from ATK.TwoProbe import *

# The spacing between the wires should be 
# enough large for the wire not to interact.
xy = 10.0

# The lattice distance in the wire.
zs = 2.39

# The lattice vectors of the electode.
unit_cell = [[  xy, 0.0, 0.0],
             [ 0.0, xy , 0.0],
             [ 0.0, 0.0, 6*zs]]*Angstrom 

# Setting up the position of the atoms in the electrode.
positions = [(xy/2,  xy/2,  zs*0),
             (xy/2,  xy/2,  zs*1), 
             (xy/2,  xy/2,  zs*2), 
             (xy/2,  xy/2,  zs*3), 
             (xy/2,  xy/2,  zs*4), 
             (xy/2,  xy/2,  zs*5)]*Angstrom 

# Combining lattice vectors, positions and with elements.
electrode = PeriodicAtomConfiguration(unit_cell,[Aluminium]*6,positions)


# Setting up the central region positions for the undoped system.
scattering_positions = [(xy/2,  xy/2,  zs*0),
                       (xy/2,  xy/2,  zs*1), 
                       (xy/2,  xy/2,  zs*2), 
                       (xy/2,  xy/2,  zs*3), 
                       (xy/2,  xy/2,  zs*4), 
                       (xy/2,  xy/2,  zs*5), 
                       (xy/2,  xy/2,  zs*6), 
                       (xy/2,  xy/2,  zs*7), 
                       (xy/2,  xy/2,  zs*8), 
                       (xy/2,  xy/2,  zs*9), 
                       (xy/2,  xy/2,  zs*10), 
                       (xy/2,  xy/2,  zs*11), 
                       (xy/2,  xy/2,  zs*12), 
                       (xy/2,  xy/2,  zs*13), 
                       (xy/2,  xy/2,  zs*14)]*Angstrom 

# Creating the perfect Aluminium wire.
aluminum_wire = TwoProbeConfiguration((electrode,electrode),
                                        [Aluminium]*15,
                                         scattering_positions)

vnl_file = VNLFile("perfect_alwire.vnl")
vnl_file.addToSample(aluminum_wire,"perfect_alwire")