douweschulte / pdbtbx

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

Home Page:https://crates.io/crates/pdbtbx

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

Conformer copy incorrect occupancy

douweschulte opened this issue · comments

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.