schrodinger.application.jaguar.gui.theory_tab_widgets module¶

class schrodinger.application.jaguar.gui.theory_tab_widgets.SpinTreatmentWidget(parent)¶

Bases: PyQt6.QtWidgets.QWidget

This widget allows user to specify SCF spin treatment options.

Variables: spinTreatmentChanged (PyQt5.QtCore.pyqtSignal) – A signal indicating that the type of spin treatment has changed.

spinTreatmentChanged¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__init__(parent)¶

Initialize widget.

Parameters: parent (QtCore.QObject) – parent of this dialog.

getMmJagKeywords()¶

This function returns dictionary of mmjag keywords for this widget.

Returns: mmjag keywords dictionary
Return type: dict

loadSettings(jag_input)¶

Restore spin treatment settings from Jaguar handle.

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

getSpinTreatment()¶

Return the current spin treatment setting

Returns: The current spin treatment setting
Return type: SpinTreatment

unrestrictedAvailable()¶

Does the current setting allow for an unrestricted spin treatment?

Returns: True if the spin treatment is currently set to unrestricted or automatic. False otherwise.
Return type: bool

class schrodinger.application.jaguar.gui.theory_tab_widgets.ExcitedStateWidget(parent)¶

Bases: PyQt6.QtWidgets.QWidget

This widget allows user to specify ‘Excited state’ options.

Variables: excited_state_changed (PyQt5.QtCore.pyqtSignal) – A signal indicating that the state of the ‘Excited state’ toggle has changed.

CALCULATION_MODE = {'Full linear response': 0, 'Tamm-Dancoff approximation': 1}¶

excited_state_changed¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__init__(parent)¶

Initialize widget.

Parameters: parent (QtCore.QObject) – parent of this dialog.

populateExcitedStatesType(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(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()¶

Return whether excited state check box is checked or not

Returns: state of excited state check box
Return type: bool

enableExcitedState(enable)¶

This function is used to enable/disable TDDFT check box and excited state combo box. When TDDFT check box is disabled it will also get unchecked.

Parameters: enable (bool) – True or False to enable or disable widgets

getMmJagKeywords()¶

This function returns dictionary of mmjag keywords for this widget.

Returns: mmjag keywords dictionary
Return type: dict

loadSettings(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

setExcitedStateCheckBoxText(txt)¶

Set text for the excited state check box widget. This method is needed since we want to show different text in the Optimization task.

Parameters: txt (str) – excited state check box text

class schrodinger.application.jaguar.gui.theory_tab_widgets.HFExcitedStateWidget(parent)¶

Bases: schrodinger.application.jaguar.gui.theory_tab_widgets.ExcitedStateWidget

This widget differs from the parent only by some text, which is specific to HF theory level.

EXCITED_STATE_TEXT = 'Excited state (TDHF)'¶

MAXIMUM_ITER_TEXT = 'Maximum TDHF iterations:'¶

__init__(parent)¶

Initialize widget.

Parameters: parent (QtCore.QObject) – parent of this dialog.

class schrodinger.application.jaguar.gui.theory_tab_widgets.SpinExcitedStateController(spin_widget, es_widget, h_widget)¶

Bases: object

Controller to facilitate interaction between widget that defines spin treatment options, excited state widget and Hamiltonian widget. This controller is needed because excited states type combo box needs to be enabled or disabled depending on the state of spin treatment, excited state checkbox, and Hamiltonian combo box. This controller is also used to set and get mmjag keywords.

__init__(spin_widget, es_widget, h_widget)¶

Initialize controller, which takes spin treatment widget and excited state widgets as arguments and establishes connection between the two.

Parameters

spin_widget (SpinRestrictedWidget) – widget that defines sping treatment options
es_widget – widget that defines excited state options
h_widget (EnhancedComboBox) – combo box that defines Hamiltonian

Type

es_widget: ExcitedStateWidget

checkExcitedStatesType()¶: This function checks whether excited states type widgets should be disabled.

getMmJagKeywords()¶

This function returns dictionary of mmjag keywords for both spin restricted and excited state widgets.

Returns: mmjag keywords dictionary
Return type: dict

loadSettings(jag_input)¶

Convenience function that allows to specify both spin treatment and excited state options from a given jaguar handle.

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