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
