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."""