Author: bugman
Date: Sun Sep 14 11:33:37 2014
New Revision: 25815
URL: http://svn.gna.org/viewcvs/relax?rev=25815&view=rev
Log:
Alphabetical ordering of most of the Frame_order system tests.
Modified:
branches/frame_order_cleanup/test_suite/system_tests/frame_order.py
Modified: branches/frame_order_cleanup/test_suite/system_tests/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/frame_order.py?rev=25815&r1=25814&r2=25815&view=diff
==============================================================================
--- branches/frame_order_cleanup/test_suite/system_tests/frame_order.py
(original)
+++ branches/frame_order_cleanup/test_suite/system_tests/frame_order.py Sun Sep
14 11:33:37 2014
@@ -333,8 +333,8 @@
self.assertAlmostEqual(cdp.eigen_gamma, gamma)
- def test_axis_perm_x_le_z_le_y_permB(self):
- """Test the operation of the frame_order.permute_axes user function
for permutation 'B' when x <= z <= y."""
+ def test_axis_perm_x_le_z_le_y_permA(self):
+ """Test the operation of the frame_order.permute_axes user function
for permutation 'A' when x <= z <= y."""
# Reset.
self.interpreter.reset()
@@ -354,6 +354,49 @@
orig_eigen_gamma = cdp.eigen_gamma
# Permute the axes.
+ self.interpreter.frame_order.permute_axes('A')
+
+ # Checks of the cone opening angle permutations.
+ self.assertEqual(cdp.cone_theta_x, 1.0)
+ self.assertEqual(cdp.cone_theta_y, 2.0)
+ self.assertEqual(cdp.cone_sigma_max, 3.0)
+
+ # The optimised Eigenframe.
+ frame = array([[ 0.519591643135168, -0.302150522797118,
-0.799205596800676],
+ [ 0.62357991685585 , -0.505348769456744,
0.596465177946379],
+ [-0.584099830232939, -0.808286881485765,
-0.074159999594586]], float64)
+
+ # Manually permute the frame, and then obtain the Euler angles.
+ frame_new = transpose(array([-frame[:, 2], frame[:, 1], frame[:, 0]],
float64))
+ alpha, beta, gamma = R_to_euler_zyz(frame_new)
+
+ # Check the Eigenframe Euler angles.
+ self.assertAlmostEqual(cdp.eigen_alpha, alpha)
+ self.assertAlmostEqual(cdp.eigen_beta, beta)
+ self.assertAlmostEqual(cdp.eigen_gamma, gamma)
+
+
+ def test_axis_perm_x_le_z_le_y_permB(self):
+ """Test the operation of the frame_order.permute_axes user function
for permutation 'B' when x <= z <= y."""
+
+ # Reset.
+ self.interpreter.reset()
+
+ # Load the state file.
+ data_path = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'frame_order'+sep+'axis_permutations'
+ self.interpreter.state.load(data_path+sep+'cam_pseudo_ellipse')
+
+ # Change the original parameters.
+ cdp.cone_theta_x = orig_cone_theta_x = 1.0
+ cdp.cone_theta_y = orig_cone_theta_y = 3.0
+ cdp.cone_sigma_max = orig_cone_sigma_max = 2.0
+
+ # Store the original parameters.
+ orig_eigen_alpha = cdp.eigen_alpha
+ orig_eigen_beta = cdp.eigen_beta
+ orig_eigen_gamma = cdp.eigen_gamma
+
+ # Permute the axes.
self.interpreter.frame_order.permute_axes('B')
# Checks of the cone opening angle permutations.
@@ -368,49 +411,6 @@
# Manually permute the frame, and then obtain the Euler angles.
frame_new = transpose(array([frame[:, 0], -frame[:, 2], frame[:, 1]],
float64))
- alpha, beta, gamma = R_to_euler_zyz(frame_new)
-
- # Check the Eigenframe Euler angles.
- self.assertAlmostEqual(cdp.eigen_alpha, alpha)
- self.assertAlmostEqual(cdp.eigen_beta, beta)
- self.assertAlmostEqual(cdp.eigen_gamma, gamma)
-
-
- def test_axis_perm_x_le_z_le_y_permA(self):
- """Test the operation of the frame_order.permute_axes user function
for permutation 'A' when x <= z <= y."""
-
- # Reset.
- self.interpreter.reset()
-
- # Load the state file.
- data_path = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'frame_order'+sep+'axis_permutations'
- self.interpreter.state.load(data_path+sep+'cam_pseudo_ellipse')
-
- # Change the original parameters.
- cdp.cone_theta_x = orig_cone_theta_x = 1.0
- cdp.cone_theta_y = orig_cone_theta_y = 3.0
- cdp.cone_sigma_max = orig_cone_sigma_max = 2.0
-
- # Store the original parameters.
- orig_eigen_alpha = cdp.eigen_alpha
- orig_eigen_beta = cdp.eigen_beta
- orig_eigen_gamma = cdp.eigen_gamma
-
- # Permute the axes.
- self.interpreter.frame_order.permute_axes('A')
-
- # Checks of the cone opening angle permutations.
- self.assertEqual(cdp.cone_theta_x, 1.0)
- self.assertEqual(cdp.cone_theta_y, 2.0)
- self.assertEqual(cdp.cone_sigma_max, 3.0)
-
- # The optimised Eigenframe.
- frame = array([[ 0.519591643135168, -0.302150522797118,
-0.799205596800676],
- [ 0.62357991685585 , -0.505348769456744,
0.596465177946379],
- [-0.584099830232939, -0.808286881485765,
-0.074159999594586]], float64)
-
- # Manually permute the frame, and then obtain the Euler angles.
- frame_new = transpose(array([-frame[:, 2], frame[:, 1], frame[:, 0]],
float64))
alpha, beta, gamma = R_to_euler_zyz(frame_new)
# Check the Eigenframe Euler angles.
@@ -940,13 +940,6 @@
self.flags(pcs=False)
self.interpreter.run(script_file=self.cam_path+'rotor2.py')
self.check_chi2(0.075038911707627859)
-
-
- def test_generate_rotor2_distribution(self):
- """Generate the rotor2 distribution of CaM."""
-
- # Execute the script.
-
self.interpreter.run(script_file=self.cam_path+'generate_rotor2_distribution.py')
def test_frame_order_pdb_model_failed_pivot(self):
@@ -1023,6 +1016,13 @@
# Create the PDB model.
self.interpreter.frame_order.pdb_model(dir=ds.tmpdir)
+
+
+ def test_generate_rotor2_distribution(self):
+ """Generate the rotor2 distribution of CaM."""
+
+ # Execute the script.
+
self.interpreter.run(script_file=self.cam_path+'generate_rotor2_distribution.py')
def fixme_test_model_free_rotor(self):
@@ -1591,6 +1591,19 @@
self.assertAlmostEqual(cdp.chi2, 204026.70481594582)
+ def test_rigid_data_to_iso_cone_free_rotor_model(self):
+ """Test the iso cone, free rotor target function for the data from a
rigid test molecule."""
+
+ # Set the model.
+ ds.model = MODEL_ISO_CONE_FREE_ROTOR
+
+ # Execute the script.
+ self.script_exec(status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py')
+
+ # Check the chi2 value.
+ self.assertAlmostEqual(cdp.chi2, 22295.503345237757)
+
+
def test_rigid_data_to_iso_cone_model(self):
"""Test the iso cone target function for the data from a rigid test
molecule."""
@@ -1604,19 +1617,6 @@
self.assertAlmostEqual(cdp.chi2, 0.01137748706675365, 5)
- def test_rigid_data_to_iso_cone_free_rotor_model(self):
- """Test the iso cone, free rotor target function for the data from a
rigid test molecule."""
-
- # Set the model.
- ds.model = MODEL_ISO_CONE_FREE_ROTOR
-
- # Execute the script.
- self.script_exec(status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'rigid_test.py')
-
- # Check the chi2 value.
- self.assertAlmostEqual(cdp.chi2, 22295.503345237757)
-
-
def test_rigid_data_to_iso_cone_torsionless_model(self):
"""Test the iso cone, torsionless target function for the data from a
rigid test molecule."""
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