Hi Martin,
I've created a bug report for this problem at
https://gna.org/bugs/?20470. The problem is that the 1OGT PDB entry
has alternate locations for a few residues - this is not a new bug but
a deficiency in the relax internal PDB parser. I'm not sure what the
best solution would be in this case. I might add the 'alt_loc'
argument to the structure.read_pdb user function to allow you to
choose one of the alternate locations, though I don't know if this is
the best solution. What do you think?
Regards,
Edward
On 31 January 2013 18:21, Edward d'Auvergne <edward@xxxxxxxxxxxxx> wrote:
Hi,
That's a strange one! I'll have to look at it tomorrow as I'm currently
waiting to board a plane at Lyon airport.
Cheers,
Edward
On Thursday, 31 January 2013, Martin Ballaschk wrote:
Hi Edward,
I have a strange problem (relax 2.1.2 @ Mac/Linux):
* create a data pipe inside relax (pipe.create)
* get 1OGT.pdb and load by
> structure.read_pdb('./1OGT.pdb', read_mol=1)
* load amide nitrogens:
> structure.load_spins(spin_id='@N', ave_pos=True)
* attach protons
> sequence.attach_protons()
Now I get a very strange error message:
"RelaxError: The unnumbered spin name 'H' already exists."
But I didn't load a single proton before and there also is none in the PDB
file?
What do you think, what is going on?
Kind Regards,
Martin
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Re: "The unnumbered spin name 'H' already exists."