r25457 - /trunk/specific_analyses/relax_disp/optimisation.py -- August 29, 2014 - 22:11

Author: tlinnet
Date: Fri Aug 29 22:11:40 2014
New Revision: 25457

URL: http://svn.gna.org/viewcvs/relax?rev=25457&view=rev
Log:
Added more print out information, when log(I / I_ref) is negative, and 
raising errors.

This can help the user track back information to the error more easily.

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=25457&r1=25456&r2=25457&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/optimisation.py  (original)
+++ trunk/specific_analyses/relax_disp/optimisation.py  Fri Aug 29 22:11:40 
2014
@@ -290,8 +290,10 @@
             log_val = float(intensity) / ref_intensity
             if log_val < 0.0:
                 spin_string = generate_spin_string(spin=spin, 
mol_name=mol_name, res_num=resi, res_name=resn)
-                msg = "Math domain error for spin %s in R2eff value 
calculation for fixed relaxation time period data.  I=%3.3f, I_ref=%3.3f.  
The point is skipped." % (spin_string, intensity, ref_intensity)
+                msg = "Math log(I / I_ref) domain error for spin '%s' in 
R2eff value calculation for fixed relaxation time period data.  I=%3.3f, 
I_ref=%3.3f.  The point is skipped." % (spin_string, intensity, ref_intensity)
                 warn(RelaxWarning("%s" % msg))
+                point_info = "This happened for '%s' at %3.1f MHz, for 
offset=%3.1f ppm and dispersion point %3.1f Hz and time %1.2f s.\n" % 
(exp_type, frq/1E6, offset, point, time)
+                print(point_info)
             else:
                 # Calculate the R2eff value.
                 spin.r2eff[param_key] = 
calc_two_point_r2eff(relax_time=time, I_ref=ref_intensity, I=intensity)