Spin atoms definitions in separate files instead of central `spin_atoms.txt` file
stestoll opened this issue · 1 comments
stestoll commented
Currently, a spin label library consists of a .npz rotamer library file in data/rotamer_libraries/MMM_RotLibs or data/rotamer_libraries/UserRotLibs plus an entry in data/rotamer_libraries/spin_atoms.txt.
This is not optimal, as the user needs to edit a chiLife file spin_atoms.txt to add a new spin label.
Wouldn't it be better to represent a spin label rotamer library by two files, say R1A_rotlib.npz and R1A_spins.txt, or simiar? This way, all libraries are in separate files.
mtessmer commented
The user does not need to edit spin_atoms.txt these are managed by add_label, add_dlabel, and remove_label.