Hi, It's not urgent to get this implemented as no one is currently waiting for the code, and it doesn't effect the rest of the program. I was just offering a way out as even I would struggle with this job. So feel free to keep running with this (and I'll continue to drop many hints). As for relaxation dispersion analysis, I have recently silently added some data to the test suite for this ;) You can see it in test_suite/shared_data/peak_lists/700mhz-263k-1m-*, though obviously not complete. The script test_suite/system_tests/scripts/1UBQ_relax_fit.py uses this data, but rather than doing relaxation dispersion, it is doing exponential curve-fitting. This can be copied and modified later for the new 'relax_disp' data pipe type. And the S2 prediction would be a welcome addition too.
Cheers, Edward On Thu, Dec 4, 2008 at 9:08 PM, Sébastien Morin <[EMAIL PROTECTED]> wrote: > Hi again Edward, > > Thanks for proposing some help ! > > If this is not urgent, I would like to continue trying to make my way > within this problem which allows me to progress quite fast in code > development... However, if this is urgent, go ahead and take over right > now as I will have plenty of other occasions to contribute (consistency > tests improvements, jw mapping using multiple field data at once, > relaxation dispersion analysis, S2 prediction using the contact model of > Zhang & Bruschweiler, etc)... > > Regards, > > > Séb :) > > > > Edward d'Auvergne wrote: >> Sorry, this task of the generic formatted file is far more complicated >> than I thought. It's structure should be modelled after the >> generic_fns.value.read() function, as this takes a similarly formatted >> file. Flexibility here is key - any int arguments for the >> mol_name_col, res_num_col, res_name_col, spin_num_col, spin_name_col >> should be acceptable. I.e. you can put this information at the end of >> the file if you are crazy enough. But most of the code in >> generic_fns.value.read() can be used. It just needs to be shifted >> into functions of generic_fns.spectrum such as >> number_of_header_lines() and intensity_generic(). >> >> In the future I might write some functions in generic_fns.mol_res_spin >> to parse any spin specific but generically formatted file. But for >> now, the generic_fns.value.read() function needs to be mimicked. This >> is an insanely complex task, considering the additional flexibility I >> talked about in >> https://mail.gna.org/public/relax-devel/2008-12/msg00016.html >> especially the automatic reading with the spin specific columns being >> allowed to be anywhere. So if you think this is too much, I can take >> over at any point. >> >> Regards, >> >> Edward >> >> >> >> On Thu, Dec 4, 2008 at 7:30 PM, <[EMAIL PROTECTED]> wrote: >> >>> Author: semor >>> Date: Thu Dec 4 19:30:11 2008 >>> New Revision: 8138 >>> >>> URL: http://svn.gna.org/viewcvs/relax?rev=8138&view=rev >>> Log: >>> Modified the autodetection code for the generic format. >>> >>> This now recognizes the most generic format as in >>> 'test_suite/shared_data/peak_lists/generic_intensity2.txt'. >>> >>> >>> Modified: >>> 1.3/generic_fns/spectrum.py >>> >>> Modified: 1.3/generic_fns/spectrum.py >>> URL: >>> http://svn.gna.org/viewcvs/relax/1.3/generic_fns/spectrum.py?rev=8138&r1=8137&r2=8138&view=diff >>> ============================================================================== >>> --- 1.3/generic_fns/spectrum.py (original) >>> +++ 1.3/generic_fns/spectrum.py Thu Dec 4 19:30:11 2008 >>> @@ -254,7 +254,7 @@ >>> break >>> >>> # Generic format. >>> - if line[0] in ['mol_name', 'res_num', 'res_name', 'spin_num', >>> 'spin_name']: >>> + if line[0] in ['mol_name', 'res_num', 'res_name', 'spin_num', >>> 'spin_name'] or line[0] in ['Num', 'Name']: >>> return 'generic' >>> >>> # Sparky format. >>> >>> >>> _______________________________________________ >>> relax (http://nmr-relax.com) >>> >>> This is the relax-commits 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-commits >>> >>> >> >> _______________________________________________ >> relax (http://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://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://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
