INNER CODE UNIT · Python

dx_to_cube

Electrostatics/pdb2pqr · pdb2pqr/main.py:998

def dx_to_cube():
    """Convert DX file format to Cube file format.

    The OpenDX file format is defined at
    <https://www.idvbook.com/wp-content/uploads/2010/12/opendx.pdf` and the
    Cube file format is defined at
    <https://docs.chemaxon.com/display/Gaussian_Cube_format.html>.

    .. todo:: This function should be moved into the APBS code base.
    """
    desc = f"{TITLE_STR}\ndx2cube: converting OpenDX-format files to "
    desc += "Gaussian Cube format since (at least) 2015"
    parser = argparse.ArgumentParser(
        description=desc,
        formatter_class=argparse.ArgumentDefaultsHelpFormatter,
    )
    parser.add_argument("dx_input", help="name of the dx_input file")
    parser.add_argument("pqr_input", help="name of the pqr_input file")

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