Hi Michael, Why are you hardcoding the PDB heteronucleus name into the GUI? The value of 'N' is not constant in the PDB, sometimes it is 'NH'! And what if I would like to perform a natural abundance Ca analysis? And the tryptophan side chain NH group? Further along in this method, I've noticed that the CSA value and bond length are also hardcoded. All of this needs to be removed and it should be taken from the global settings dialog where it already exists.
Cheers, Edward On 10 May 2010 06:50, <[email protected]> wrote: > Author: michaelbieri > Date: Mon May 10 06:50:41 2010 > New Revision: 11179 > > URL: http://svn.gna.org/viewcvs/relax?rev=11179&view=rev > Log: > Variable for Hetero Nucleus name of PDB file was added. > > Modified: > branches/bieri_gui/gui_bieri/analyses/auto_model_free.py > > Modified: branches/bieri_gui/gui_bieri/analyses/auto_model_free.py > URL: > http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/analyses/auto_model_free.py?rev=11179&r1=11178&r2=11179&view=diff > ============================================================================== > --- branches/bieri_gui/gui_bieri/analyses/auto_model_free.py (original) > +++ branches/bieri_gui/gui_bieri/analyses/auto_model_free.py Mon May 10 > 06:50:41 2010 > @@ -521,6 +521,9 @@ > if data.structure_file == '!!! Sequence file selected !!!': > data.structure_file = None > > + # Name of heteronucleus in PDB File. > + data.het_name = 'N' > + > # The sequence data (file name, dir, mol_name_col, res_num_col, > res_name_col, spin_num_col, spin_name_col, sep). These are the arguments to > the sequence.read() user function, for more information please see the > documentation for that function. > data.seq_args = [ds.relax_gui.sequencefile, None, None, 1, None, > None, None, None] > > > > _______________________________________________ > 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
