def hc1_complete_cell():
"""HC1 completed cell"""
cell = Mol(rf.read_pos(_in_data("hc1_complete_cell.xyz")))
vectors = np.array([[12.1199998856, 0.0, 0.0], [0.0, 10.2849998474, 0.0],
[-5.4720203118, 0.0, 11.2441994632]])
cell.vectors = vectors
return cell
def mol_from_file(in_name, bonding='', vectors=np.zeros((3, 3))):
"""
Return a Mol object from a file
Parameters
----------
in_name : str
Name of the file to read
bonding : str
A string determining the type of bonding in the molecule. Something like
'dis0.2' or '-13cov'
vectors : 3 x 3 np array
The unit cell vectors if pertinent
Returns
-------
atom_step : Mol object
The atomic positions in the file
"""
mol = Mol(read_pos(in_name))
mol.vectors = vectors
mol.set_bonding_str(bonding)
return mol