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 <[email protected]> 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 <[email protected]> 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 <[email protected]> >>> >>> 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 >> >> _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
