Hi Martin, Actually, I now know what you meant by res_num_col argument. In the revision r16127 I have added all of the column arguments to the sample script (http://www.mail-archive.com/[email protected]/msg13830.html).
Cheers, Edward On 9 May 2012 09:12, Edward d'Auvergne <[email protected]> wrote: > 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
