xyz

esta.general.xyz

Xyz class to handle data related to xyz file/files

Xyz

Xyz class to read and write files containing data for one or more atomic structures in xyz format

__init__()

read_xyz(filename)

Parameters

filename : string name of xyz file containing all xyz atomic positions and atomic lables

Returns:

• pos ( array ) –

  array of shape (no_of_strs, natoms, 3)

• label ( list ) –

  list of atomic labels containing all atomic symbols

read_xyz_all(filename)

Parameters:

• filename (string) –

  name of xyz file containing all xyz atomic positions and atomic lables

Returns:

• pos ( array ) –

  array of of shape (no_of_strs, natoms, 3)

• label ( list ) –

  list of atomic labels containing all atomic symbols