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)
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