INNER CODE UNIT · Python

create_handler

Electrostatics/pdb2pqr · pdb2pqr/hydrogens/__init__.py:67

def create_handler(hyd_path=HYD_DEF_PATH):
    """Create and populate a hydrogen handler.

    :param hyd_def_file:  path to hydrogen definition file
    :type hyd_def_file:  string or pathlib.Path object
    :return: HydrogenHandler object
    :rtype: HydrogenHandler
    """
    handler = HydrogenHandler()
    hyd_path = io.test_dat_file(hyd_path)
    with open(hyd_path) as hyd_file:
        sax.make_parser()
        sax.parseString(hyd_file.read(), handler)
    return handler


class HydrogenRoutines:
    """The main routines for hydrogen optimization.

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