Hi Edward. This is now fixed.
Best Troels 2013/12/6 Edward d'Auvergne <[email protected]>: > Hi Troels, > > I'm wondering if this change might be dangerous. I think I have seen > Sparky assignments without the residue name. Maybe the RelaxError > could be converted to a RelaxWarning and then you set the residue name > to None. This should be more fail-safe without having to do any > testing. > > Regards, > > Edward > > > > On 5 December 2013 22:48, <[email protected]> wrote: >> Author: tlinnet >> Date: Thu Dec 5 22:48:16 2013 >> New Revision: 21800 >> >> URL: http://svn.gna.org/viewcvs/relax?rev=21800&view=rev >> Log: >> Extended reading of sparky files, to include residue names. >> >> Work in progress for Support Request #3044, >> (https://gna.org/support/index.php?3044) - Load spins from SPARKY list. >> >> Modified: >> trunk/lib/spectrum/sparky.py >> >> Modified: trunk/lib/spectrum/sparky.py >> URL: >> http://svn.gna.org/viewcvs/relax/trunk/lib/spectrum/sparky.py?rev=21800&r1=21799&r2=21800&view=diff >> ============================================================================== >> --- trunk/lib/spectrum/sparky.py (original) >> +++ trunk/lib/spectrum/sparky.py Thu Dec 5 22:48:16 2013 >> @@ -130,6 +130,12 @@ >> except: >> raise RelaxError("Improperly formatted Sparky file, cannot >> process the assignment '%s'." % line[0]) >> >> + # The residue name. >> + try: >> + res_name = row1[-4] >> + except: >> + raise RelaxError("Improperly formatted Sparky file, cannot >> process the assignment '%s' for residue name." % line[0]) >> + >> # Chemical shifts. >> w1 = None >> w2 = None >> @@ -165,13 +171,13 @@ >> >> # Add the assignment to the peak list object. >> if dim == 1: >> - peak_list.add(res_nums=[res_num], spin_names=[name1], >> shifts=[w1], intensity=intensity) >> + peak_list.add(res_nums=[res_num], res_names=[res_name], >> spin_names=[name1], shifts=[w1], intensity=intensity) >> elif dim == 2: >> - peak_list.add(res_nums=[res_num, res_num], spin_names=[name1, >> name2], shifts=[w1, w2], intensity=intensity) >> + peak_list.add(res_nums=[res_num, res_num], res_names=[res_name, >> res_name], spin_names=[name1, name2], shifts=[w1, w2], intensity=intensity) >> elif dim == 3: >> - peak_list.add(res_nums=[res_num, res_num, res_num], >> spin_names=[name1, name2, name3], shifts=[w1, w2, w3], intensity=intensity) >> + peak_list.add(res_nums=[res_num, res_num, res_num], >> res_names=[res_name, res_name, res_name], spin_names=[name1, name2, name3], >> shifts=[w1, w2, w3], intensity=intensity) >> elif dim == 4: >> - peak_list.add(res_nums=[res_num, res_num, res_num, res_num], >> spin_names=[name1, name2, name3, name4], shifts=[w1, w2, w3, w4], >> intensity=intensity) >> + peak_list.add(res_nums=[res_num, res_num, res_num, res_num], >> res_names=[res_name, res_name, res_name, res_name], spin_names=[name1, >> name2, name3, name4], shifts=[w1, w2, w3, w4], intensity=intensity) >> >> >> def write_list(file_prefix=None, dir=None, res_names=None, res_nums=None, >> atom1_names=None, atom2_names=None, w1=None, w2=None, data_height=None, >> force=True): >> >> >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-commits 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-commits > > _______________________________________________ > 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
