r11029 - /1.3/test_suite/system_tests/scripts/diff_tensor_opt.py -- March 19, 2010 - 11:04

Author: bugman
Date: Fri Mar 19 11:04:28 2010
New Revision: 11029

URL: http://svn.gna.org/viewcvs/relax?rev=11029&view=rev
Log:
Removed the grid search and started optimisation of the ellipsoid diff tensor 
at the solution.


Modified:
    1.3/test_suite/system_tests/scripts/diff_tensor_opt.py

Modified: 1.3/test_suite/system_tests/scripts/diff_tensor_opt.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/diff_tensor_opt.py?rev=11029&r1=11028&r2=11029&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/diff_tensor_opt.py (original)
+++ 1.3/test_suite/system_tests/scripts/diff_tensor_opt.py Fri Mar 19 
11:04:28 2010
@@ -31,7 +31,7 @@
     relax_data.read('NOE', str(int(frq[i])), frq[i] * 1e6, 
'NOE.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
 
 # Setup other values.
-diffusion_tensor.init((1e-8, 0, 0, 0, 0, 0), fixed=False)
+diffusion_tensor.init((8.3333333333333335e-09, 15000000.0, 
0.33333333333333331, 1.0, 2.0, 0.5), fixed=False)
 value.set(1.02 * 1e-10, 'bond_length')
 value.set(-172 * 1e-6, 'csa')
 value.set('15N', 'heteronucleus')
@@ -41,5 +41,4 @@
 model_free.select_model(model='m0')
 
 # Optimisation.
-grid_search(inc=4)
 minimise('newton')