Reference XYZMolecule XYZMolecule.convert

XYZMolecule.convert

convert(lattice_matrix, positional=True)

Converts XYZMolecule instance to ABCMolecule.

Parameters:

• lattice_matrix (LatticeMatrix) –

  Instance of LatticeMatrix dataclass needed for ABCMolecule class.

• positional (bool, default: True ) –

  If True, XYZ cartesian coordinates will convert to positional coordinates. If False, ABCMolecule will contain cartesian coordinates.

Returns:

• ABCMolecule –

  ABCMolecule object generated from converted XYZMolecule object.