Re: r11120 - /branches/bieri_gui/gui_bieri/analyses/auto_model_free.py -- April 28, 2010 - 00:26

I would leave it as it is. The settings dialogs are more for advanced 
users. Instead, I would design a import sequence dialog, as mentioned 
before. The default settings are for a whole analysis using relax (noe, 
r1 and r2 parameter files are created with relax and in the 
corresponding format, only the sequence could be read independently. So 
far, it has to be in the first column).

What do you think?

Cheers


Edward d'Auvergne wrote:
> Hi,
>
> I think for the parameter file settings dialog box we need to be
> clearer.  I think there could be some text introduced before the text
> entry boxes explaining what this is.  Something like:
>
> "Please enter the column numbers of your data files corresponding to
> the following molecular information:"
>
> This dialog could in the next iteration be used for each *.read() user
> function call.  This would be more useful as the sequence could be
> read out of a PDB file, and the relaxation data could come from Sparky
> output files, or Excel csv files the user used to fit the data with.
>
> I think we could also introduce in this dialog the column separator,
> with explanatory text, which defaults to 'whitespace', but could be
> changed to ',', '\t', etc.  This could even be a pre-select list the
> user chooses from.  What do you think?
>
> Cheers,
>
> Edward
>
>
>
> On 22 April 2010 06:43,  <michael.bieri@xxxxxxxxxxxxx> wrote:
>   
> > Author: michaelbieri
> > Date: Thu Apr 22 06:43:24 2010
> > New Revision: 11120
> >
> > URL: http://svn.gna.org/viewcvs/relax?rev=11120&view=rev
> > Log:
> > Parameter file settings are used and can be changed.
> >
> > 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=11120&r1=11119&r2=11120&view=diff
> > ==============================================================================
> > --- branches/bieri_gui/gui_bieri/analyses/auto_model_free.py (original)
> > +++ branches/bieri_gui/gui_bieri/analyses/auto_model_free.py Thu Apr 22 
> > 06:43:24 2010
> > @@ -545,6 +545,9 @@
> >         data.bond_length = 1.02 * 1e-10
> >         data.csa = -172 * 1e-6
> >
> > +        # Import parameter file settings.
> > +        param = ds.relax_gui.file_setting
> > +
> >         # The relaxation data (data type, frequency label, frequency, file 
> > name, dir, mol_name_col, res_num_col, res_name_col, spin_num_col, 
> > spin_name_col, data_col, error_col, sep).  These are the arguments to the 
> > relax_data.read() user function, please see the documentation for that 
> > function for more information.
> >         data.relax_data = []
> >         for i in range(3):
> > @@ -557,9 +560,9 @@
> >                 continue
> >
> >             # Append the relaxation data.
> > -            data.relax_data.append(['R1', str(frq), float(frq)*1e6, 
> > files[1], None, None, 2, 3, 4, 5, 6, 7, None])
> > -            data.relax_data.append(['R2', str(frq), float(frq)*1e6, 
> > files[2], None, None, 2, 3, 4, 5, 6, 7, None])
> > -            data.relax_data.append(['NOE', str(frq), float(frq)*1e6, 
> > files[0], None, None, 2, 3, 4, 5, 6, 7, None])
> > +            data.relax_data.append(['R1', str(frq), float(frq)*1e6, 
> > files[1], None, None, param[1], param[2], param[3], param[4], param[5], 
> > param[6], None])
> > +            data.relax_data.append(['R2', str(frq), float(frq)*1e6, 
> > files[2], None, None, param[1], param[2], param[3], param[4], param[5], 
> > param[6], None])
> > +            data.relax_data.append(['NOE', str(frq), float(frq)*1e6, 
> > files[0], None, None, param[1], param[2], param[3], param[4], param[5], 
> > param[6], None])
> >
> >         # Unresolved resiudes
> >         file = DummyFileObject()
> >
> >
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