r14858 - /1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- October 12, 2011 - 18:31

Author: bugman
Date: Wed Oct 12 18:31:16 2011
New Revision: 14858

URL: http://svn.gna.org/viewcvs/relax?rev=14858&view=rev
Log:
Added a check that the chi2 value is no longer zero if the Ln3+ is moved in 
the metal_pos_opt.py test.


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=14858&r1=14857&r2=14858&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 18:31:16 2011
@@ -97,8 +97,17 @@
     print "Chi2: %s" % cdp.chi2
     raise RelaxError("The chi2 value must be zero here!")
 
+# Shift the metal.
+print("\nShifting the Ln3+ position.")
+print("Original position: [%.3f, %.3f, %.3f]" % (cdp.paramagnetic_centre[0], 
cdp.paramagnetic_centre[1], cdp.paramagnetic_centre[2]))
+cdp.paramagnetic_centre[0] = cdp.paramagnetic_centre[0] + 0.2
+print("Shifted position:  [%.3f, %.3f, %.3f]\n" % 
(cdp.paramagnetic_centre[0], cdp.paramagnetic_centre[1], 
cdp.paramagnetic_centre[2]))
+calc()
+if cdp.chi2 < 1e-15:
+    print "Chi2: %s" % cdp.chi2
+    raise RelaxError("The chi2 value cannot be zero here!")
+
 # Optimise the Ln3+ position.
-cdp.paramagnetic_centre[0] += 0.002
 x, y, z = cdp.paramagnetic_centre
 minimise('simplex', constraints=False, max_iter=500)