Class QMRegion

A class to provide access to a &qmregion specification and the ability to create one on the fly.

Instance Methods

[hide private]

__init__(self, handle)

__len__(self)

__getitem__(self, index)

__setitem__(self, index, qmregion)

_growLists(self)
Extend all MMIMArgLists by one element with their default values.

modify(self, index, **kwargs)
A method to modify attributes of a specific element in the qmregion list in-place.

append(self, qmregion)
Add a new QM region to the list.

Class Variables

[hide private]

_list_defaults = {"molid": _qmregion_int_default, "chain": _qm...

Method Details

[hide private]

init(self, handle)
(Constructor)

Parameters:

handle - An MMIM handle.
type - int

modify(self, index, **kwargs)

A method to modify attributes of a specific element in the qmregion list in-place.

This method is provided because Cut and HydrogenCap instances have read-only values.

append(self, qmregion)

Add a new QM region to the list.

Parameters:

qmregion (Cut or HydrogenCap) - A specification of a QM region cut or hydrogen cap.

Class Variable Details

[hide private]

_list_defaults

Value:

{"molid": _qmregion_int_default, "chain": _qmregion_str_default, "resn
um": _qmregion_int_default, "inscode": _qmregion_str_default, "qmatom"
: _qmregion_str_default, "seatom": _qmregion_str_default, "mmatom": _q
mregion_str_default, "hcap": 0, "hcap_distance": 0.0, "theory": QM,}

Class QMRegion

__init__(self, handle) (Constructor)

modify(self, index, **kwargs)

append(self, qmregion)

_list_defaults

init(self, handle)
(Constructor)