INNER CODE UNIT · Python

print_pqr

Electrostatics/pdb2pqr · pdb2pqr/main.py:320

def print_pqr(args, pqr_lines, header_lines, missing_lines, is_cif):
    """Print PQR-format output to specified file

    .. todo::  Move this to another module (io)

    :param argparse.Namespace args:  command-line arguments
    :param [str] pqr_lines:  output lines (records)
    :param [str] header_lines:  header lines
    :param [str] missing_lines:  lines describing missing atoms (should go
        in header)
    :param bool is_cif:  flag indicating CIF format
    """
    with open(args.output_pqr, "w") as outfile:
        # Adding whitespaces if --whitespace is in the options
        if header_lines:
            _LOGGER.warning(
                f"Ignoring {len(header_lines)} header lines in output."
            )

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