r18274 - /trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- January 23, 2013 - 16:48

Author: bugman
Date: Wed Jan 23 16:48:37 2013
New Revision: 18274

URL: http://svn.gna.org/viewcvs/relax?rev=18274&view=rev
Log:
Modified the N-state model metal_pos_opt.py system test script.

This is to test optimisation with the new paramagnetic position gradients.


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

Modified: trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py?rev=18274&r1=18273&r2=18274&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py 
(original)
+++ trunk/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py Wed 
Jan 23 16:48:37 2013
@@ -98,8 +98,8 @@
 # Exact position check.
 self._execute_uf(uf_name='paramag.centre', fix=False)
 self._execute_uf(uf_name='calc')
+print("Chi2: %s" % cdp.chi2)
 if cdp.chi2 > 1e-15:
-    print("Chi2: %s" % cdp.chi2)
     raise RelaxError("The chi2 value must be zero here!")
 
 # Shift the metal.
@@ -109,13 +109,14 @@
 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]))
 self._execute_uf(uf_name='calc')
+print("Chi2: %s" % cdp.chi2)
 if cdp.chi2 < 1e-15:
-    print("Chi2: %s" % cdp.chi2)
     raise RelaxError("The chi2 value cannot be zero here!")
 
 # Optimise the Ln3+ position.
 x, y, z = cdp.paramagnetic_centre
-self._execute_uf('simplex', constraints=False, max_iter=500, 
uf_name='minimise', verbosity=2)
+#self._execute_uf(uf_name='n_state_model.select_model', model='population')
+self._execute_uf('bfgs', constraints=False, max_iter=500, 
uf_name='minimise', verbosity=1)
 
 # Check that the metal moved.
 print("\nOriginal position: [%.3f, %.3f, %.3f]" % (x, y, z))
@@ -147,7 +148,7 @@
 # Optimise everything.
 self._execute_uf(uf_name='align_tensor.fix', fixed=False)
 self._execute_uf(uf_name='paramag.centre', fix=False)
-self._execute_uf('simplex', constraints=False, max_iter=50, 
uf_name='minimise')
+self._execute_uf('bfgs', constraints=False, max_iter=50, uf_name='minimise')
 
 # Monte Carlo simulations.
 if SIMS:
@@ -158,7 +159,7 @@
     self._execute_uf(uf_name='monte_carlo.setup', number=3)
     self._execute_uf(uf_name='monte_carlo.create_data')
     self._execute_uf(uf_name='monte_carlo.initial_values')
-    self._execute_uf('simplex', constraints=False, max_iter=500, 
uf_name='minimise')
+    self._execute_uf('bfgs', constraints=False, max_iter=5, 
uf_name='minimise')
     self._execute_uf(uf_name='monte_carlo.error_analysis')
 
 # Write out a results file.