Hi Angelo,
I've now implemented your idea about creating the field strength
dependent Rex file for all field strengths
(http://thread.gmane.org/gmane.science.nmr.relax.user/1428/focus=1429).
This is described in a bit more detail in the commit messages:
http://article.gmane.org/gmane.science.nmr.relax.scm/16660
http://article.gmane.org/gmane.science.nmr.relax.scm/16661
http://article.gmane.org/gmane.science.nmr.relax.scm/16662
http://article.gmane.org/gmane.science.nmr.relax.scm/16663
These changes should come out in relax 2.2.5 once released. It is
only available in the model-free auto-analysis of the
auto_analysis.dauvergne_protocol module (this is the analysis in
Michael Bieri's relax GUI).
Cheers,
Edward
On 20 March 2013 09:55, Edward d'Auvergne <edward@xxxxxxxxxxxxx> wrote:
Hi,
The comment at the top of the file is now implemented
(http://article.gmane.org/gmane.science.nmr.relax.scm/16603). However
this just missed out from being included into relax 2.2.4 by one day.
It will be present in relax 2.2.5 whenever that version is released.
As for the idea of Rex files per field strength - that is a brilliant
idea. I now have to work out how this could be implemented in relax.
I'm currently thinking of adding the 'scale' argument to the
value.write and value.display user functions. That way the value of
omega**2 for the spectrometer can be used to scale the Rex values.
Then I could use this in the model-free auto-analysis (which is
essentially a large relax script,
http://www.nmr-relax.com/api/auto_analyses.dauvergne_protocol-pysrc.html)
to produce the files automatically at the end of the analysis. I will
have to think about this for a while longer.
Cheers,
Edward
On 19 March 2013 14:53, Angelo Figueiredo <am.figueiredo@xxxxxxxxxx> wrote:
Dear Edward,
Sorry my late reply.
Thanks for the advice. I got already the new relax 2.2.4 and it seems be
running smoothly well.
About the Rex term, I think is a splendid idea to add the small comment
explaining and then appear on the final file
# Parameter description: Chemical exchange relaxation (sigma_ex = Rex /
omega**2).
Many thanks,
Angelo
p.s: maybe this is a naive idea but would be possible to get a final
file(s)
with Rex according to the magnetic field used on the calculation. I think
that would be a neat way to get properly all information.
2013/3/18 Edward d'Auvergne <edward@xxxxxxxxxxxxx>
Hi Martin and Angelo,
You have probably now seen that I have just released relax 2.2.4
(http://article.gmane.org/gmane.science.nmr.relax.user/1413) - I would
recommend you upgrade as this fixes the Rex values of zero from the
value.write user function. You'll see that the documentation for the
value.write user function now describes these small values
(http://www.nmr-relax.com/manual/value_write.html). This will still
be confusing for the user as you would still need to read the
documentation, so I might look at adding a small comment to the top of
each file describing the parameter. What do you think of the
following idea? The parameter descriptions could be added to the top
of the file as a comment, for example see the current model-free
descriptions at:
http://www.nmr-relax.com/api/specific_fns.model_free-pysrc.html
Specifically the 'desc=' arguments to the self.PARAMS.add() calls
which are normally only used in the XML relax state files. These
descriptions could then be used to add the following text to the top
of the file:
# Parameter description: Chemical exchange relaxation (sigma_ex = Rex
/ omega**2).
Do you think this would be sufficiently clear? If not, could you see
how the description can be improved? Or would you have a better idea
as to how to convey this information?
Cheers,
Edward
Re: Tiny Rex values from the value.write user function.