Author: bugman
Date: Wed Feb 4 17:06:42 2015
New Revision: 27519
URL: http://svn.gna.org/viewcvs/relax?rev=27519&view=rev
Log:
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.
Modified:
trunk/auto_analyses/relax_fit.py
Modified: trunk/auto_analyses/relax_fit.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_fit.py?rev=27519&r1=27518&r2=27519&view=diff
==============================================================================
--- trunk/auto_analyses/relax_fit.py (original)
+++ trunk/auto_analyses/relax_fit.py Wed Feb 4 17:06:42 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).
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