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Support writing multiple AtomArray to structure file #131

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dnlbauer opened this issue Sep 10, 2019 · 5 comments
Open

Support writing multiple AtomArray to structure file #131

dnlbauer opened this issue Sep 10, 2019 · 5 comments
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@dnlbauer
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The pdb specification allows pdb files with multiple different models. biotite can read these files, but there is no way to write them.

@padix-key
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padix-key commented Sep 10, 2019

You are right, this is definitely something Biotite should support. This involves not only the PDB format but all formats supported by Biotite. However, solving this issue requires quite a bunch of work, so it may take some time until I get to fix this.

@ncoish
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ncoish commented Feb 6, 2023

Is this issue still a problem? When I try to write an AtomArrayStack to a pdb file I correctly get all models written to the file.

@padix-key
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This issue is about writing different models in terms of different atoms per model (e.g. an additional atom), not just different coordinates. In other words the problem is that a list of AtomArray cannot be given to set_structure(), although the format specification would allow it.

@padix-key
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The issue title is a bit misleading, so I will clarify it.

@padix-key padix-key changed the title Support writing different models to one pdb file Support writing multiple AtomArray to structure file Feb 6, 2023
@ncoish
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ncoish commented Feb 6, 2023

This issue is about writing different models in terms of different atoms per model (e.g. an additional atom), not just different coordinates. In other words the problem is that a list of AtomArray cannot be given to set_structure(), although the format specification would allow it.

Understood. Thanks for the clarification!

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