Hi Troels,
Awesome catch! This is quite a significant bug! It was introduced in
October of last year while trying to fix another bug (r21022 in the
relax_disp branch,
http://article.gmane.org/gmane.science.nmr.relax.scm/18778).
Unfortunately our test suite coverage was not comprehensive enough so
the bugfix of r21022 silently introduced this bug.
This bug is specific to relaxation dispersion analyses. And it only
affects those who have measured full exponential curves, which would
be a lot less than half of all analyses. It is nevertheless a huge
bug!
Cheers,
Edward
On 31 August 2014 23:46, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Sun Aug 31 23:46:38 2014
New Revision: 25491
URL: http://svn.gna.org/viewcvs/relax?rev=25491&view=rev
Log:
Correction for catastrophic implementation of Monte-Carlo simulations.
And wrong implemetented "else if" statement, would add the intensity for
the simulated intensity together with
the original intensity.
This means that all intensity values send to minimisation would be twice
as high than usually.
(If spectra was not replicated.)
This was discovered for Monte-Carlo simulations of R2eff errors in
exponential fit.
The function is restricted to the analysis of errors for exponential fit
in Relax Dispersion.
Such data are normally restricted to R1rho analysis.
This will affect all analysis of R1rho data performed until now.
By pure luck, it seems that the effect of this would be that R2eff errors
are half the value they should be.
A further investigation shows, that for the selected data set, this had a
minimum on influence on the fitted parameters,
because the chi2 value would be scaled up by a factor 4.
bug #22554(https://gna.org/bugs/index.php?22554): The distribution of
intensity with errors in Monte-Carlo simulations are markedly more narrow
than expected.
task #7822(https://gna.org/task/index.php?7822): Implement user function
to estimate R2eff and associated errors for exponential curve fitting.
Modified:
trunk/specific_analyses/relax_disp/data.py
Modified: trunk/specific_analyses/relax_disp/data.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/data.py?rev=25491&r1=25490&r2=25491&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/data.py (original)
+++ trunk/specific_analyses/relax_disp/data.py Sun Aug 31 23:46:38 2014
@@ -147,7 +147,7 @@
intensity += spin.peak_intensity_sim[int_keys[i]][sim_index]
# Error intensity data.
- if error:
+ elif error:
# Error checking.
if not hasattr(spin, 'peak_intensity_err') or not
int_keys[i] in spin.peak_intensity_err:
raise RelaxError("The peak intensity errors are missing
the key '%s'." % int_keys[i])
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