Package schrodinger :: Package application :: Package qsite :: Module input :: Class QMRegion

Class QMRegion

object --+
         |
        QMRegion

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

Instance Methods

__init__(self, handle)
x.__init__(...) initializes x; see help(type(x)) for signature

__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.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

_list_defaults = {'chain': '', 'hcap': 0, 'hcap_distance': 0.0...

Properties

Inherited from object: __class__

Method Details

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

Overrides: object.__init__

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.

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

Value:

{'chain': '',
 'hcap': 0,
 'hcap_distance': 0.0,
 'inscode': '',
 'mmatom': '',
 'molid': -9999,
 'qmatom': '',
 'resnum': -9999,
...