gaussian_parser

class gaussian_parser.Atom(symbol, coordinates)

coordinates: tuple

Alias for field number 1

symbol: str

Alias for field number 0

gaussian_parser.numerate_strings(string_list) → list

Enumerates all strings in a list based on occurence

Attributes:

a list of strings representing atom symbols [“H”,”O”,”H”]

Return:

Enumerated list based on occurence

gaussian_parser.parse_cartesian_force_constants(inputfile, n_atoms) → array

Parses the second derivative matrix out of the gaussian.log file. In Gaussian the second derivative matrix is given as lower triangular, Nomodeco.py uses the full matrix for the calculation

Attributes:

inputfile:

the gaussian.log inputfile

n_atoms: int

a integer with the number of atoms in the structure

gaussian_parser.parse_xyz(inputfile)

Parses the xyz coordinates from the gaussian log file and converts into a object of molecule class

Attributes:

inputfile:

the gaussian.log file as an inputfile

Return:

A object of the Molecule class