r14862 - in /1.3/test_suite/system_tests: n_state_model.py scripts/n_state_model/metal_pos_opt.py -- October 12, 2011 - 19:01

Author: bugman
Date: Wed Oct 12 19:01:27 2011
New Revision: 14862

URL: http://svn.gna.org/viewcvs/relax?rev=14862&view=rev
Log:
More fixes and improvements to the test_metal_pos_opt() system test.


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

Modified: 1.3/test_suite/system_tests/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/n_state_model.py?rev=14862&r1=14861&r2=14862&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/n_state_model.py (original)
+++ 1.3/test_suite/system_tests/n_state_model.py Wed Oct 12 19:01:27 2011
@@ -367,9 +367,9 @@
         self.interpreter.run(script_file=status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'metal_pos_opt.py')
 
         # Check the metal position.
-        self.assertAlmostEqual(cdp.paramag_centre[0], -14.845)
-        self.assertAlmostEqual(cdp.paramag_centre[1], 0.969)
-        self.assertAlmostEqual(cdp.paramag_centre[2], 0.265)
+        self.assertAlmostEqual(cdp.paramagnetic_centre[0], -14.845)
+        self.assertAlmostEqual(cdp.paramagnetic_centre[1], 0.969)
+        self.assertAlmostEqual(cdp.paramagnetic_centre[2], 0.265)
 
         # The actual tensors.
         A_5D = []

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=14862&r1=14861&r2=14862&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 19:01:27 2011
@@ -100,7 +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]))
-cdp.paramagnetic_centre[0] = cdp.paramagnetic_centre[0] + 0.2
+cdp.paramagnetic_centre[0] = cdp.paramagnetic_centre[0] + 0.02
 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:
@@ -114,7 +114,7 @@
 # Check that the metal moved.
 print("\nOriginal position: [%.3f, %.3f, %.3f]" % (x, y, z))
 print("New position:      [%.3f, %.3f, %.3f]\n" % 
(cdp.paramagnetic_centre[0], cdp.paramagnetic_centre[1], 
cdp.paramagnetic_centre[2]))
-if "%.3f" % x == "%.3f" % cdp.paramagnetic_centre[0] or "%.3f" % y == "%.3f" 
% cdp.paramagnetic_centre[1] or "%.3f" % z == "%.3f" % 
cdp.paramagnetic_centre[2]:
+if "%.3f" % x == "%.3f" % cdp.paramagnetic_centre[0] and "%.3f" % y == 
"%.3f" % cdp.paramagnetic_centre[1] and "%.3f" % z == "%.3f" % 
cdp.paramagnetic_centre[2]:
     raise RelaxError("The metal position has not been optimised!")
 
 # Print out.
@@ -139,14 +139,14 @@
 # Optimise everything.
 align_tensor.fix(fixed=False)
 paramag.centre(fix=False)
-minimise('simplex', constraints=False, max_iter=500)
+minimise('simplex', constraints=False, max_iter=50)
 
-# Monte Carlo simulations.
-monte_carlo.setup(3)
-monte_carlo.create_data()
-monte_carlo.initial_values()
-minimise('simplex', constraints=False, max_iter=500)
-monte_carlo.error_analysis()
+## Monte Carlo simulations.
+#monte_carlo.setup(3)
+#monte_carlo.create_data()
+#monte_carlo.initial_values()
+#minimise('simplex', constraints=False, max_iter=500)
+#monte_carlo.error_analysis()
 
 # Write out a results file.
 results.write('devnull', force=True)