Nomodeco Functions

This API doc summarizes all the functions in the Nomodeco main script

nomodeco.nomodeco.get_bond_information() → DataFrame

Get bond information for all elements

Returns:

A pd.dataframe with symbol, covalent radius and vdw radius

nomodeco.nomodeco.get_mass_information() → DataFrame

Returns atomic mass for all elements using mendeleev

nomodeco.nomodeco.print_welcome_message()

Prints welcoming message in the command line

nomodeco.nomodeco.read_and_enumerate_xyz(file_path)

Directly read and automatically enumerate a .xyz file.

This function gets triggered if isotopes are used in the g2, s22 databank

nomodeco.nomodeco.reciprocal_massvector(atoms) → DataFrame

Returns the reciprocal massvector out of a list of atoms

Parameters:

atoms: a list of atoms of the atom class

Returns:

A dataframe with the reciprocal massvector

nomodeco.nomodeco.reciprocal_square_massvector(atoms) → DataFrame

Get the reciprocal square massvector using atoms.symbols

Parameters:

atoms: a list of atoms of the atom class

Returns:

A dataframe with the reciprocal square massvector

nomodeco.nomodeco.strip_numbers(string) → str

Strips the numbers of a string, e.q. H2 -> H