r27519 - /trunk/auto_analyses/relax_fit.py -- February 04, 2015 - 17:06

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).