Author: bugman
Date: Tue Mar 10 18:58:41 2015
New Revision: 27805
URL: http://svn.gna.org/viewcvs/relax?rev=27805&view=rev
Log:
Modified the internal formatting of the data section of the Grace 2D graph
files.
This affects the lib.plotting.grace.write_xy_data() function. The formatting
is now more
consistent, with the X value now set to a fixed number of decimal places, and
hence will no longer
change between Python 2 and 3. The data is now all right justified as well,
for easier reading.
All affected system tests have been updated for the new format.
Modified:
trunk/lib/plotting/grace.py
trunk/test_suite/system_tests/noe.py
trunk/test_suite/system_tests/pcs.py
trunk/test_suite/system_tests/rdc.py
trunk/test_suite/system_tests/relax_fit.py
Modified: trunk/lib/plotting/grace.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/plotting/grace.py?rev=27805&r1=27804&r2=27805&view=diff
==============================================================================
--- trunk/lib/plotting/grace.py (original)
+++ trunk/lib/plotting/grace.py Tue Mar 10 18:58:41 2015
@@ -184,7 +184,7 @@
continue
# X and Y data.
- file.write("%-30s %-30.15f" % (point[0], point[1]/norm_fact))
+ file.write("%30.15f %30.15f" % (point[0],
point[1]/norm_fact))
# The dx and dy errors.
if graph_type in ['xydx', 'xydy', 'xydxdy']:
@@ -198,7 +198,7 @@
error = 0.0
# Write the error.
- file.write(" %-30.15f" % (error/norm_fact))
+ file.write(" %30.15f" % (error/norm_fact))
# The dy errors of xydxdy.
if graph_type == 'xydxdy':
@@ -208,11 +208,11 @@
error = 0.0
# Write the error.
- file.write(" %-30.15f" % (error/norm_fact))
+ file.write(" %30.15f" % (error/norm_fact))
# The comment if given.
try:
- file.write("%30s \"# %s\"" % ('', point[comment_col]))
+ file.write(" \"%s\"" % point[comment_col])
except IndexError:
pass
Modified: trunk/test_suite/system_tests/noe.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/noe.py?rev=27805&r1=27804&r2=27805&view=diff
==============================================================================
--- trunk/test_suite/system_tests/noe.py (original)
+++ trunk/test_suite/system_tests/noe.py Tue Mar 10 18:58:41 2015
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2006-2014 Edward d'Auvergne
#
+# Copyright (C) 2006-2015 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
@@ -210,21 +210,21 @@
'@ s1 legend "sat_ave"\n',
'@target G0.S0\n',
'@type xydy\n',
- '4 148614.000000000000000
3600.000000000000000 \n',
- '5 166842.000000000000000
122000.000000000000000 \n',
- '6 128690.000000000000000
3600.000000000000000 \n',
- '40 99566.000000000000000
3600.000000000000000 \n',
- '40 270047.000000000000000
3600.000000000000000 \n',
- '55 130959.000000000000000
3600.000000000000000 \n',
+ ' 4.000000000000000 148614.000000000000000
3600.000000000000000\n',
+ ' 5.000000000000000 166842.000000000000000
122000.000000000000000\n',
+ ' 6.000000000000000 128690.000000000000000
3600.000000000000000\n',
+ ' 40.000000000000000 99566.000000000000000
3600.000000000000000\n',
+ ' 40.000000000000000 270047.000000000000000
3600.000000000000000\n',
+ ' 55.000000000000000 130959.000000000000000
3600.000000000000000\n',
'&\n',
'@target G0.S1\n',
'@type xydy\n',
- '4 5050.000000000000000
3000.000000000000000 \n',
- '5 51643.000000000000000
8500.000000000000000 \n',
- '6 53663.000000000000000
3000.000000000000000 \n',
- '40 -65111.000000000000000
3000.000000000000000 \n',
- '40 -181131.000000000000000
3000.000000000000000 \n',
- '55 -105322.000000000000000
3000.000000000000000 \n',
+ ' 4.000000000000000 5050.000000000000000
3000.000000000000000\n',
+ ' 5.000000000000000 51643.000000000000000
8500.000000000000000\n',
+ ' 6.000000000000000 53663.000000000000000
3000.000000000000000\n',
+ ' 40.000000000000000 -65111.000000000000000
3000.000000000000000\n',
+ ' 40.000000000000000 -181131.000000000000000
3000.000000000000000\n',
+ ' 55.000000000000000 -105322.000000000000000
3000.000000000000000\n',
'&\n',
'@with g0\n',
'@autoscale\n'
@@ -267,15 +267,15 @@
'@ s1 legend "NE1 spins"\n',
'@target G0.S0\n',
'@type xydy\n',
- '4 0.033980647852827
0.020203299032766 \n',
- '5 0.309532371944714
0.232002467165734 \n',
- '6 0.416994327453571
0.026067523940085 \n',
- '40 -0.653948134905490
0.038300618865379 \n',
- '55 -0.804236440412648
0.031836147771836 \n',
+ ' 4.000000000000000 0.033980647852827
0.020203299032766\n',
+ ' 5.000000000000000 0.309532371944714
0.232002467165734\n',
+ ' 6.000000000000000 0.416994327453571
0.026067523940085\n',
+ ' 40.000000000000000 -0.653948134905490
0.038300618865379\n',
+ ' 55.000000000000000 -0.804236440412648
0.031836147771836\n',
'&\n',
'@target G0.S1\n',
'@type xydy\n',
- '40 -0.670738797320466
0.014260663438353 \n',
+ ' 40.000000000000000 -0.670738797320466
0.014260663438353\n',
'&\n',
'@with g0\n',
'@autoscale\n'
Modified: trunk/test_suite/system_tests/pcs.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/pcs.py?rev=27805&r1=27804&r2=27805&view=diff
==============================================================================
--- trunk/test_suite/system_tests/pcs.py (original)
+++ trunk/test_suite/system_tests/pcs.py Tue Mar 10 18:58:41 2015
@@ -117,35 +117,35 @@
"@ s1 legend \"tb (None)\"",
"@target G0.S0",
"@type xy",
- "-100 -100.000000000000000
\"# 0\"",
- "100 100.000000000000000
\"# 0\"",
+ " -100.000000000000000 -100.000000000000000
\"0\"",
+ " 100.000000000000000 100.000000000000000
\"0\"",
"&",
"@target G0.S1",
"@type xy",
- "1.004 0.004000000000000
\"# @C1\"",
- "1.008 0.008000000000000
\"# @C2\"",
- "1.021 0.021000000000000
\"# @C3\"",
- "1.029 0.029000000000000
\"# @C4\"",
- "1.016 0.016000000000000
\"# @C5\"",
- "1.01 0.010000000000000
\"# @C6\"",
- "1.008 0.008000000000000
\"# @H1\"",
- "1.003 0.003000000000000
\"# @H2\"",
- "1.006 0.006000000000000
\"# @H3\"",
- "1.003 0.003000000000000
\"# @H4\"",
- "1.007 0.007000000000000
\"# @H5\"",
- "1.005 0.005000000000000
\"# @H6\"",
- "1.001 0.001000000000000
\"# @H7\"",
- "1.07 0.070000000000000
\"# @C7\"",
- "1.025 0.025000000000000
\"# @C9\"",
- "1.098 0.098000000000000
\"# @C10\"",
- "1.054 0.054000000000000
\"# @C11\"",
- "1.075 0.075000000000000
\"# @C12\"",
- "1.065 0.065000000000000
\"# @H12\"",
- "1.07 0.070000000000000
\"# @H14\"",
- "1.015 0.015000000000000
\"# @H15\"",
- "1.098 0.098000000000000
\"# @H16\"",
- "1.06 0.060000000000000
\"# @H17\"",
- "1.12 0.120000000000000
\"# @H18\"",
+ " 1.004000000000000 0.004000000000000
\"@C1\"",
+ " 1.008000000000000 0.008000000000000
\"@C2\"",
+ " 1.021000000000000 0.021000000000000
\"@C3\"",
+ " 1.029000000000000 0.029000000000000
\"@C4\"",
+ " 1.016000000000000 0.016000000000000
\"@C5\"",
+ " 1.010000000000000 0.010000000000000
\"@C6\"",
+ " 1.008000000000000 0.008000000000000
\"@H1\"",
+ " 1.003000000000000 0.003000000000000
\"@H2\"",
+ " 1.006000000000000 0.006000000000000
\"@H3\"",
+ " 1.003000000000000 0.003000000000000
\"@H4\"",
+ " 1.007000000000000 0.007000000000000
\"@H5\"",
+ " 1.005000000000000 0.005000000000000
\"@H6\"",
+ " 1.001000000000000 0.001000000000000
\"@H7\"",
+ " 1.070000000000000 0.070000000000000
\"@C7\"",
+ " 1.025000000000000 0.025000000000000
\"@C9\"",
+ " 1.098000000000000 0.098000000000000
\"@C10\"",
+ " 1.054000000000000 0.054000000000000
\"@C11\"",
+ " 1.075000000000000 0.075000000000000
\"@C12\"",
+ " 1.065000000000000 0.065000000000000
\"@H12\"",
+ " 1.070000000000000 0.070000000000000
\"@H14\"",
+ " 1.015000000000000 0.015000000000000
\"@H15\"",
+ " 1.098000000000000 0.098000000000000
\"@H16\"",
+ " 1.060000000000000 0.060000000000000
\"@H17\"",
+ " 1.120000000000000 0.120000000000000
\"@H18\"",
"&"
]
Modified: trunk/test_suite/system_tests/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/rdc.py?rev=27805&r1=27804&r2=27805&view=diff
==============================================================================
--- trunk/test_suite/system_tests/rdc.py (original)
+++ trunk/test_suite/system_tests/rdc.py Tue Mar 10 18:58:41 2015
@@ -145,19 +145,19 @@
"@ s1 legend \"tb\"",
"@target G0.S0",
"@type xydy",
- "-100 -100.000000000000000
0.000000000000000 ",
- "100 100.000000000000000
0.000000000000000 ",
+ " -100.000000000000000 -100.000000000000000
0.000000000000000",
+ " 100.000000000000000 100.000000000000000
0.000000000000000",
"&",
"@target G0.S1",
"@type xydy",
- "-25.2501958629 -26.250195862900000
1.000000000000000 \"#
#CaM:5@N-#CaM:5@H\"",
- "10.9308176694 9.930817669420000
1.000000000000000 \"#
#CaM:6@N-#CaM:6@H\"",
- "8.26317614156 7.263176141560000
1.000000000000000 \"#
#CaM:7@N-#CaM:7@H\"",
- "-0.24840526981 -1.248405269810000
0.000000000000000 \"#
#CaM:8@N-#CaM:8@H\"",
- "6.31803314334 5.318033143340000
1.000000000000000 \"#
#CaM:9@N-#CaM:9@H\"",
- "15.0362909456 14.036290945599999
1.000000000000000 \"#
#CaM:10@N-#CaM:10@H\"",
- "2.33652530397 1.336525303970000
0.000000000000000 \"#
#CaM:11@N-#CaM:11@H\"",
- "-0.6021670281 -1.602167028100000
0.000000000000000 \"#
#CaM:12@N-#CaM:12@H\"",
+ " -25.250195862900000 -26.250195862900000
1.000000000000000 \"#CaM:5@N-#CaM:5@H\"",
+ " 10.930817669420000 9.930817669420000
1.000000000000000 \"#CaM:6@N-#CaM:6@H\"",
+ " 8.263176141559999 7.263176141560000
1.000000000000000 \"#CaM:7@N-#CaM:7@H\"",
+ " -0.248405269810000 -1.248405269810000
0.000000000000000 \"#CaM:8@N-#CaM:8@H\"",
+ " 6.318033143340000 5.318033143340000
1.000000000000000 \"#CaM:9@N-#CaM:9@H\"",
+ " 15.036290945599999 14.036290945599999
1.000000000000000 \"#CaM:10@N-#CaM:10@H\"",
+ " 2.336525303970000 1.336525303970000
0.000000000000000 \"#CaM:11@N-#CaM:11@H\"",
+ " -0.602167028100000 -1.602167028100000
0.000000000000000 \"#CaM:12@N-#CaM:12@H\"",
"&",
]
@@ -166,6 +166,8 @@
file = open(ds.tmpfile)
lines = file.readlines()
file.close()
+ print(real_contents)
+ print(lines)
self.assertEqual(len(real_contents), len(lines))
for i in range(len(lines)):
print(lines[i][:-1])
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=27805&r1=27804&r2=27805&view=diff
==============================================================================
--- trunk/test_suite/system_tests/relax_fit.py (original)
+++ trunk/test_suite/system_tests/relax_fit.py Tue Mar 10 18:58:41 2015
@@ -161,7 +161,7 @@
# Check some of the Grace data.
self.assertEqual(len(lines[index]), 3)
- self.assertEqual(lines[index][0], '0.004')
+ self.assertEqual(lines[index][0], '0.004000000000000')
self.assertEqual(lines[index][1], '487178.000000000000000')
self.assertEqual(lines[index][2], '20570.000000000000000')
r27805 - in /trunk: lib/plotting/ test_suite/system_tests/