r14860 - /1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- October 12, 2011 - 18:54

Author: bugman
Date: Wed Oct 12 18:54:49 2011
New Revision: 14860

URL: http://svn.gna.org/viewcvs/relax?rev=14860&view=rev
Log:
Fix for the position checking in the metal_pos_opt.py 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=14860&r1=14859&r2=14860&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 18:54:49 2011
@@ -100,6 +100,7 @@
 # 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]))
+x, y, z = cdp.paramagnetic_centre
 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()
@@ -108,7 +109,6 @@
     raise RelaxError("The chi2 value cannot be zero here!")
 
 # Optimise the Ln3+ position.
-x, y, z = cdp.paramagnetic_centre
 minimise('simplex', constraints=False, max_iter=500)
 
 # Check that the metal moved.