r17411 - in /trunk/test_suite/system_tests: noe.py scripts/noe.py -- September 01, 2012 - 10:17

Author: bugman
Date: Sat Sep  1 10:17:30 2012
New Revision: 17411

URL: http://svn.gna.org/viewcvs/relax?rev=17411&view=rev
Log:
Modified the NOE system test to test the usage of Trp indole 15N data.

This is to catch bug #20119 (https://gna.org/bugs/index.php?20119).


Modified:
    trunk/test_suite/system_tests/noe.py
    trunk/test_suite/system_tests/scripts/noe.py

Modified: trunk/test_suite/system_tests/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/noe.py?rev=17411&r1=17410&r2=17411&view=diff
==============================================================================
--- trunk/test_suite/system_tests/noe.py (original)
+++ trunk/test_suite/system_tests/noe.py Sat Sep  1 10:17:30 2012
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2006-2011 Edward d'Auvergne                                  
 #
+# Copyright (C) 2006-2012 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax (http://www.nmr-relax.com).         
 #
 #                                                                            
 #
@@ -46,10 +46,10 @@
         self.script_exec(status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'noe.py')
 
         # The real data.
-        sat = [5050.0, 51643.0, 53663.0]
-        ref = [148614.0, 166842.0, 128690.0]
-        noe = [0.033980647852826784, 0.30953237194471417, 0.4169943274535706]
-        noe_err = [0.02020329903276632, 0.2320024671657343, 
0.026067523940084526]
+        sat = [5050.0, 51643.0, 53663.0, -65111.0, -181131.0]
+        ref = [148614.0, 166842.0, 128690.0, 99566.0, 270047.0]
+        noe = [0.033980647852826784, 0.30953237194471417, 
0.4169943274535706, -0.6539481349054899, -0.6707387973204665]
+        noe_err = [0.02020329903276632, 0.2320024671657343, 
0.026067523940084526, 0.038300618865378507, 0.014260663438353431]
 
         # Check the data.
         i = 0

Modified: trunk/test_suite/system_tests/scripts/noe.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/noe.py?rev=17411&r1=17410&r2=17411&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/noe.py (original)
+++ trunk/test_suite/system_tests/scripts/noe.py Sat Sep  1 10:17:30 2012
@@ -15,9 +15,14 @@
 # Name the spins so they can be matched to the assignments.
 spin.name(name='N')
 
+# Add the Trp 40 indole spin.
+spin.create(res_num=40, spin_name='NE1')
+
 # Load the reference spectrum and saturated spectrum peak intensities.
-spectrum.read_intensities(file='ref_ave.list', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='ref_ave')
-spectrum.read_intensities(file='sat_ave.list', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='sat_ave')
+spectrum.read_intensities(file='ref_ave.list', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='ref_ave', 
heteronuc='N', proton='HN')
+spectrum.read_intensities(file='ref_ave.list', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='ref_ave', 
heteronuc='NE1', proton='HE1')
+spectrum.read_intensities(file='sat_ave.list', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='sat_ave', 
heteronuc='N', proton='HN')
+spectrum.read_intensities(file='sat_ave.list', dir=status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='sat_ave', 
heteronuc='NE1', proton='HE1')
 
 # Set the spectrum types.
 noe.spectrum_type('ref', 'ref_ave')