This is a really interesting idea! It may require a new user function
added to the relax trunk. I don't think it would quite fit into the
current sequence.read user function. The only issue is that the
Sparky peak list format is highly variable and highly abused. So
there would have to be a strictly enforced format in the relax reader.
I think the current assumptions of the lib.software.sparky module
should be used. This could fit nicely into a new function for
splitting up the Sparky assignment string into the residue name,
residue number, heteronucleaus name, and proton name. A new residue
could then be created from the residue info, and two spin containers
created for the heteronucleus and proton and these connected by
defining an interatomic data container between them. I think such a
user function should not be Sparky specific, but would be capable of
reading sequence data from all types of peak lists.
Are you interested in implementing this? I think this will require
some discussions and planning before a good implementation can be
found.
Regards,
Edward
On 18 June 2013 14:52, Troels E. Linnet
<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
URL:
<http://gna.org/support/?3044>
Summary: Load spins from SPARKY list
Project: relax
Submitted by: tlinnet
Submitted on: Tue 18 Jun 2013 12:52:25 PM GMT
Category: None
Priority: 5 - Normal
Severity: 3 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Operating System: GNU/Linux
_______________________________________________________
Details:
It is wished the possibility to do Spin loading according to a SPARKY file
format.
This can be handsome, when a structure has not yet been solved and released
as
pdb file.
It will also speed up the possibility to create/setup dispersion analysis
within a short amount of time.
_______________________________________________________
Reply to this item at:
<http://gna.org/support/?3044>
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Re: [sr #3044] Load spins from SPARKY list