StructureData_util.py 文件源码

def abs_to_rel_f(vector, cell, pbc):
    """
    Converts a position vector in absolut coordinates to relative coordinates
    for a film system.
    """
    # 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:
        if pbc[2] == False:
            # leave z coordinate absolut
            # convert only x and y.
            postionR =  np.array(vector)
            postionR_f =  np.array(postionR[:2])
            cell_np = np.array(cell)
            cell_np = np.array(cell_np[0:2, 0:2])
            inv_cell_np = np.linalg.inv(cell_np)
            new_xy = [i for i in np.matmul(postionR_f, inv_cell_np)]#np.matmul(inv_cell_np, postionR_f)]
            new_rel_pos_f = [new_xy[0], new_xy[1], postionR[2]]
            return new_rel_pos_f
        else:
            print 'FLEUR can not handle this type of film coordinate'
    else:
        return False