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
