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logsdail avatar logsdail commented on July 29, 2024

Could create the integrated pathway and also check the validity of this? i.e. no atoms too close.

from carmm.

logsdail avatar logsdail commented on July 29, 2024

@ikowalec This seems to be something you are continuing to successfully tackle. One thought is whether the whole thing can be integrated e.g. feed in two models and, pending sanity checks like same chemical composition and unit cells, spit out a pathway once the molecules have been translated appropriately (and maybe rotated?) and then indices swapped where needed?

from carmm.

logsdail avatar logsdail commented on July 29, 2024

Currently this is all user led, but I can see a huge benefit if we can make this procedure driven.

from carmm.

logsdail avatar logsdail commented on July 29, 2024

@logsdail to integrate functionality from analyse/compare_structures.py so we can get non-matching indices.

from carmm.

logsdail avatar logsdail commented on July 29, 2024

I've integrated the functionality so it'll now pick non-matching indices for similar elements, and then automatically rearrange the indices once coupled with switch_indices; I'm going to close this and then we can re-open if we think of additional elements to add

from carmm.

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