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Added cylinder shape type #321

Merged
merged 12 commits into from
Dec 11, 2023
Merged

Added cylinder shape type #321

merged 12 commits into from
Dec 11, 2023

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ceriottm
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@ceriottm ceriottm commented Dec 8, 2023

Very simple, self-contained PR to include a cylinder shape - started off to switch to cylinder when headLength was zero, but it seems cleaner to have a separate object even if it was a bit more coding.

@ceriottm ceriottm requested a review from rosecers December 8, 2023 23:16
@ceriottm ceriottm marked this pull request as ready for review December 8, 2023 23:20
@ceriottm
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Wanted to make a path integral visualization and got a bit dragged away. Overall these are just a few improvements to the shapes functionality:

  • I changed the way shapes are displayed so it is much faster to add many - basically all the vertices are added at once rather than one shape at a time
  • I set things up so that when there are atom-based shapes with no explicit color definition the shapes will take the color of the corresponding atom.
  • I added a utility to make path integral visualizations.
    Ready to go, overall.

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@Luthaf Luthaf left a comment

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Could you also add the new options to the input reference?

python/chemiscope/structures/_ase.py Outdated Show resolved Hide resolved
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OK all done. @Luthaf - since Rose has things to take care of these days, if you're happy I'd merge and move on.

@ceriottm ceriottm merged commit a8d8b0f into main Dec 11, 2023
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@ceriottm ceriottm deleted the feat/arrow-no-heads branch December 11, 2023 23:19
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3 participants