qp.analyze.multiwfn.get_atom_range

qp.analyze.multiwfn.get_atom_range()

Gets the range of atoms in the file 0.pdb, which is the substrate. Returns the atoms as a range string (e.g., “1-32”) and a list of atom serial numbers. This is primarily because Multiwfn needs the range string format.

Returns:

• fragment_atom_range (str) – A range of numbers represented as a string e.g., “1-32”

• fragment_atom_indices (list of int) – A list of atom serial numbers (integers)