Author: bugman
Date: Sat Sep 1 11:20:30 2012
New Revision: 17414
URL: http://svn.gna.org/viewcvs/relax?rev=17414&view=rev
Log:
Modified the NOE system test to catch bug #20120
(https://gna.org/bugs/?20120).
Modified:
trunk/test_suite/shared_data/peak_lists/ref_ave.list
trunk/test_suite/shared_data/peak_lists/sat_ave.list
trunk/test_suite/system_tests/noe.py
trunk/test_suite/system_tests/scripts/noe.py
Modified: trunk/test_suite/shared_data/peak_lists/ref_ave.list
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/peak_lists/ref_ave.list?rev=17414&r1=17413&r2=17414&view=diff
==============================================================================
--- trunk/test_suite/shared_data/peak_lists/ref_ave.list (original)
+++ trunk/test_suite/shared_data/peak_lists/ref_ave.list Sat Sep 1 11:20:30
2012
@@ -7,3 +7,4 @@
?-? 122.562 7.960 87879
TRP40N-HN 123.335 8.005 99566
TRP40NE1-HE1 130.204 10.294 270047
+ ASN55N-HN 116.896 7.468 130959
Modified: trunk/test_suite/shared_data/peak_lists/sat_ave.list
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/peak_lists/sat_ave.list?rev=17414&r1=17413&r2=17414&view=diff
==============================================================================
--- trunk/test_suite/shared_data/peak_lists/sat_ave.list (original)
+++ trunk/test_suite/shared_data/peak_lists/sat_ave.list Sat Sep 1 11:20:30
2012
@@ -6,3 +6,4 @@
MET6N-HN 120.910 8.813 53663
TRP40N-HN 123.335 8.005 -65111
TRP40NE1-HE1 130.204 10.294 -181131
+ ASN55N-HN 116.896 7.468 -105322
Modified: trunk/test_suite/system_tests/noe.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/noe.py?rev=17414&r1=17413&r2=17414&view=diff
==============================================================================
--- trunk/test_suite/system_tests/noe.py (original)
+++ trunk/test_suite/system_tests/noe.py Sat Sep 1 11:20:30 2012
@@ -21,6 +21,7 @@
# Python module imports.
from os import sep
+from tempfile import mktemp
# relax module imports.
from base_classes import SystemTestCase
@@ -38,6 +39,9 @@
# Create the data pipe.
self.interpreter.pipe.create('noe', 'noe')
+ # Create a temporary file.
+ ds.tmpfile = mktemp()
+
def test_noe_analysis(self):
"""Test the NOE analysis."""
@@ -46,10 +50,10 @@
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, -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]
+ sat = [5050.0, 51643.0, 53663.0, -65111.0, -181131.0, -105322.0]
+ ref = [148614.0, 166842.0, 128690.0, 99566.0, 270047.0, 130959.0]
+ noe = [0.033980647852826784, 0.30953237194471417,
0.4169943274535706, -0.6539481349054899, -0.6707387973204665,
-0.8042364404126482]
+ noe_err = [0.02020329903276632, 0.2320024671657343,
0.026067523940084526, 0.038300618865378507, 0.014260663438353431,
0.03183614777183591]
# Check the data.
i = 0
@@ -68,3 +72,62 @@
# Increment the spin index.
i += 1
+
+ # The real Grace file data.
+ data = [
+ '@version 50121\n',
+ '@page size 842, 595\n',
+ '@with g0\n',
+ '@ view 0.15, 0.15, 1.28, 0.85\n',
+ '@ world xmin 0\n',
+ '@ world xmax 166\n',
+ '@ xaxis label "Residue number"\n',
+ '@ xaxis label char size 1.48\n',
+ '@ xaxis tick major size 0.75\n',
+ '@ xaxis tick major linewidth 0.5\n',
+ '@ xaxis tick minor linewidth 0.5\n',
+ '@ xaxis tick minor size 0.45\n',
+ '@ xaxis ticklabel char size 1.00\n',
+ '@ yaxis label "\\qNOE\\Q"\n',
+ '@ yaxis label char size 1.48\n',
+ '@ yaxis tick major size 0.75\n',
+ '@ yaxis tick major linewidth 0.5\n',
+ '@ yaxis tick minor linewidth 0.5\n',
+ '@ yaxis tick minor size 0.45\n',
+ '@ yaxis ticklabel char size 1.00\n',
+ '@ frame linewidth 0.5\n',
+ '@ s0 symbol 1\n',
+ '@ s0 symbol size 0.45\n',
+ '@ s0 symbol linewidth 0.5\n',
+ '@ s0 errorbar size 0.5\n',
+ '@ s0 errorbar linewidth 0.5\n',
+ '@ s0 errorbar riser linewidth 0.5\n',
+ '@ s0 legend "N spins. "\n',
+ '@ s1 symbol 2\n',
+ '@ s1 symbol size 0.45\n',
+ '@ s1 symbol linewidth 0.5\n',
+ '@ s1 errorbar size 0.5\n',
+ '@ s1 errorbar linewidth 0.5\n',
+ '@ s1 errorbar riser linewidth 0.5\n',
+ '@ s1 legend "NE1 spins. "\n',
+ '@target G0.S0\n',
+ '@type xydy\n',
+ '4 0.0339806478528
0.0202032990328 \n',
+ '5 0.309532371945
0.232002467166 \n',
+ '6 0.416994327454
0.0260675239401 \n',
+ '40 -0.653948134905
0.0383006188654 \n',
+ '55 -0.804236440413
0.0318361477718 \n',
+ '&\n',
+ '@target G0.S1\n',
+ '@type xydy\n',
+ '40 -0.67073879732
0.0142606634384 \n',
+ '&\n'
+ ]
+
+ # Check the Grace file.
+ file = open(ds.tmpfile)
+ lines = file.readlines()
+ print lines
+ file.close()
+ for i in range(len(lines)):
+ self.assertEqual(data[i], lines[i])
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=17414&r1=17413&r2=17414&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/noe.py (original)
+++ trunk/test_suite/system_tests/scripts/noe.py Sat Sep 1 11:20:30 2012
@@ -3,6 +3,7 @@
import sys
# relax module imports.
+from data import Relax_data_store; ds = Relax_data_store()
from status import Status; status = Status()
@@ -51,7 +52,7 @@
# Create grace files.
grace.write(y_data_type='ref', file='devnull', force=True)
grace.write(y_data_type='sat', file='devnull', force=True)
-grace.write(y_data_type='noe', file='devnull', force=True)
+grace.write(y_data_type='noe', file=ds.tmpfile, dir=None, force=True)
# Write the results.
results.write(file='devnull', dir=None, force=True)
r17414 - in /trunk/test_suite: shared_data/peak_lists/ system_tests/ system_tests/scripts/