URL:
<http://gna.org/bugs/?11004>
Summary: Model elimination
Project: relax
Submitted by: semor
Submitted on: Thursday 02/07/2008 at 19:31
Category: relax's source code
Severity: 3 - Normal
Priority: 5 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Name:
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Release: Repository: 1.2 line
Operating System: GNU/Linux
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Details:
Hi,
I recently got into a small problem related to model elimination, I think.
The relax version used was 1.2 from the repository (r4938).
The script used consisted of minimizing one model-free model, doing Monte
Carlo simulations, eliminating bad simulations and calculating errors (just
as in the sample script on page 30, section 6.2.1, of the manual, v1.2.11,
see attached file for an example with model 5).
R1s, R2s and NOEs were available from 2 magnetic fields for most residues,
some of which only had data from 1 magnetic field. For some models (5,6,7,8),
model elimination eliminated lots of simulations... When reaching the
'monte_carlo.error_analysis' call, relax crashed (the saved state just after
the eliminate() call, just before relax crashing, is available at :
http://maple.rsvs.ulaval.ca/users/semor/tmp/save_after_eliminate.bz2) with
the following error :
==============================================================
relax> monte_carlo.error_analysis(run='m5', prune=0.0)
Traceback (most recent call last):
File "/home/semor/packages/relax-1.2/relax", line 454, in ?
Relax()
File "/home/semor/packages/relax-1.2/relax", line 166, in __init__
self.interpreter.run()
File "/home/semor/packages/relax-1.2/prompt/interpreter.py", line 216, in
run
run_script(intro=self.relax.intro_string, local=self.local,
script_file=self.relax.script_file, quit=1)
File "/home/semor/packages/relax-1.2/prompt/interpreter.py", line 391, in
run_script
console.interact(intro, local, script_file, quit)
File "/home/semor/packages/relax-1.2/prompt/interpreter.py", line 343, in
interact_script
execfile(script_file, local)
File "./model_5.py", line 43, in ?
monte_carlo.error_analysis(name)
File "/home/semor/packages/relax-1.2/prompt/monte_carlo.py", line 145, in
error_analysis
self.__relax__.generic.monte_carlo.error_analysis(run=run, prune=prune)
File "/home/semor/packages/relax-1.2/generic_fns/monte_carlo.py", line 220,
in error_analysis
Xav = Xsum / float(n)
ZeroDivisionError: float division
==============================================================
It seems 'n' was zero for at least one residue...
Thanks for help with this !
Séb
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File Attachments:
-------------------------------------------------------
Date: Thursday 02/07/2008 at 19:31 Name: model_5.py Size: 1kB By: semor
<http://gna.org/bugs/download.php?file_id=3760>
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[bug #11004] Model elimination