shnitsel.io.xyz.parse
=====================

.. py:module:: shnitsel.io.xyz.parse


Functions
---------

.. autoapisummary::

   shnitsel.io.xyz.parse.parse_xyz
   shnitsel.io.xyz.parse.get_dipoles_per_xyz


Module Contents
---------------

.. py:function:: parse_xyz(f)

   Read the inputs from a text file stream into a tuple of atom names, atom numbers and positions.

   :param f: The File wrapper providing the contents of a `.xyz` file
   :type f: TextIOWrapper

   :returns: The tuple of (atom_symbols, atom_numbers, atom_positions), where the latter has dimensions [timestep][atom][direction]
   :rtype: Tuple[List[str], List[int], np.ndarray]


.. py:function:: get_dipoles_per_xyz(file, n, m)

   Read full dipole matrix from an xyz file

   :param file: Wrapper providing the contents of an `.xyz` file
   :type file: TextIOWrapper
   :param n: First index length of the dipole matrix
   :type n: int
   :param m: Second index length of the dipole matrix
   :type m: int

   :returns: The matrix of the dipole contents
   :rtype: np.ndarray