AtomArray Direct Loading #751
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LGTM, some discussion around overall implementation in the issue |
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| def _validate_structure(self, array: AtomArray): | ||
| # TODO: implement entity ID, sec_struct for PDB files |
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A complete implementation should handle these fields as well by setting defaults. The assumption here is that the Array is being passed and the file is no longer available. I letft it unimplemented pending a good solution
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| self._frames_collection: str | None | |||
| self._entity_type = EntityType.MOLECULE | |||
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| @classmethod | |||
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Preferred entry point is now a class method instead of over loading the init/ Much cleaner
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| class Array(Molecule): |
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All the. logic is in a new Array Class analogous to the others. This has to do a lot less work though!
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Much simplified PR that is narrower in scope and follows the suggestions from the issue thread. Namely:
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After our discussion this morning I think we came to the conclusion that a new distinct |
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Hey Brady, I'll write up my notes but we will need a way to handle and validate the inputs including for Array. So I would merge this and I can reorganize all of the inputs as a follow up |
zachcp
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WIP RE: issue #750
Pencilling out a solution before getting too deep.