r11032 - in /1.3/test_suite/system_tests: ./ scripts/diff_tensor/ -- March 19, 2010 - 14:17

Author: bugman
Date: Fri Mar 19 14:17:01 2010
New Revision: 11032

URL: http://svn.gna.org/viewcvs/relax?rev=11032&view=rev
Log:
Shifted the diffusion tensor optimisation system test to be specific to the 
ellipsoid.


Added:
    1.3/test_suite/system_tests/scripts/diff_tensor/ellipsoid_opt.py
      - copied unchanged from r11031, 
1.3/test_suite/system_tests/scripts/diff_tensor/diff_tensor_opt.py
Removed:
    1.3/test_suite/system_tests/scripts/diff_tensor/diff_tensor_opt.py
Modified:
    1.3/test_suite/system_tests/diffusion_tensor.py

Modified: 1.3/test_suite/system_tests/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/diffusion_tensor.py?rev=11032&r1=11031&r2=11032&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/diffusion_tensor.py (original)
+++ 1.3/test_suite/system_tests/diffusion_tensor.py Fri Mar 19 14:17:01 2010
@@ -258,16 +258,6 @@
         self.interpreter.diffusion_tensor.delete()
 
 
-    def test_diff_tensor_opt(self):
-        """Check that the diffusion tensor optimisation to relaxation data 
is ok."""
-
-        # Reset the relax data storage object.
-        ds.__reset__()
-
-        # Execute the script.
-        self.interpreter.run(script_file=__main__.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'diff_tensor'+sep+'diff_tensor_opt.py')
-
-
     def test_display(self):
         """The user function diffusion_tensor.display()."""
 
@@ -438,3 +428,13 @@
 
         # Check the ellipsoid.
         self.check_ellipsoid(Dx, Dy, Dz, Diso, Da, Dr, alpha, beta, gamma, 
D, D_prime, R)
+
+
+    def test_opt_ellipsoid(self):
+        """Check that the ellipsoid diffusion tensor optimisation functions 
correctly."""
+
+        # Reset the relax data storage object.
+        ds.__reset__()
+
+        # Execute the script.
+        self.interpreter.run(script_file=__main__.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'diff_tensor'+sep+'ellipsoid_opt.py')

Removed: 1.3/test_suite/system_tests/scripts/diff_tensor/diff_tensor_opt.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/diff_tensor/diff_tensor_opt.py?rev=11031&view=auto
==============================================================================
--- 1.3/test_suite/system_tests/scripts/diff_tensor/diff_tensor_opt.py 
(original)
+++ 1.3/test_suite/system_tests/scripts/diff_tensor/diff_tensor_opt.py 
(removed)
@@ -1,44 +1,0 @@
-"""Script for testing diffusion tensor optimisation."""
-
-# Python module imports.
-import __main__
-from numpy import array, float64
-from os import sep
-import sys
-
-
-# A data pipe.
-pipe.create('diff_opt', 'mf')
-
-# Path of the files.
-path = __main__.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'ellipsoid'+sep+'diffusion_tensor'
-
-# 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)):
-    relax_data.read('R1', str(int(frq[i])), frq[i] * 1e6, 
'R1.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
-    relax_data.read('R2', str(int(frq[i])), frq[i] * 1e6, 
'R2.%s.out'%str(int(frq[i])), dir=path, res_num_col=1, data_col=2, 
error_col=3)
-    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((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')
-value.set('1H', 'proton')
-
-# Select the model-free model.
-model_free.select_model(model='m0')
-
-# Optimisation.
-minimise('newton')