Re: Discrepancy for the cluster ID's saved in state an available in GUI. -- October 23, 2013 - 18:04

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 <edward@xxxxxxxxxxxxx>

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 <tlinnet@xxxxxxxxxxxxx> wrote:
> Hi Edward.
>
> I still see the same behavior.
>
> Best
> Troels
>
>
> 2013/10/23 Edward d'Auvergne <edward@xxxxxxxxxxxxx>
>>
>> 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 <tlinnet@xxxxxxxxxxxxx>
>> 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)
>> >
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