RE: Extracting vectors from multiple spins -- January 06, 2010 - 17:45

Hi,
The spins are loaded in the data files... is this you mean? Or are you
referring to the function spin.create()?
Cheers


-----Original Message-----
From: edward.dauvergne@xxxxxxxxx [mailto:edward.dauvergne@xxxxxxxxx] On
Behalf Of Edward d'Auvergne
Sent: quarta-feira, 6 de Janeiro de 2010 16:17
To: Tiago Pais
Cc: relax-users@xxxxxxx
Subject: Re: Extracting vectors from multiple spins

Hi,

This is strange, it should work!  Could you file a bug report for
this?  If you include data for one or two spins that can reproduce
this, and the script that was used, I should be able to sort out what
is happening very quickly.  Though maybe it's just in the script.  If
you have the 'CA' and 'CB' spins loaded, the structure.vectors() call
should work.  Are these spins loaded into the program before calling
structure.vectors()?

Cheers,

Edward



2010/1/4 Tiago Pais <tpais@xxxxxxxxxxx>:
> I have tried that before but it doesn't work - there's the spin.name
issue.
> When it is running the second spin there is a warning message:
> > RelaxWarning: The spin ':140&:W@CD1' is already named.  Set the force flag
> to rename
> It goes like this for all the residues and then it stops:
> > The attached atom is not a proton.
> >
> > RelaxError: No vectors could be extracted.
>
> Cheers
> TiagoP
>
>
> -----Original Message-----
> From: Edward d'Auvergne [mailto:edward.dauvergne@xxxxxxxxx]
> Sent: segunda-feira, 4 de Janeiro de 2010 10:46
> To: Tiago Pais
> Cc: relax-users@xxxxxxx
> Subject: Re: Extracting vectors from multiple spins
>
> Hi,
>
> You could try something such as:
>
> relax> structure.vectors(spin_id='@CA', attached='H1', ave=False)
>
> and:
>
> relax> structure.vectors(spin_id='@CB', attached='H2', ave=False)
>
> if that is how the atoms are named.  Hope this helps.
>
> Regards,
>
> Edward
>
>
>
> 2009/12/17 Tiago Pais <tpais@xxxxxxxxxxx>:
> > Hello guys,
> >
> > Does anyone know if it is possible to extract vectors for multiple spins
> in
> > the same run?
> >
> > Lets say I would like to extract vectors for example from Ca to H1 and Cb
> to
> > H2. For the proton attached I imagine one can use the “*” character but
> for
> > the spin itself I don’t see how it can be done.
> >
> > If anyone has any idea, please reply.
> >
> > Cheers
> >
> > Tiago P
> >
> >
> >
> > **************************************
> >
> > Tiago Pais, PhD. student
> >
> > Cell Physiology & NMR
> >
> > Instituto de Tecnologia Química e Biológica-Oeiras
> >
> >
> >
> > _______________________________________________
> > relax (http://nmr-relax.com)
> >
> > This is the relax-users mailing list
> > relax-users@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-users