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douweschulte / pdbtbx

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
https://crates.io/crates/pdbtbx
MIT License
49 stars 12 forks source link

Measurement #85

Closed DocKDE closed 2 years ago

DocKDE commented 2 years ago

I took the liberty of adding support for calculating angles and dihedral for atoms. I recently implemented this in my own crate and realized that it would make more sense to move this to the library. Feel free to criticize :)

douweschulte commented 2 years ago

Very nice addition. I will gladly merge it into the library. But it would be really nice if you could add at least one unit test for the two functions added. That will enable future verification of changes to the functions.

DocKDE commented 2 years ago

Yes, of course I'll do it. I only remembered after I had created the PR and then wanted to wait for your feedback.

DocKDE commented 2 years ago

Ok, added a unit test for each function and renamed dihedral function to be more consistent.

douweschulte commented 2 years ago

Nice work