Author: bugman Date: Fri Jun 3 11:03:56 2016 New Revision: 28225 URL: http://svn.gna.org/viewcvs/relax?rev=28225&view=rev Log: Fixes for the Relax_fit.test_inversion_recovery system test.
The wrong equation was used in the calc.py Python script used to calculate the peak intensities in the test_suite/shared_data/curve_fitting/inversion_recovery/*.list files. The script and Sparky files have been updated. And the I0 value in the script and system test has been changed from 30 to -30, so that the curves start as negative. Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1100_ms.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1500_ms.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms_bis.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_200_ms.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_2450_ms.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_450_ms.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms_bis.list trunk/test_suite/shared_data/curve_fitting/inversion_recovery/calc.py trunk/test_suite/system_tests/relax_fit.py Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1100_ms.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1100_ms.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1100_ms.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1100_ms.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 1.7 - GLY4N-HN 111.999 8.719 13.985940941024490 + GLY4N-HN 111.999 8.719 8.108964297775783 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1500_ms.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1500_ms.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1500_ms.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1500_ms.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 7.3 - GLY4N-HN 111.999 8.719 17.041033353352404 + GLY4N-HN 111.999 8.719 13.404457812477499 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 10.4 - GLY4N-HN 111.999 8.719 20.110170853085208 + GLY4N-HN 111.999 8.719 15.990962812014363 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms_bis.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms_bis.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms_bis.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_1950_ms_bis.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 9.8 - GLY4N-HN 111.999 8.719 18.110170853085208 + GLY4N-HN 111.999 8.719 17.990962812014363 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_200_ms.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_200_ms.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_200_ms.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_200_ms.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 -33.5 - GLY4N-HN 111.999 8.719 -1.598835831996603 + GLY4N-HN 111.999 8.719 -18.904648775460778 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_2450_ms.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_2450_ms.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_2450_ms.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_2450_ms.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 12.0 - GLY4N-HN 111.999 8.719 20.414028137849488 + GLY4N-HN 111.999 8.719 19.250982105605782 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_450_ms.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_450_ms.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_450_ms.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_450_ms.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 -18.2 - GLY4N-HN 111.999 8.719 4.517552428780309 + GLY4N-HN 111.999 8.719 -8.302909123447460 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 -6.1 - GLY4N-HN 111.999 8.719 8.802910207782025 + GLY4N-HN 111.999 8.719 -0.14162230651115604 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms_bis.list URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms_bis.list?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms_bis.list (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/T1_inv-recov_750_ms_bis.list Fri Jun 3 11:03:56 2016 @@ -1,4 +1,4 @@ Assignment w1 w2 Data Height LEU3N-HN 122.454 8.397 -5.6 - GLY4N-HN 111.999 8.719 10.802910207782025 + GLY4N-HN 111.999 8.719 1.858377693488844 Modified: trunk/test_suite/shared_data/curve_fitting/inversion_recovery/calc.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/curve_fitting/inversion_recovery/calc.py?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/shared_data/curve_fitting/inversion_recovery/calc.py (original) +++ trunk/test_suite/shared_data/curve_fitting/inversion_recovery/calc.py Fri Jun 3 11:03:56 2016 @@ -5,9 +5,9 @@ # Data. relax_times = [0.2, 0.45, 0.75, 0.75, 1.1, 1.5, 1.95, 1.95, 2.45] rx = 1.2 -i0 = 30 -iinf = 22 +i0 = -30.0 +iinf = 22.0 # Calculate I(t) for each t. for time in relax_times: - print("%.3f, %.15f" % (time, iinf - i0 * exp(-rx*time))) + print("%.3f, %.15f" % (time, iinf - (iinf - i0) * exp(-rx*time))) Modified: trunk/test_suite/system_tests/relax_fit.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_fit.py?rev=28225&r1=28224&r2=28225&view=diff ============================================================================== --- trunk/test_suite/system_tests/relax_fit.py (original) +++ trunk/test_suite/system_tests/relax_fit.py Fri Jun 3 11:03:56 2016 @@ -1,6 +1,6 @@ ############################################################################### # # -# Copyright (C) 2006-2015 Edward d'Auvergne # +# Copyright (C) 2006-2016 Edward d'Auvergne # # Copyright (C) 2014 Troels E. Linnet # # # # This file is part of the program relax (http://www.nmr-relax.com). # @@ -480,7 +480,7 @@ # Check the curve-fitting results. spin = return_spin(":4@N") self.assertAlmostEqual(spin.rx, 1.2) - self.assertAlmostEqual(spin.i0, 30.0) + self.assertAlmostEqual(spin.i0, -30.0) self.assertAlmostEqual(spin.iinf, 22.0) _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits