Author: bugman
Date: Tue Dec 9 08:47:10 2014
New Revision: 27038
URL: http://svn.gna.org/viewcvs/relax?rev=27038&view=rev
Log:
The relaxation exponential curve-fitting auto-analysis now sets the
normalisation type.
This is for the new grace.write user function. If the model for all spins is
set to 'sat', then the
norm_type will be set to 'last'. This allows for reasonable normalised curves
for the saturation
recovery R1 experiment types.
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=27038&r1=27037&r2=27038&view=diff
==============================================================================
--- trunk/auto_analyses/relax_fit.py (original)
+++ trunk/auto_analyses/relax_fit.py Tue Dec 9 08:47:10 2014
@@ -132,12 +132,19 @@
# Save the results.
self.interpreter.results.write(file='results', dir=self.results_dir,
force=True)
+ # Determine the normalisation type.
+ norm_type = 'last'
+ for spin in spin_loop(skip_desel=True):
+ if spin.model != 'sat':
+ norm_type = 'first'
+ break
+
# 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.
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=True, file='intensities_norm.agr',
dir=self.grace_dir, force=True) # Average peak intensities (normalised).
+ 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).
# Write a python "grace to PNG/EPS/SVG..." conversion script.
# Open the file for writing.
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