Well well well. That's very smart with the list of things which should be written out.
So, I think it now boils down to a level of convenience. ---------- * Problem When I look in the "final" run directory, I do not readily have access to a file (or a plot ref: http://article.gmane.org/gmane.science.nmr.relax.devel/4425) which tells me which model has been used per spin. I see this information as vital, and I believe it should be presented as easy as possible. I can create such a list in relax, but is is not "easily reached". I do not understand why there is a desire not to include a column with the spin.model information. There is probably a deeper lying reason for this. But where should I tackle this problem? 1) The spin.model is included as column in the value.write parameter file. - Cons: This information is superfluous for the writing of each of the models. - Cons: Change of file formats can give un-expected problems for users. 2) The spin.model is included as column in the value.write parameter file for the "final" round. - Pro: This gives the overview I am looking for. - Cons: Change of file formats can give problems. 3) A "model" file is written out for the "final" round. - Cons: It is annoying to compare between two files. 4) Duplicates of all parameter files, where the copy include the spin.model as a column. Well, dublicate of files is not "nice". ------------ Given that linux have the ability to merge text files: > paste kex.out dw.out I can "survive" with option 3, and I think this is what you are hinting for. Best Troels Troels Emtekær Linnet 2013/9/10 Edward d'Auvergne <[email protected]>: > Hi, > > In that case you can use the power of the value.write user function: > > value.write(param=['model', 'kex'], file=... > > But this should be in a new file. The standard kex.out file which > contains the kex value from all models is the desired outcome. It > should not matter what model the kex value comes from, as long as that > model can be considered reasonable for the system. If you would like > the kex.out file per model, that already exists. It will be output > for each model in the directory for that model. > > Regards, > > Edward > > > > > On 10 September 2013 16:22, Troels E. Linnet > <[email protected]> wrote: >> Follow-up Comment #1, sr #3078 (project relax): >> >> Hi Edward. >> >> You suggested: >> value.write(param='model', file=... >> >> but that would create a new file for writing out the models ? >> >> I would like to have the model information included when you write out a >> parameter like 'kex'. >> >> In the same way that you have for example for kex: >> mol_name res_num res_name spin_num spin_name value error >> >> I would like to also include spin_model >> >> The reason for this, is that in the "final" run, you would have one kex.out >> file, with a mixup of the different models. >> >> _______________________________________________________ >> >> Reply to this item at: >> >> <http://gna.org/support/?3078> >> >> _______________________________________________ >> Message sent via/by Gna! >> http://gna.org/ >> >> >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-devel 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-devel _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel 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-devel
