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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
53 stars 16 forks source link

Conformer copy incorrect occupancy #42

Closed douweschulte closed 3 years ago

douweschulte commented 3 years ago

If an atom is shared between conformers (it's alt_loc is blank) it is now copied to all conformers as is. But it's occupancy should reflect the fact that it is now present multiple times. So the occupancy should be set to one over the amount of conformers.