def __init__(self, *args, **kwargs): quaternions = None if 'quaternions' in kwargs: quaternions = np.array(kwargs['quaternions']) del kwargs['quaternions'] Atoms.__init__(self, *args, **kwargs) if quaternions is not None: self.set_array('quaternions', quaternions, shape=(4, )) # set default shapes self.set_shapes(np.array([[3, 2, 1]] * len(self)))
def __init__(self, filename=None, *args, **kwargs): Atoms.__init__(self, *args, **kwargs) if filename: self.read_extended_xyz(filename) else: self.types = [] for atom in self: if atom.symbol not in self.types: self.types.append(atom.symbol) atom.tag = self.types.index(atom.symbol)
def __init__(self, *args, **kwargs): quaternions = None if 'quaternions' in kwargs: quaternions = np.array(kwargs['quaternions']) del kwargs['quaternions'] Atoms.__init__(self, *args, **kwargs) if quaternions is not None: self.set_array('quaternions', quaternions, shape=(4,)) # set default shapes self.set_shapes(np.array([[3, 2, 1]] * len(self)))
def __init__(self, *args, **kwargs): quaternions = None if "quaternions" in kwargs: quaternions = np.array(kwargs["quaternions"]) del kwargs["quaternions"] Atoms.__init__(self, *args, **kwargs) if quaternions is not None: self.set_array("quaternions", quaternions, shape=(4,)) # set default shapes self.set_shapes(np.array([[5, 3, 1]] * len(self)))
def __init__(self, filename=None): Atoms.__init__(self) if filename: self.read_labeled_xyz(filename)
def __init__(self, *args, **kwargs): self.pc_nc = None self.charge_n = None Atoms.__init__(self, *args, **kwargs)
def __init__(self, *args, **kwargs): AseAtoms.__init__(self, *args, **kwargs) self.__tags = []