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 <[email protected]> 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> > > _______________________________________________ > Message sent via/by Gna! > http://gna.org/ > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-devel mailing list > [email protected] > > 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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] 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
