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Allow passing an MDAnalysis AtomGroup as frames paramater #358

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PicoCentauri opened this issue Aug 16, 2024 · 0 comments · May be fixed by #395
Open

Allow passing an MDAnalysis AtomGroup as frames paramater #358

PicoCentauri opened this issue Aug 16, 2024 · 0 comments · May be fixed by #395
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component-python Issues related to the Python code

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@PicoCentauri
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PicoCentauri commented Aug 16, 2024

A direct passing of an MDAnalysis AtomGroup would be very helpful for people from the Bio molecular dynamics field.

As @Luthaf already mentioned one should implement a file similar to

https://github.com/lab-cosmo/chemiscope/blob/main/python/chemiscope/structures/_ase.py

A very useful additional parameter to be added, is an option to slice the frames to be shown. Since in MDAnalysis, the whole trajectory information is contained in a single object, it will require this additional parameter to allow users to select which frames they want to show. I think, this might be integrated globally for all supported frames object to maintain consistency

After a possible integration we can also promote chemiscope on the MDAnalysis website :-)

@PicoCentauri PicoCentauri added the component-python Issues related to the Python code label Aug 16, 2024
@GardevoirX GardevoirX linked a pull request Nov 18, 2024 that will close this issue
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