r4438 - /branches/N_state_model/test_suite/system_tests/n_state_model.py -- January 07, 2008 - 17:31

Author: bugman
Date: Mon Jan  7 17:31:22 2008
New Revision: 4438

URL: http://svn.gna.org/viewcvs/relax?rev=4438&view=rev
Log:
Added a system/functional test for the N-state model.

This tests a very simple model, yet the test will include all elements of a 
normal analysis.


Modified:
    branches/N_state_model/test_suite/system_tests/n_state_model.py

Modified: branches/N_state_model/test_suite/system_tests/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/N_state_model/test_suite/system_tests/n_state_model.py?rev=4438&r1=4437&r2=4438&view=diff
==============================================================================
--- branches/N_state_model/test_suite/system_tests/n_state_model.py (original)
+++ branches/N_state_model/test_suite/system_tests/n_state_model.py Mon Jan  
7 17:31:22 2008
@@ -21,6 +21,7 @@
 
###############################################################################
 
 # Python module imports.
+from math import sqrt
 from unittest import TestCase
 
 # relax module imports.
@@ -37,3 +38,59 @@
 
 
 
+    def test_5_conf_xz(self):
+        """A 5-state model in the xz-plane (no pivotting of alpha).
+
+        The 5 states correspond to the Euler angles (z-y-z notation):
+            State 1:    {0, pi/4, 0}
+            State 2:    {0, pi/8, 0}
+            State 3:    {0, 0, 0}
+            State 4:    {0, -pi/8, 0}
+            State 5:    {0, -pi/4, 0}
+        """
+
+        # Create the data pipe.
+        self.relax.interpreter._Pipe.create('C domain', 'N-state')
+
+        # Load the C-terminal alignment tensors..
+        self.relax.interpreter._Align_tensor.init(tensor='chi1', 
params=(-1/2., -1/2.,  0.,   0.,     0.))
+        self.relax.interpreter._Align_tensor.init(tensor='chi2', 
params=(-1/8., -7/8.,  0.,   0.,     0.))
+        self.relax.interpreter._Align_tensor.init(tensor='chi3', 
params=(-1/8.,  1/16., 0.,   0.,    -15/16.))
+        self.relax.interpreter._Align_tensor.init(tensor='chi4', 
params=(7/16., -7/8.,  0.,   9/16.,  0.))
+        self.relax.interpreter._Align_tensor.init(tensor='chi5', 
params=(-1/2., -1/2.,  3/8., 0.,     0.))
+
+        # Calculate the singular values.
+        self.relax.interpreter._Align_tensor.svd(basis_set=0)
+        self.relax.interpreter._Align_tensor.svd(basis_set=1)
+
+        # Calculate the angles between the matrices.
+        self.relax.interpreter._Align_tensor.matrix_angles(basis_set=0)
+        self.relax.interpreter._Align_tensor.matrix_angles(basis_set=1)
+
+
+        # Create the data pipe.
+        self.relax.interpreter._Pipe.create('N domain', 'N-state')
+
+        # Load the N-terminal alignment tensors.
+        self.relax.interpreter._Align_tensor.init(tensor='chi1', 
params=(1/4.,   -1/2.,   0.,              3/4.,   0.))
+        self.relax.interpreter._Align_tensor.init(tensor='chi2', 
params=(7/16.,  -7/8.,   0.,              9/16.,  0.))
+        self.relax.interpreter._Align_tensor.init(tensor='chi3', 
params=(-1/32.,  1/16., -15/(16*sqrt(2)), 3/32., -15/(16*sqrt(2))))
+        self.relax.interpreter._Align_tensor.init(tensor='chi4', params=(1., 
    -7/8.,   0.,              0.,     0.))
+        self.relax.interpreter._Align_tensor.init(tensor='chi5', 
params=(1/4.,   -1/2.,   3/(8*sqrt(2)),   3/4.,  -3/(8*sqrt(2))))
+
+        # Calculate the singular values.
+        self.relax.interpreter._Align_tensor.svd(basis_set=0)
+        self.relax.interpreter._Align_tensor.svd(basis_set=1)
+
+        # Calculate the angles between the matrices.
+        self.relax.interpreter._Align_tensor.matrix_angles(basis_set=0)
+        self.relax.interpreter._Align_tensor.matrix_angles(basis_set=1)
+
+        # Grid search.
+        self.relax.interpreter._Grid_search(inc=11)
+
+        # Minimise.
+        self.relax.interpreter._Minimise('simplex')
+
+        # Finish.
+        self.relax.interpreter._Results.write(file='devnull', force=1)