # Check that the chi2 is zero!
+    if cdp.chi2 != 0.0:
+        print "Chi2: %s" % cdp.chi2
+        raise RelaxError("The chi2 value must be zero here!")
 
     # Minimisation.
     minimise('newton', constraints=False, max_iter=500)