r25418 - /trunk/specific_analyses/relax_disp/optimisation.py -- August 29, 2014 - 10:52

Author: tlinnet
Date: Fri Aug 29 10:52:51 2014
New Revision: 25418

URL: http://svn.gna.org/viewcvs/relax?rev=25418&view=rev
Log:
Added Relax Error, if less than 2 time points is used for exponential curve 
fitting in R2eff.

This follows:

http://thread.gmane.org/gmane.science.nmr.relax.user/1718
http://thread.gmane.org/gmane.science.nmr.relax.user/1735

Specifically, data was attached here:
http://thread.gmane.org/gmane.science.nmr.relax.user/1735/focus=1736

Modified:
    trunk/specific_analyses/relax_disp/optimisation.py

Modified: trunk/specific_analyses/relax_disp/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=25418&r1=25417&r2=25418&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/optimisation.py  (original)
+++ trunk/specific_analyses/relax_disp/optimisation.py  Fri Aug 29 10:52:51 
2014
@@ -379,6 +379,13 @@
                 values.append(average_intensity(spin=spins[si], 
exp_type=exp_type, frq=frq, offset=offset, point=point, time=time, 
sim_index=sim_index))
                 errors.append(average_intensity(spin=spins[si], 
exp_type=exp_type, frq=frq, offset=offset, point=point, time=time, 
error=True))
                 times.append(time)
+
+            # Raise errors if number of time points is less than 2.
+            if len(times) < 2:
+                subsection(file=sys.stdout, text="Exponential curve fitting 
error for point:", prespace=2)
+                point_info = "%s at %3.1f MHz, for offset=%3.3f ppm and 
dispersion point %-5.1f, with %i time points." % (exp_type, frq/1E6, offset, 
point, len(times))
+                print(point_info)
+                raise RelaxError("The data setup points to exponential curve 
fitting, but only %i time points was found.  If calculating R2eff values for 
fixed relaxation time period data, check that a reference intensity has been 
specified for each offset value."%(len(times)))
 
             # The scaling matrix in a diagonalised list form.
             scaling_list = []