Hi Martin, Thanks for the feedback! I've been trying to find the 'int' verses 'intensity' problem and it looks like you have a sample script from relax 1.3.13 or earlier. At 1.3.14, the grace.write user function lines in the sample_scripts/relax_fit.py file changed from:
grace.write(x_data_type='relax_times', y_data_type='int', file='intensities.agr', force=True) to: grace.write(x_data_type='relax_times', y_data_type='intensities', file='intensities.agr', force=True) Therefore this is only a problem of using old scripts. One idea for a solution I had a long time ago was to have a special script (in the scripts directory) which can convert or upgrade scripts from one relax version to the next. However this proved to be too expensive for me, time-wise, to implement and most uses just use the docs fix as needed. Such a conversion can be quite complex when a user has a 1000 line script. As for deselect.read needing the res_num_col argument set, this is definitely the case in proteins and RNA/DNA. But for small organic molecules where there are no residues, this column would be meaningless. I am making the error messages a bit clearer, but I can't think of a solution. Would you have any ideas? Cheers, Edward On 7 May 2012 11:19, Martin Ballaschk <[email protected]> wrote: > URL: > <http://gna.org/bugs/?19717> > > Summary: relax_fit.py: write.grace, deselect.read parameters > Project: relax > Submitted by: mab > Submitted on: Mon 07 May 2012 09:19:50 AM GMT > Category: relax sample scripts > Severity: 3 - Normal > Priority: 5 - Normal > Status: None > Privacy: Public > Assigned to: None > Originator Name: > Originator Email: > Open/Closed: Open > Discussion Lock: Any > Release: 1.3.15 > Operating System: Mac OS X (Intel) > > _______________________________________________________ > > Details: > > I noticed that in the sample script relax_fit.py some parameters need to be > updated: > > * in write.grace: y_data_type needs to be 'intensities' instead of 'int', > otherwise relax complains > * deselect.read needs the res_num_col specified, otherwise relax complains: > "RelaxError: The identifier '' corresponds to more than a single spin in the > 'rx' data pipe." > > All of this can be found via the help function however. > > > > > _______________________________________________________ > > Reply to this item at: > > <http://gna.org/bugs/?19717> > > _______________________________________________ > 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
