Hi, Due to large improvements to relax's handling of generic, columnar formatted data files (see relax_io.read_spin_data_file() for this new central handling), I have now implemented the reading of generic formatted peak intensity files. Due to the new relax_io function, I was able to do this in 5 lines of code. I now just need to create the complementary relax_io.write_spin_data_file() to simplify the relax code base even further.
Regards, Edward 2009/1/6 Edward d'Auvergne <[email protected]>: > Hi, > > Ok, I'll have a look at this, probably after fixing up how relax > handles different molecules verses different conformations of the same > molecule (molecules verses models). I might have to create a special > branch for this code too, as it will break many things while under > development. > > Regards, > > Edward > > > On Tue, Dec 23, 2008 at 5:16 PM, Sébastien Morin > <[email protected]> wrote: >> Hi Ed, >> >> I tried to have a look at the code to try to implement what we discussed >> concerning the generic format... However, I'm a bit confused and would >> prefer to let you do it... >> >> Is that right for you ? >> >> Thanks for proposing me to implement this, but I'm still not an expert >> in python and algorithmics and this seems a bit too much for me right now... >> >> Enjoy the Christmas Holidays ! >> >> Regards, >> >> >> Sébastien :) >> >> >> >> >> Edward d'Auvergne wrote: >>> On Fri, Dec 5, 2008 at 8:19 PM, Sébastien Morin >>> <[email protected]> wrote: >>> >>>> Hi Edward, >>>> >>>> I agree with you. I had not think about all the other files in relax >>>> since I was so focused on the 'generic' file... but your idea of >>>> implementing this at a higher level is quite logical and would give much >>>> more flexibility to relax. Maybe we could create a branch for this, as >>>> you proposed... >>>> >>>> Concerning the generic format, what do you think we should do ? Should >>>> we just introduce variables so the user tells relax in which column >>>> things are..? The user could also tell that he uses the generic format, >>>> as well as how many header lines there are, etc... In fact, the user >>>> could, for now (until we get the automatic recognition stuff working), >>>> tell everything concerning the formatting of his file... What do you think >>>> ? >>>> >>> >>> I think it would be best to do what all the other code does for now >>> and require the user to specify all columns manually. That could be >>> the test for the generic format for now, that some of the columns have >>> been specified, so that we can still automatically determine the file >>> format. This automatic format determination is specific to the >>> generic_fns.spectrum code and not that special data object I >>> previously talked about. In the future, the test could be to pass the >>> file into this data object as a last resort if no other format is >>> found, and if a RelaxError occurs, catch it and throw a different >>> RelaxError stating that the automatic file format determination >>> failed. >>> >>> >>> >>>> Lots of work ahead ! >>>> >>> >>> Like I said, this is not a simple task ;) >>> >>> Regards, >>> >>> Edward >>> >>> >> >> > _______________________________________________ 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
