Re: r11218 - /branches/bieri_gui/gui_bieri/analyses/auto_noe.py -- May 31, 2010 - 13:34

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,  <michael.bieri@xxxxxxxxxxxxx> 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__________________________________________________________')
>
>
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