ties.helpers

A list of functions with a clear purpose that does not belong specifically to any of the existing units.

Functions

get_atom_names_counter(atoms)

name_counter: a dictionary with atom as the key such as 'N', 'C', etc, the counter keeps track of the last used counter for each name.

get_new_atom_names(atoms[, name_counter])

todo - add unit tests

parse_frcmod_sections(filename)

Copied from the previous TIES.

Classes

ArgparseChecker()