Re: r11120 - /branches/bieri_gui/gui_bieri/analyses/auto_model_free.py -- April 27, 2010 - 19:43

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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