Author: bugman Date: Wed Sep 17 17:12:05 2014 New Revision: 25891 URL: http://svn.gna.org/viewcvs/relax?rev=25891&view=rev Log: Updates for all of the Frame_order.test_cam_* system tests. The NUM_INT_PTS variable in the system tests scripts is now passed into the frame_order.sobol_setup user function as the max_num argument. This number has also been changed so that the tests take a reasonable amount of time. All chi2 value checks were updated. These were validated by increasing the number of integration points and watching the chi2 value of the Frame_order.test_cam_*_pcs version of the system tests head to zero. Modified: branches/frame_order_cleanup/test_suite/system_tests/frame_order.py branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/base_script.py branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse.py branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse2.py branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse_free_rotor.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=25891&r1=25890&r2=25891&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 Wed Sep 17 17:12:05 2014 @@ -507,7 +507,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'double_rotor.py') - self.check_chi2(0.082433008378229589) + self.check_chi2(0.080146041009531946) def test_cam_double_rotor_pcs(self): @@ -516,7 +516,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'double_rotor.py') - self.check_chi2(0.0026189545487338103) + self.check_chi2(0.00033425735965255754) def test_cam_double_rotor_rdc(self): @@ -534,7 +534,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'double_rotor_large_angle.py') - self.check_chi2(0.04420414251367831) + self.check_chi2(0.046993590502437441) def test_cam_double_rotor_large_angle_pcs(self): @@ -543,7 +543,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'double_rotor_large_angle.py') - self.check_chi2(0.00025808742855180884) + self.check_chi2(0.0030482390409642141) def test_cam_double_rotor_large_angle_rdc(self): @@ -561,7 +561,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(opt=True) self.interpreter.run(script_file=self.cam_path+'free_rotor.py') - self.check_chi2(0.048992338400504688) + self.check_chi2(0.049488502147038226) def test_cam_free_rotor_missing_data(self): @@ -570,7 +570,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'free_rotor_missing_data.py') - self.check_chi2(0.037724884620487453) + self.check_chi2(0.038106832800436169) def test_cam_free_rotor_pcs(self): @@ -579,7 +579,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'free_rotor.py') - self.check_chi2(1.0828246263831909e-07) + self.check_chi2(0.00049268587082683434) def test_cam_free_rotor_rdc(self): @@ -597,7 +597,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'free_rotor2.py') - self.check_chi2(0.067540995069675966) + self.check_chi2(0.069952611688108693) def test_cam_free_rotor2_pcs(self): @@ -606,7 +606,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'free_rotor2.py') - self.check_chi2(0.01079639889927377) + self.check_chi2(0.013207545726879745) def test_cam_free_rotor2_rdc(self): @@ -624,7 +624,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(opt=True) self.interpreter.run(script_file=self.cam_path+'iso_cone.py') - self.check_chi2(0.047612694541267306) + self.check_chi2(0.046263256206108584) def test_cam_iso_cone_pcs(self): @@ -633,7 +633,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'iso_cone.py') - self.check_chi2(0.0061842204344042893) + self.check_chi2(0.010223404689484922) def test_cam_iso_cone_rdc(self): @@ -651,7 +651,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor.py') - self.check_chi2(0.011527134355548144) + self.check_chi2(0.013068834561396353) def test_cam_iso_cone_free_rotor_pcs(self): @@ -660,7 +660,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor.py') - self.check_chi2(0.00054073128938189553) + self.check_chi2(0.0020824314952301057) def test_cam_iso_cone_free_rotor_rdc(self): @@ -678,7 +678,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor2.py') - self.check_chi2(0.02996954151455445) + self.check_chi2(0.13135988423081582) def test_cam_iso_cone_free_rotor2_pcs(self): @@ -687,7 +687,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'iso_cone_free_rotor2.py') - self.check_chi2(0.024410594632485034) + self.check_chi2(0.12580093734874642) def test_cam_iso_cone_free_rotor2_rdc(self): @@ -705,7 +705,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'iso_cone_torsionless.py') - self.check_chi2(0.048930632669473069) + self.check_chi2(0.058320273132310863) def test_cam_iso_cone_torsionless_pcs(self): @@ -714,7 +714,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'iso_cone_torsionless.py') - self.check_chi2(0.0001814304495273832) + self.check_chi2(0.0095766977930929302) def test_cam_iso_cone_torsionless_rdc(self): @@ -732,7 +732,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(opt=True) self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse.py') - self.check_chi2(0.094228483127403714) + self.check_chi2(0.052923535071890106) def test_cam_pseudo_ellipse_pcs(self): @@ -741,7 +741,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse.py') - self.check_chi2(0.06846727616648722) + self.check_chi2(0.025487205467282097) def test_cam_pseudo_ellipse_rdc(self): @@ -759,7 +759,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse2.py') - self.check_chi2(0.023514665851808478) + self.check_chi2(0.041445854907868764) def test_cam_pseudo_ellipse2_pcs(self): @@ -768,7 +768,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse2.py') - self.check_chi2(0.0053850528961595428) + self.check_chi2(0.02331739779637744) def test_cam_pseudo_ellipse2_rdc(self): @@ -786,7 +786,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_free_rotor.py') - self.check_chi2(0.0543303786779369) + self.check_chi2(0.07886558371162268) def test_cam_pseudo_ellipse_free_rotor_pcs(self): @@ -795,7 +795,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_free_rotor.py') - self.check_chi2(0.0041254537455716134) + self.check_chi2(0.038891355121051734) def test_cam_pseudo_ellipse_free_rotor_rdc(self): @@ -813,7 +813,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags() self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_torsionless.py') - self.check_chi2(0.01497741674116292) + self.check_chi2(0.018922576784401186) def test_cam_pseudo_ellipse_torsionless_pcs(self): @@ -822,7 +822,7 @@ # The flags, execute the script, and then check the chi2 value. self.flags(rdc=False) self.interpreter.run(script_file=self.cam_path+'pseudo_ellipse_torsionless.py') - self.check_chi2(2.9799363738575403e-05) + self.check_chi2(0.003977725835776093) def test_cam_pseudo_ellipse_torsionless_rdc(self): Modified: branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/base_script.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/base_script.py?rev=25891&r1=25890&r2=25891&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/base_script.py (original) +++ branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/base_script.py Wed Sep 17 17:12:05 2014 @@ -52,7 +52,7 @@ MODEL = None # The number of integration points. - NUM_INT_PTS = 2000 + NUM_INT_PTS = 100 # The model parameters. PIVOT_DISP = None @@ -152,9 +152,9 @@ def optimisation(self): """Optimise the frame order model.""" - # Set the number of numerical integration points. + # Set up the Sobol' sequence. if self.NUM_INT_PTS != None: - self._execute_uf(uf_name='frame_order.num_int_pts', num=self.NUM_INT_PTS) + self._execute_uf(uf_name='frame_order.sobol_setup', max_num=self.NUM_INT_PTS, oversample=1) # Set the parameter values. params = [ Modified: branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse.py?rev=25891&r1=25890&r2=25891&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse.py (original) +++ branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse.py Wed Sep 17 17:12:05 2014 @@ -38,7 +38,7 @@ CONE_THETA_X = 30.0 * 2.0 * pi / 360.0 CONE_THETA_Y = 50.0 * 2.0 * pi / 360.0 CONE_SIGMA_MAX = 60.0 * 2.0 * pi / 360.0 - NUM_INT_PTS = 600 + NUM_INT_PTS = 20 # Execute the analysis. Modified: branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse2.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse2.py?rev=25891&r1=25890&r2=25891&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse2.py (original) +++ branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse2.py Wed Sep 17 17:12:05 2014 @@ -38,6 +38,7 @@ CONE_THETA_X = 0.8 CONE_THETA_Y = 1.2 CONE_SIGMA_MAX = 0.9 + NUM_INT_PTS = 20 # Execute the analysis. Modified: branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse_free_rotor.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse_free_rotor.py?rev=25891&r1=25890&r2=25891&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse_free_rotor.py (original) +++ branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/pseudo_ellipse_free_rotor.py Wed Sep 17 17:12:05 2014 @@ -40,6 +40,7 @@ EIGEN_GAMMA = 4.0322755062196229 CONE_THETA_X = 0.3 CONE_THETA_Y = 0.5 + NUM_INT_PTS = 20 # Execute the analysis.