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NGLview won't display solvated system #633

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stefdoerr opened this issue Jul 12, 2017 · 14 comments
Closed

NGLview won't display solvated system #633

stefdoerr opened this issue Jul 12, 2017 · 14 comments

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@stefdoerr
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@stefdoerr stefdoerr commented Jul 12, 2017

  • Version report
[sdoerr@loro Wed12:38 Downloads] python -c 'import nglview; print(nglview.__version__)'
0.6.5
[sdoerr@loro Wed12:40 Downloads] python -c 'import ipywidgets; print(ipywidgets.__version__)'
5.2.2

Hi, I'm trying to visualize a solvated system but it doesn't show anything. No protein, no ligand, no water. I tried deleting all configurations in .local/share/ and .jupyter and reinstalling conda from scratch and nglview as well and it still won't show anything.

I attach the two files. mol.pdb works fine. smol.pdb doesnt show anything

files.zip

import nglview
nglview.show_structure_file('mol.pdb')
nglview.show_structure_file('smol.pdb')
@hainm
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@hainm hainm commented Jul 12, 2017

@arose The current NGL version in nglview is 0.10.3. I tested smol.pdb in v0.10.4 here: http://nglviewer.org/ngl/ and work fine. Do you still keep 0.10.3 online?

@arose
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@arose arose commented Jul 13, 2017

I will have a look.

I don't keep older version of the webapp running. However you can create a CodePen and load an older release of NGL.

@arose
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@arose arose commented Jul 13, 2017

Works fine with the current dev version as well. I suspect this is an issue with the default representation in 0.10.3, I made some changes for 0.10.4 regarding that.

@hainm
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@hainm hainm commented Jul 13, 2017

it's not representation issue (try to clear and add lines/licorices but does not work). may be due to unsuccessful creation of Structure (or Component). Recal any of this?

@arose
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@arose arose commented Jul 13, 2017

no, don't recall. Not sure if worth investigating as it works in the more recent releases. What do you think?

@hainm
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@hainm hainm commented Jul 13, 2017

I asked because I tried with latest version in npm (v0.10.4) but still can not resolve the issue.

Or may be because of caching in web browser when I built JS. What syntax to know NGL version?

NGL.__version__

?
:d

@arose
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@arose arose commented Jul 13, 2017

NGL.Version

@hainm
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@hainm hainm commented Jul 14, 2017

@arose I dig deeper and here is the different

NOT work

nglview.show_structure_file('smol.pdb')

Work

view = nglview.NGLWidget()
view

view.add_component('./smol.pdb')

The 1st used blob while the 2nd load from filename.

@hainm
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@hainm hainm commented Jul 14, 2017

blob

@hainm
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@hainm hainm commented Jul 23, 2017

@stefdoerr which notebook version you are using?

I think the v5 version restricts how much data will be sent from Python to frontend (JS).

[I 23:30:42.996 NotebookApp] Adapting to protocol v5.1 for kernel a100ee13-f7eb-4e2a-9bbe-e400bdcfd828
[W 23:31:10.938 NotebookApp] IOPub data rate exceeded.
    The notebook server will temporarily stop sending output
    to the client in order to avoid crashing it.
    To change this limit, set the config variable
    `--NotebookApp.iopub_data_rate_limit`.

I think your solvated system (4 MB) is pretty big for notebook v5. I am not sure what we can do. uhm.

@hainm
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@hainm hainm commented Jul 23, 2017

@hainm
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@hainm hainm commented Jul 23, 2017

Here is dirty solution

jupyter notebook --NotebookApp.iopub_data_rate_limit=10000000

hey

@hainm
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@hainm hainm commented Jul 23, 2017

Just tried with notebook v 5.1.0.dev. Works fine without doing above trick.

nb5 1 0

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