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Reference XYZMolecule

XYZMolecule

XYZMolecule(atoms, comment_line=' ', filetype='')

Class for xyz molecule object.

Parameters:

  • atoms (list[ABCCoord]) –

    List of Atoms from atomic file.

  • comment_line (str, default: is " " ) –

    Comment line of atomic file.

  • filetype (str, default: '' ) –

    The original filetype the object instance was.

Fields

species_line List of each species in species line. Similar to line 5 in VASP file.

species_amount: list[int] List of the amount of each species in species line. Similar to line 6 in VASP file.

total: int Total amount of atoms in ABCMolecule object.

amount_dict: dict[str, int] Dictionary with keys as species and fields of amount of each species.

Returns:

  • XYZMolecule –

    XYZMolecule object with defined molecule information.