Hi Michael, As this is the argument for the structure.load_spins() user function, I think we should identify it a bit better. It is not an atom name but a full spin ID string (i.e. it can identify structures, residues, and spins). Maybe pdb_spin_id? Whatever the name is, it can be explained in the class __init__() docstring. In the future this should become redundant as the data pipe filled by the user (using structure.load_spins() or sequence.read(), as well as all the other user functions) can be passed into the __init__() methods.
Regards, Edward On 31 May 2010 03:07, <[email protected]> wrote: > Author: michaelbieri > Date: Mon May 31 03:07:27 2010 > New Revision: 11218 > > URL: http://svn.gna.org/viewcvs/relax?rev=11218&view=rev > Log: > New argument for label of hetero nucleus in PDB file is added. > > The idea is to create a settings entry, where users can specify the name of > the heteronucleus. This is not important to select type of hetero nucleus (C, > N...), but also to define the exact name of the heteronucleus (N, NH, HN, > N1....). > > Modified: > branches/bieri_gui/gui_bieri/analyses/auto_noe.py > > Modified: branches/bieri_gui/gui_bieri/analyses/auto_noe.py > URL: > http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/analyses/auto_noe.py?rev=11218&r1=11217&r2=11218&view=diff > ============================================================================== > --- branches/bieri_gui/gui_bieri/analyses/auto_noe.py (original) > +++ branches/bieri_gui/gui_bieri/analyses/auto_noe.py Mon May 31 03:07:27 2010 > @@ -515,7 +515,7 @@ > data = self.assemble_data() > > # Execute. > - NOE_calc(filename=data.filename, seq_args=data.seq_args, > pipe_name='noe'+'_'+str(time.asctime(time.localtime())), > noe_ref=data.ref_file, noe_ref_rmsd=data.ref_rmsd, noe_sat=data.sat_file, > noe_sat_rmsd=data.sat_rmsd, unresolved=data.unresolved, > pdb_file=data.structure_file, results_folder=data.save_dir, > int_method='height', heteronuc=data.heteronuc, proton=data.proton) > + NOE_calc(filename=data.filename, seq_args=data.seq_args, > pipe_name='noe'+'_'+str(time.asctime(time.localtime())), > noe_ref=data.ref_file, noe_ref_rmsd=data.ref_rmsd, noe_sat=data.sat_file, > noe_sat_rmsd=data.sat_rmsd, unresolved=data.unresolved, > pdb_file=data.structure_file, results_folder=data.save_dir, > int_method='height', heteronuc=data.heteronuc, proton=data.proton, > hetnuc_pdb='@N') > > # Feedback about success. > wx.CallAfter(self.gui.controller.log_panel.AppendText, > '\n\n__________________________________________________________\n\nSuccessfully > calculated NOE > values\n__________________________________________________________') > > > _______________________________________________ > relax (http://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://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
