Author: bugman
Date: Wed Feb 4 17:09:20 2015
New Revision: 27521
URL: http://svn.gna.org/viewcvs/relax?rev=27521&view=rev
Log:
Merged revisions 27518-27519 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r27518 | bugman | 2015-02-04 17:02:35 +0100 (Wed, 04 Feb 2015) | 5 lines
Created the Relax_fit.test_bug_23244_Iinf_graph system test.
This is to catch bug #23244 (https://gna.org/bugs/?23244).
........
r27519 | bugman | 2015-02-04 17:06:42 +0100 (Wed, 04 Feb 2015) | 6 lines
Fix for bug #23244 (https://gna.org/bugs/?23244).
The relaxation curve-fitting auto-analysis now outputs text files and Grace
graphs for the I0
parameter and the Iinf parameter if it exists.
........
Added:
branches/nmrglue/test_suite/shared_data/curve_fitting/bug_23244_Iinf_graph/
- copied from r27519,
trunk/test_suite/shared_data/curve_fitting/bug_23244_Iinf_graph/
branches/nmrglue/test_suite/system_tests/scripts/curve_fitting/relax_fit_inversion_recovery.py
- copied unchanged from r27519,
trunk/test_suite/system_tests/scripts/curve_fitting/relax_fit_inversion_recovery.py
Modified:
branches/nmrglue/ (props changed)
branches/nmrglue/auto_analyses/relax_fit.py
branches/nmrglue/test_suite/system_tests/relax_fit.py
Propchange: branches/nmrglue/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Wed Feb 4 17:09:20 2015
@@ -1 +1 @@
-/trunk:1-27246
+/trunk:1-27246,27518-27519
Modified: branches/nmrglue/auto_analyses/relax_fit.py
URL:
http://svn.gna.org/viewcvs/relax/branches/nmrglue/auto_analyses/relax_fit.py?rev=27521&r1=27520&r2=27521&view=diff
==============================================================================
--- branches/nmrglue/auto_analyses/relax_fit.py (original)
+++ branches/nmrglue/auto_analyses/relax_fit.py Wed Feb 4 17:09:20 2015
@@ -126,22 +126,29 @@
self.interpreter.minimise.execute('newton', scaling=False,
constraints=False)
self.interpreter.monte_carlo.error_analysis()
- # Save the relaxation rates.
- self.interpreter.value.write(param='rx', file=self.file_root+'.out',
dir=self.results_dir, force=True)
-
- # Save the results.
- self.interpreter.results.write(file='results', dir=self.results_dir,
force=True)
-
- # Determine the normalisation type.
+ # Determine the normalisation type and if the Iinf parameter exists.
norm_type = 'last'
+ iinf = True
for spin in spin_loop(skip_desel=True):
if spin.model not in ['sat', 'inv']:
norm_type = 'first'
+ iinf = False
break
+
+ # Save the relaxation rates and other parameter values.
+ self.interpreter.value.write(param='i0', file='i0.out',
dir=self.results_dir, force=True)
+ if iinf:
+ self.interpreter.value.write(param='iinf', file='iinf.out',
dir=self.results_dir, force=True)
+ self.interpreter.value.write(param='rx', file=self.file_root+'.out',
dir=self.results_dir, force=True)
+
+ # Save the results.
+ self.interpreter.results.write(file='results', dir=self.results_dir,
force=True)
# Create Grace plots of the data.
self.interpreter.grace.write(y_data_type='chi2', file='chi2.agr',
dir=self.grace_dir, force=True) # Minimised chi-squared value.
self.interpreter.grace.write(y_data_type='i0', file='i0.agr',
dir=self.grace_dir, force=True) # Initial peak intensity.
+ if iinf:
+ self.interpreter.grace.write(y_data_type='iinf',
file='iinf.agr', dir=self.grace_dir, force=True) # Infinite peak intensity.
self.interpreter.grace.write(y_data_type='rx',
file=self.file_root+'.agr', dir=self.grace_dir, force=True) # Relaxation
rate.
self.interpreter.grace.write(x_data_type='relax_times',
y_data_type='peak_intensity', file='intensities.agr', dir=self.grace_dir,
force=True) # Average peak intensities.
self.interpreter.grace.write(x_data_type='relax_times',
y_data_type='peak_intensity', norm_type=norm_type, norm=True,
file='intensities_norm.agr', dir=self.grace_dir, force=True) # Average
peak intensities (normalised).
Modified: branches/nmrglue/test_suite/system_tests/relax_fit.py
URL:
http://svn.gna.org/viewcvs/relax/branches/nmrglue/test_suite/system_tests/relax_fit.py?rev=27521&r1=27520&r2=27521&view=diff
==============================================================================
--- branches/nmrglue/test_suite/system_tests/relax_fit.py (original)
+++ branches/nmrglue/test_suite/system_tests/relax_fit.py Wed Feb 4
17:09:20 2015
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2006-2014 Edward d'Auvergne
#
+# Copyright (C) 2006-2015 Edward d'Auvergne
#
# Copyright (C) 2014 Troels E. Linnet
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
@@ -21,7 +21,7 @@
###############################################################################
# Python module imports.
-from os import sep
+from os import F_OK, access, sep
from re import search
from tempfile import mkdtemp
@@ -202,6 +202,23 @@
# A RelaxError is expected (but assertRaises() does not work with
the script_exec method).
except RelaxError:
pass
+
+
+ def test_bug_23244_Iinf_graph(self):
+ """Test that the auto-analysis creates the Iinf grace graphs,
replicating U{bug #23244<https://gna.org/bugs/?23244>}."""
+
+ # Execute the script.
+ self.script_exec(status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'curve_fitting'+sep+'relax_fit_inversion_recovery.py')
+
+ # Check that the Iinf parameter files have been created.
+ self.assert_(access(ds.tmpdir+sep+'i0.out', F_OK))
+ self.assert_(access(ds.tmpdir+sep+'iinf.out', F_OK))
+ self.assert_(access(ds.tmpdir+sep+'rx.out', F_OK))
+
+ # Check that the Iinf grace graphs have been created.
+ self.assert_(access(ds.tmpdir+sep+'grace'+sep+'i0.agr', F_OK))
+ self.assert_(access(ds.tmpdir+sep+'grace'+sep+'iinf.agr', F_OK))
+ self.assert_(access(ds.tmpdir+sep+'grace'+sep+'rx.agr', F_OK))
def test_curve_fitting_height(self):
r27521 - in /branches/nmrglue: ./ auto_analyses/ test_suite/shared_data/curve_fitting/bug_23244_Iinf_graph/ test_suite/syste...