Remove default for `site` keyword argument
stestoll opened this issue · 1 comments
stestoll commented
The constructors of RotamerEnsemble, SpinLabel, FluorLabel and SpinLabelTraj set a default of one for the keyword argument site (which indicates the residue number - see issue #7 ). However, there is nothing default about site 1 - it is very rarely labelled, and PDB structure often don't contain this residue if it is not resolved.
I think the default should be changed to None and the constructors should error if no residue number is provided.