r14850 - /1.3/test_suite/system_tests/scripts/n_state_model/metal_pos_opt.py -- October 12, 2011 - 17:50

Author: bugman
Date: Wed Oct 12 17:50:04 2011
New Revision: 14850

URL: http://svn.gna.org/viewcvs/relax?rev=14850&view=rev
Log:
Added some optimisation speed ups to the metal_pos_opt.py N-state model 
system test script.

These are to allow the test to complete in a reasonable time.


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=14850&r1=14849&r2=14850&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 17:50:04 2011
@@ -42,10 +42,16 @@
 value.set('1H', 'proton', spin_id="@C*")
 
 # Set the paramagnetic centre.
-paramag.centre([ -14.8,    0.9,    0.2])
+paramag.centre([ -14.843,    0.967,    0.269])
 
 # File list.
 align_list = ['Dy', 'Tb', 'Tm', 'Er']
+
+# Set the tensors.
+align_tensor.init(tensor=align_list[0], params=( 1.42219822168827662867e-04, 
-1.44543001566521341940e-04, -7.07796211648713973798e-04, 
-6.01619494082773244303e-04,  2.02008007072950861996e-04), param_types=2)
+align_tensor.init(tensor=align_list[1], params=( 3.56720663040924505435e-04, 
-2.68385787902088840916e-04, -1.69361406642305853832e-04,  
1.71873715515064501074e-04, -3.05790155096090983822e-04), param_types=2)
+align_tensor.init(tensor=align_list[2], params=( 2.32088908680377300801e-07, 
 2.08076808579168379617e-06, -2.21735465435989729223e-06, 
-3.74311563209448033818e-06, -2.40784858070560310370e-06), param_types=2)
+align_tensor.init(tensor=align_list[3], params=(-2.62495279588228071048e-04, 
 7.35617367964106275147e-04,  6.39754192258981332648e-05,  
6.27880171180572523460e-05,  2.01197582457700226708e-04), param_types=2)
 
 # Load the RDCs and PCSs.
 for i in xrange(len(align_list)):
@@ -65,8 +71,7 @@
     n_state_model.select_model('fixed')
 
     # Minimisation.
-    grid_search(inc=3)
-    minimise('newton', constraints=False)
+    minimise('newton', constraints=False, max_iter=500)
 
     # Fix the tensor.
     align_tensor.fix(id=align_list[i])
@@ -80,7 +85,7 @@
 # Optimise the Ln3+ position.
 x, y, z = cdp.paramagnetic_centre
 paramag.centre(fix=False)
-minimise('simplex', constraints=False)
+minimise('simplex', constraints=False, max_iter=500)
 
 # Check that the metal moved.
 print("\nOriginal position: [%.3f, %.3f, %.3f]" % (x, y, z))
@@ -98,7 +103,7 @@
 paramag.centre(fix=True)
 for i in xrange(len(align_list)):
     align_tensor.fix(id=align_list[i], fixed=False)
-    minimise('newton', constraints=False)
+    minimise('newton', constraints=False, max_iter=500)
     align_tensor.fix(id=align_list[i], fixed=True)
 
 # Print out.
@@ -110,7 +115,7 @@
 # Optimise everything.
 align_tensor.fix(fixed=False)
 paramag.centre(fix=False)
-minimise('simplex', constraints=False)
+minimise('simplex', constraints=False, max_iter=500)
 
 # Monte Carlo simulations.
 monte_carlo.setup(3)