Decouple library name and residue name
stestoll opened this issue · 1 comments
stestoll commented
Currently, the residue name for a spin label, e.g. R1A, is used to find the associated rotamer library file. This means that one needs to use different residue names for different rotamer libraries, even if they are for the same spin label, like R1.
I suggest to separate library file name and residue name, so that one can have several different libraries for the same spin label without having to invent new 3-letter residue names
Example R1:
- Residue name:
R1A(as commonly used in the PDB) - Library filenames
R1_md_rotlib.npzandR1_crest_rotlib.npzand ...
The SpinLabel constructor will need an input argument for the filename and one for the residue name, or better. the residue name is stored in the library file.