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Reference ABCMolecule

ABCMolecule

ABCMolecule(unitcell, positional, atoms, comment_line=' ', frozen_atoms=[['']], filetype='unitcell')

Class for ABC molecule object.

Parameters:

  • unitcell (LatticeMatrix) –

    Instance of LatticeMatrix dataclass needed for ABCMolecule class.

  • positional (bool, default: True ) –

    If True, given ABCCoords are positional coordinates. If False, given ABCCoords are cartesian coordinates in Angstroms.

  • atoms (list[ABCCoord]) –

    List of Atoms from atomic file.

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

    Comment line of atomic file.

  • frozen_atoms (optional list[list[str]], default: [['']] ) –

    If there are frozen atoms, indicate them here.

  • filetype (str, default: is "unitcell" ) –

    The original filetype the object instance was.

Fields

species_line: list[str] 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:

  • ABCMolecule –

    ABCMolecule object with defined molecule information.