Re: r13891 - /branches/xyz/generic_fns/structure/main.py -- July 27, 2011 - 11:29

Hi,

Ok, no need to name the spins.  Defaulting to the spin number where
ever the spin name is asked for would then be best.  I'm not sure how
often this will occur, but maybe in the future users will send in bug
reports for these problems.

Cheers,

Edward


On 26 July 2011 18:21, Han Sun <hasu@xxxxxxxxxxxxxxxxx> wrote:
> Hi Edward,
>
> We can do this check. I don't think it is a good idea to name the spin. It
> will be a bit confusing then. In the NMRDev and openbabel it just use the
> spin number.
>
> Best
> Han
>
> On Jul 26, 2011, at 6:09 PM, Edward d'Auvergne wrote:
>
> > Hi,
> >
> > I would then do a check, if there is no spin name, then use the number
> > as a last resort.  I also have another suggestion, and that is to
> > either set the spin name to the element value in the XYZ file, or to
> > set the name to the element plus atom number (i.e. 'H39').  The spin
> > naming would need to be done at the point of reading the XYZ file.
> > What do you think about atom names in this case?  I know most small
> > molecule software will come up with their own naming scheme, so maybe
> > relax could do this as well?
> >
> > Regards,
> >
> > Edward
> >
> >
> >
> > On 26 July 2011 18:00, Han Sun <hasu@xxxxxxxxxxxxxxxxx> wrote:
> > > Hi Edward,
> > >
> > > yes, I don't have the spin.name, therefore I used the spin.num instead.
> > > How
> > > I should fix it then?
> > >
> > > Best
> > > Han
> > >
> > >
> > > On Jul 26, 2011, at 5:51 PM, Edward d'Auvergne wrote:
> > >
> > > > Hi Han,
> > > >
> > > > This change might need a slight fix:
> > > >
> > > > > @@ -602,7 +602,7 @@
> > > > >
> > > > >       # Print out of modified spins.
> > > > >       if verbosity:
> > > > > -            print(("Extracted " + spin.name + "-" + attached_name + "
> > > > > vectors for " + repr(id) + '.'))
> > > > > +            print(("Extracted " + str(spin.num) + "-" +
> > > > > str(attached_name) + " vectors for " + repr(id) + '.'))
> > > >
> > > > In your case, is the name missing?  The spin number should be in 'id'
> > > > so using the name at the start would be better.
> > > >
> > > > Cheers,
> > > >
> > > > Edward
> > > >
> > > > _______________________________________________
> > > > relax (http://nmr-relax.com)
> > > >
> > > > This is the relax-devel mailing list
> > > > relax-devel@xxxxxxx
> > > >
> > > > 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