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AtomArrayStack with varying annotations per model #489

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entropybit opened this issue Aug 6, 2023 · 1 comment
Open

AtomArrayStack with varying annotations per model #489

entropybit opened this issue Aug 6, 2023 · 1 comment

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@entropybit
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Based on comment from @padix-key on #487 I opened this issue. The problem is that currently it is not possible to manage a collection of models with different annotations on a per model basis via AtomArrayStacks. Features like occupancy or b_factors and even charges could however vary for different models of even the same molecule.
This is a conceptual problem with the current layout of AtomArrayStack.
@padix-key correct me if any of this is wrong please.

@padix-key
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Yes, this is correct, currently the only annotation, that may differ between models is coord. Probably the most work needs to go into refactoring the file interfaces, the necessary changes to _AtomArrayBase should be quite small.

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