Hi.
I got a bounce from the gna-server, so I'm sending this again.
At the moment I have a bunch of data sets that have been fitted with
relax-1.2.14 using the AIC model selection.
My supervisor wants to test the data sets using the Palmer methodology
instead of using AIC or something similar.
I've used FAST Modelfree before, so for fast results I'm running that at the
moment.
Since I'm much more used to relax, I'd prefer to use that instead.
In order to add the Chi2 and F-tests, is it possible to do this within a
relax script or would I need to dig into the source code?
/Carl
________________________________________
Från: Edward d'Auvergne [edward.dauvergne@xxxxxxxxx]
Skickat: den 12 februari 2010 11:34
Till: Carl Diehl
Kopia: relax-users@xxxxxxx
Ämne: Re: Palmer model selection
Hi,
This model selection method used to be supported in relax. No one has
used it in many, many years, so this code has deteriorated and appears
not to work anymore. I think this was last used in the 0.3 relax
versions well over 7 years ago. The deterioration might be related to
relax now using proper STAR format parsing of Art's mfout file. The
F-tests are only implemented in Modelfree4 and not relax, so this
binary needs to be used as an optimisation engine in relax.
At the moment I don't have the time to repair this. This requires
minimally the extraction of the chi-squared values and F-test info
from the modelfree4 mfout file. This code is so old though that it
may require adding the functionality to execute Modelfree4 with the
model pairs to produce the F-test info. Alternatively if relax is
used as the optimisation engine, the chi-squared and F-tests could be
added directly to relax. In any case, this won't be trivial. But if
anyone would like to contribute this functionality, it would be most
welcome for comparisons and historical purposes. If you require fast
results, I would recommend looking at the FAST ModelFree
(http://xbeams.chem.yale.edu/~loria/software.php) or Art's scripts.
Regards,
Edward
On 12 February 2010 10:50, Carl Diehl <Carl.Diehl@xxxxxxxxx> wrote:
Hi.
Is there any version of relax with a working model selection using the
Palmer method?
Both in relax-1.2.15 and -1.3.4 the method don't seem to be supported?
If not, how difficult would it be to implement it in relax?
Regards,
Carl Diehl
Biophysical Chemistry
Lund University
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SV: Palmer model selection