StructureData_util.py 文件源码

def rel_to_abs_f(vector, cell):
    """
    Converts a position vector in interal coordinates to absolut coordinates
    in Angstroem for a film structure (2D).
    """
    # TODO this currently only works if the z-coordinate is the one with no pbc
    # Therefore if a structure with x non pbc is given this should also work.
    # maybe write a 'tranform film to fleur_film routine'?
    if len(vector) == 3:
        postionR =  np.array(vector)
        postionR_f =  np.array(postionR[:2])
        #print postionR_f
        cell_np = np.array(cell)
        cell_np = np.array(cell_np[0:2, 0:2])
        #print cell_np
        new_xy = [i for i in np.matmul(postionR_f, cell_np)]
        new_abs_pos_f = [new_xy[0], new_xy[1], postionR[2]]
        return new_abs_pos_f
    else:
        return False