Author: bugman
Date: Wed Mar 26 18:32:15 2014
New Revision: 22543
URL: http://svn.gna.org/viewcvs/relax?rev=22543&view=rev
Log:
Changed the Noe.test_noe_analysis system test to handle the peak intensities
correctly.
This relates to bug #21863 (https://gna.org/bugs/?21863), , the grace.write
user function not being
able to write ref/sat plots as described in sample script noe.py.
Instead of trying to produce the 'ref.agr' and 'sat.agr' files for the
non-existent 'ref' and 'sat'
parameters, instead the 'intensities.agr' file is being produced for the peak
intensity parameter.
The reference and saturated intensities will appear as two graph sets within
that plot.
Modified:
trunk/test_suite/system_tests/noe.py
trunk/test_suite/system_tests/scripts/noe/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=22543&r1=22542&r2=22543&view=diff
==============================================================================
--- trunk/test_suite/system_tests/noe.py (original)
+++ trunk/test_suite/system_tests/noe.py Wed Mar 26 18:32:15 2014
@@ -171,7 +171,64 @@
i += 1
# The real Grace file data.
- data = [[], [], [
+ data = [[
+ '@version 50121\n',
+ '@page size 842, 595\n',
+ '@with g0\n',
+ '@ view 0.15, 0.15, 1.28, 0.85\n',
+ '@ xaxis label "Residue number"\n',
+ '@ xaxis label char size 1.00\n',
+ '@ xaxis tick major size 0.50\n',
+ '@ xaxis tick major linewidth 0.5\n',
+ '@ xaxis tick minor linewidth 0.5\n',
+ '@ xaxis tick minor size 0.25\n',
+ '@ xaxis ticklabel char size 0.70\n',
+ '@ yaxis label "Peak intensity"\n',
+ '@ yaxis label char size 1.00\n',
+ '@ yaxis tick major size 0.50\n',
+ '@ yaxis tick major linewidth 0.5\n',
+ '@ yaxis tick minor linewidth 0.5\n',
+ '@ yaxis tick minor size 0.25\n',
+ '@ yaxis ticklabel char size 0.70\n',
+ '@ legend off\n',
+ '@ legend box fill pattern 1\n',
+ '@ legend char size 1.0\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 "ref_ave"\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 "sat_ave"\n',
+ '@target G0.S0\n',
+ '@type xy\n',
+ '4 148614.000000000000000
\n',
+ '5 166842.000000000000000
\n',
+ '6 128690.000000000000000
\n',
+ '40 99566.000000000000000
\n',
+ '40 270047.000000000000000
\n',
+ '55 130959.000000000000000
\n',
+ '&\n',
+ '@target G0.S1\n',
+ '@type xy\n',
+ '4 5050.000000000000000
\n',
+ '5 51643.000000000000000
\n',
+ '6 53663.000000000000000
\n',
+ '40 -65111.000000000000000
\n',
+ '40 -181131.000000000000000
\n',
+ '55 -105322.000000000000000
\n',
+ '&\n',
+ '@with g0\n',
+ '@autoscale\n'
+ ], [
'@version 50121\n',
'@page size 842, 595\n',
'@with g0\n',
@@ -225,7 +282,7 @@
]]
# Check the Grace files.
- ids = ['ref', 'sat', 'noe']
+ ids = ['intensities', 'noe']
for i in range(len(ids)):
# The file name.
file_name = "%s.agr" % ids[i]
Modified: trunk/test_suite/system_tests/scripts/noe/noe.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/noe/noe.py?rev=22543&r1=22542&r2=22543&view=diff
==============================================================================
--- trunk/test_suite/system_tests/scripts/noe/noe.py (original)
+++ trunk/test_suite/system_tests/scripts/noe/noe.py Wed Mar 26 18:32:15
2014
@@ -47,8 +47,7 @@
value.write(param='noe', file='devnull', force=True)
# Create grace files.
-grace.write(y_data_type='ref', file='ref.agr', dir=ds.tmpdir, force=True)
-grace.write(y_data_type='sat', file='sat.agr', dir=ds.tmpdir, force=True)
+grace.write(y_data_type='intensities', file='intensities.agr',
dir=ds.tmpdir, force=True)
grace.write(y_data_type='noe', file='noe.agr', dir=ds.tmpdir, force=True)
# Write the results.
r22543 - in /trunk/test_suite/system_tests: noe.py scripts/noe/noe.py