INNER CODE UNIT · Python

print_pdb

Electrostatics/pdb2pqr · pdb2pqr/main.py:363

def print_pdb(args, atomlist, header_lines, missing_lines, is_cif):
    """Print PDB-format output to specified file

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

    :param argparse.Namespace args:  command-line arguments
    :param [Atom] atomlist:  atoms to write as PDB 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
    :raises RuntimeError: if atom identities exceed fixed-column PDB limits
    """
    exceeds, reasons = io.exceeds_pdb_limits(atomlist)
    if exceeds:
        raise RuntimeError(
            "Cannot write PDB-format output: " + "; ".join(reasons)
        )

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