r27038 - /trunk/auto_analyses/relax_fit.py -- December 09, 2014 - 08:47

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.