Hi Edward.
Version is:
21219
If I do this in the prompt:
--------
pipe.create(pipe_name='test', bundle='test', pipe_type='relax_disp')
spin.create(spin_name='N', spin_num=1, res_name='V', res_num=2,
mol_name=None)
spin.create(spin_name='N', spin_num=2, res_name='F', res_num=3,
mol_name=None)
spin.create(spin_name='N', spin_num=3, res_name='G', res_num=4,
mol_name=None)
spin.create(spin_name='N', spin_num=4, res_name='R', res_num=5,
mol_name=None)
spin.create(spin_name='N', spin_num=5, res_name='C', res_num=6,
mol_name=None)
relax_disp.cluster('model_cluster', ':2@N')
relax_disp.cluster('model_cluster', ':3@N')
---------
cdp.clustering
{'free spins': [':4@N', ':5@N', ':6@N'], 'model_cluster': [':2@N', ':3@N']}
Open Data Pipe Editor (Ctrl+d)
Right click the pipe, and click "Associate with new auto-analysis".
The "free spins, model_cluster" is in the line.
But if I Click "Cluster button", I cannot assign new spin ids to
'model_cluster'
since that label is not available in the dropdown.
2013/10/23 Edward d'Auvergne <[email protected]>
> This is strange. In the relax_disp branch I started the GUI with:
>
> $ relax -g
>
> Then started a new dispersion analysis, opened the prompt window and typed:
>
> relax> cdp.clustering = {
> 'free spins': [':5@N', ':9@N', ':11@N', ':12@N', ':13@N', ':14@N',
> ':25@N', ':31@N', ':33@N', ':39@N', ':42@N', ':80@N', ':87@N',
> ':89@N', ':90@N', ':111@N', ':121@N'],
> 'model_cluster': [':2@N', ':3@N', ':4@N', ':6@N', ':7@N', ':8@N',
> ':10@N', ':15@N', ':16@N', ':17@N', ':18@N', ':19@N', ':20@N',
> ':21@N', ':22@N', ':23@N', ':26@N', ':27@N', ':28@N', ':29@N',
> ':30@N', ':32@N', ':34@N', ':35@N', ':36@N', ':37@N', ':38@N',
> ':40@N', ':41@N', ':43@N', ':44@N', ':45@N', ':46@N', ':48@N',
> ':49@N', ':50@N', ':51@N', ':52@N', ':54@N', ':55@N', ':56@N',
> ':57@N', ':58@N', ':59@N', ':60@N', ':61@N', ':62@N', ':63@N',
> ':64@N', ':65@N', ':66@N', ':67@N', ':68@N', ':72@N', ':73@N',
> ':74@N', ':75@N', ':76@N', ':77@N', ':78@N', ':81@N', ':82@N',
> ':83@N', ':84@N', ':85@N', ':91@N', ':92@N', ':93@N', ':94@N',
> ':95@N', ':96@N', ':97@N', ':98@N', ':99@N', ':100@N', ':101@N',
> ':104@N', ':105@N', ':106@N', ':107@N', ':109@N', ':110@N', ':112@N',
> ':113@N', ':114@N', ':115@N', ':116@N', ':118@N', ':120@N', ':122@N',
> ':123@N', ':124@N', ':125@N', ':127@N', ':129@N']
> }
>
> Then when I click on the 'Cluster' button in the GUI, I can select
> both the 'free spins' and 'model_cluster'. Maybe I was a bit fast
> with the email. Could you update your code again, check that you have
> r21219, and then see if the problem is still there?
>
> Cheers,
>
> Edward
>
>
>
>
>
> On 23 October 2013 17:24, Troels Emtekær Linnet <[email protected]>
> wrote:
> > Hi Edward.
> >
> > I still see the same behavior.
> >
> > Best
> > Troels
> >
> >
> > 2013/10/23 Edward d'Auvergne <[email protected]>
> >>
> >> Hi Troels,
> >>
> >> This does look like it is an issue. I think I have located the
> >> problem to the _cluster_ids() method in
> >> specific_analyses/relax_disp/api.py. At least I fixed a bug in that
> >> method. Could you check again to see if it is fixed?
> >>
> >> Cheers,
> >>
> >> Edward
> >>
> >>
> >>
> >> On 22 October 2013 19:34, Troels Emtekær Linnet <[email protected]>
> >> wrote:
> >> > Hi Edward.
> >> >
> >> > Before I do a clustering analysis, I often prepare the data in
> scripts,
> >> > save
> >> > the state, and then
> >> > inspect the setup in the GUI.
> >> >
> >> > I open the relax saved state.
> >> > Open the Data Pipe Editor (Ctrl+d)
> >> > Right click the pipe, and click "Associate with new auto-analysis".
> >> >
> >> > If I open the prompt (Ctrl+p), and write
> >> > cdp.clustering
> >> >
> >> > I get
> >> > {
> >> > 'free spins': [':5@N', ':9@N', ':11@N', ':12@N', ':13@N', ':14@N',
> >> > ':25@N',
> >> > ':31@N', ':33@N', ':39@N', ':42@N', ':80@N', ':87@N', ':89@N', ':90@N
> ',
> >> > ':111@N', ':121@N'],
> >> > 'model_cluster': [':2@N', ':3@N', ':4@N', ':6@N', ':7@N', ':8@N',
> >> > ':10@N',
> >> > ':15@N', ':16@N', ':17@N', ':18@N', ':19@N', ':20@N', ':21@N', ':22@N
> ',
> >> > ':23@N', ':26@N', ':27@N', ':28@N', ':29@N', ':30@N', ':32@N', ':34@N
> ',
> >> > ':35@N', ':36@N', ':37@N', ':38@N', ':40@N', ':41@N', ':43@N', ':44@N
> ',
> >> > ':45@N', ':46@N', ':48@N', ':49@N', ':50@N', ':51@N', ':52@N', ':54@N
> ',
> >> > ':55@N', ':56@N', ':57@N', ':58@N', ':59@N', ':60@N', ':61@N', ':62@N
> ',
> >> > ':63@N', ':64@N', ':65@N', ':66@N', ':67@N', ':68@N', ':72@N', ':73@N
> ',
> >> > ':74@N', ':75@N', ':76@N', ':77@N', ':78@N', ':81@N', ':82@N', ':83@N
> ',
> >> > ':84@N', ':85@N', ':91@N', ':92@N', ':93@N', ':94@N', ':95@N', ':96@N
> ',
> >> > ':97@N', ':98@N', ':99@N', ':100@N', ':101@N', ':104@N', ':105@N',
> >> > ':106@N',
> >> > ':107@N', ':109@N', ':110@N', ':112@N', ':113@N', ':114@N', ':115@N',
> >> > ':116@N', ':118@N', ':120@N', ':122@N', ':123@N', ':124@N', ':125@N',
> >> > ':127@N', ':129@N']
> >> > }
> >> >
> >> > But if I click the "Cluster" button, The cluster ID "model_cluster'",
> is
> >> > not
> >> > available from the drop-down list.
> >> >
> >> > Should this be fixed?
> >> >
> >> > Best
> >> > Troels
> >> >
> >> > _______________________________________________
> >> > relax (http://www.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
> >> >
> >
> >
>
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