Class ExcitedStateWidget

PyQt4.QtGui.QWidget --+
                      |
                     ExcitedStateWidget

This widget allows user to specify 'Excited state' options.

Instance Methods

[hide private]

__init__(self, parent)
Initialize widget.

populateExcitedStatesType(self, es_types)
This function is called to populate combo box that contains excited states types.

enableExcitedStatesType(self, enable)
This function is used to enable/disable combo box that defines excited states type and its label.

bool

getExcitedState(self)
Return whether excited state check box is checked or not

dict

getMmJagKeywords(self)
This function returns dictionary of mmjag keywords for this widget.

loadSettings(self, jag_input)
Restore Excited state settings from Jaguar handle.

Class Variables

[hide private]

CALCULATION_MODE = OrderedDict((("Full linear response", mm.MM...

Instance Variables

[hide private]

PyQt4.QtCore.pyqtSignal excited_state_changed = QtCore.pyqtSignal()
A signal indicating that the state of the 'Excited state' toggle has changed.

Method Details

[hide private]

init(self, parent)
(Constructor)

Initialize widget.

Parameters:

parent (QtGui.QObject) - parent of this dialog.

populateExcitedStatesType(self, es_types)

This function is called to populate combo box that contains excited states types.

Parameters:

es_types (collections.OrderedDict) - dictionary that contains names of excited states types and corresponding mmjag keywords.

enableExcitedStatesType(self, enable)

This function is used to enable/disable combo box that defines excited states type and its label.

Parameters:

enable (bool) - True or False to enable or disable widgets

getExcitedState(self)

Return whether excited state check box is checked or not

Returns: bool: state of excited state check box

getMmJagKeywords(self)

This function returns dictionary of mmjag keywords for this widget.

Returns: dict: mmjag keywords dictionary

loadSettings(self, jag_input)

Restore Excited state settings from Jaguar handle.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - The Jaguar settings to base the widget settings on

Class Variable Details

[hide private]

CALCULATION_MODE

Value:

OrderedDict((("Full linear response", mm.MMJAG_ITDA_OFF), ("Tamm-Danco
ff approximation", mm.MMJAG_ITDA_ON)))

Class ExcitedStateWidget

__init__(self, parent) (Constructor)

populateExcitedStatesType(self, es_types)

enableExcitedStatesType(self, enable)

getExcitedState(self)

getMmJagKeywords(self)

loadSettings(self, jag_input)

CALCULATION_MODE

init(self, parent)
(Constructor)