populated
just run the program
start to use a logger
updated
enforced single molecule must be present in the file
updated
added atomic number to mass data table
added
in the process of creating the atom_type_to_atomic_num dictionary
grouped atoms by type
filled in the atomic numbers
sorted table by atomic numbers
indentation only
added atom_type_of_atom_line
added center_of_mass and start using the vector class from python-scientific
added dipole_moment and mass_of_atom
better variable names
more complete
many corrections during tests
some formating and removal of old commented out code