r11026 - /1.3/test_suite/system_tests/scripts/diff_tensor_opt.py -- March 18, 2010 - 19:52

Author: bugman
Date: Thu Mar 18 19:52:27 2010
New Revision: 11026

URL: http://svn.gna.org/viewcvs/relax?rev=11026&view=rev
Log:
The diffusion tensor optimisation script now optimises.


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=11026&r1=11025&r2=11026&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 Thu Mar 18 
19:52:27 2010
@@ -16,6 +16,13 @@
 # Load the sequence.
 sequence.read('NOE.500.out', dir=path, res_num_col=1)
 
+# Load a PDB file.
+structure.read_pdb('uniform.pdb', dir=path)
+
+# Set the spin name and then load the NH vectors.
+spin.name(name='N')
+structure.vectors(spin_id='@N', attached='H*', ave=False)
+
 # Load the relaxation data.
 frq = array([500, 600, 700, 800], float64)
 for i in range(len(frq)):
@@ -32,3 +39,7 @@
 
 # Select the model-free model.
 model_free.select_model(model='m0')
+
+# Optimisation.
+grid_search(inc=4)
+minimise('newton')