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@adamrobcarter
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Not yet optimised for speed, but this allows running the new counting on data straight from a numpy array. I've compared outputs from this and the old repos, and they're pretty similar. Not exactly the same, because the boxes aren't quite in the same place, but once I implement full control over box positions on the new repo, we should be able to make that comparison.

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Not yet optimised for speed, but this allows running the new counting on data straight from a numpy array
@adamrobcarter
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It's not super elegent, a better way would be to have a base class System or Trajectories that is subclassed into ChemfilesSystem/ChemfilesTrajectories and NumpySystem/NumpyTrajectories, but this would require the trajectories classes to not be an ancestor of Countoscope (which would be fine by me)

This was linked to issues Sep 11, 2024
@adamrobcarter
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(please don't merge currently)

@simongravelle
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(please don't merge currently)

You can select that this PR is a draft if you prefer :)

@adamrobcarter adamrobcarter marked this pull request as draft October 29, 2024 16:37
@adamrobcarter
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ah good to know you can do that, thanks!

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Handling of 3D data Allow for inputting Numpy array directly

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