Open caseyolen opened 3 years ago
class Molecule: """ Molecule is a class that is supposed to be a cornerstone in all cross-talk between different pieces of code. XML-serializable. """
def __init__( self, name: str, atoms: List[Atom], bonds: List[Bond], geom: CartesianGeometry, conformers: List[CartesianGeometry] = [], clone: bool = True, ): """""" if clone: self.name = deepcopy(name) self.atoms, self.bonds = deepcopy(atoms), deepcopy(bonds) self.geom = deepcopy(geom) if not conformers: self.conformers = [deepcopy(geom)] else: self.conformers = deepcopy(conformers) else: self.name = name self.atoms, self.bonds = atoms, bonds self.geom = geom if not conformers: self.conformers = [deepcopy(geom)] else: self.conformers = conformers def __repr__(self): return f"mol {self.name}: {len(self.atoms)} atoms {len(self.bonds)} bonds {len(self.conformers)} confs"
class Molecule: """ Molecule is a class that is supposed to be a cornerstone in all cross-talk between different pieces of code. XML-serializable. """