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madscatt / zazzie

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explanation of "join" function #109

Closed madscatt closed 6 years ago

madscatt commented 6 years ago

This does not work in dev branch. if you try to join a segment you either get: Segments with the same name cannot be joined
or

you get: Joined segment must start with higher residd

(which has an extra d ...)

What is the expected usage of this function?

dww100 commented 6 years ago

The idea was to deal with two situations; firstly, reconnecting incorrectly split chains and secondly correcting issues where the chain ID was scrambled in the input. This was very much a first draft but I believe it is working as intended. This wasn't intended to be for joining structures if the residue numbering hadn't already been handled.

madscatt commented 6 years ago

Okay, I will add the following to the pdbrx docs

join: to join two segments at the specified row into the name of the segment of the row chosen. Note that you can not join two segments of different molecular types (moltypes), nor can you join two segments if they contain the same resid (residue numbering).

until we decide to expand the options that would enable joining segments in more advanced use cases.