Re: relax formatted files for relax reading and writing. -- October 07, 2009 - 11:45

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 <edward@xxxxxxxxxxxxx>:
> 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
> <sebastien.morin.1@xxxxxxxxx> 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
> > > <sebastien.morin.1@xxxxxxxxx> 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