schrodinger.application.jaguar.gui.tabs.base_tab module

class schrodinger.application.jaguar.gui.tabs.base_tab.CombinedUi

Bases: object

An object that provides access to widgets across multiple ui files

class schrodinger.application.jaguar.gui.tabs.base_tab.BaseTab(parent, input_selector=None)

Bases: PyQt6.QtWidgets.QWidget

The base class for all Jaguar tabs. Subclasses should define NAME, HELP_TOPIC, UI_MODULES, setup(), getMmJagKeywords(), restoreSettings(), and reset().

Variables

  • NAME (str) – The name of the tab

  • HELP_TOPIC (str) – The help topic for the tab

  • UI_MODULES (tuple) – A tuple of ui modules defining the tab widgets. These ui modules should be listed top to bottom. Optionally, a tuple of (tab class, attribute name) may be listed instead of a ui file to include a subtab.

  • ui (CombinedUi) – An object that provides access to all widgets from all ui files. Note that widget names should be unique amongst all ui files for the tab.

  • task_name (str) – The name of the panel this tab is part of

  • input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The AppFramework input selector frame from the panel containing this tab.

NAME = ''
HELP_TOPIC = ''
UI_MODULES = None
__init__(parent, input_selector=None)

Perform common tab initialization. All tab specific initialization should go in setup().

Parameters
setup()

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

getDefaultKeywords()

Get the default keywords for this tab. Note that defaults that exist in mmjag should not be explicitly set here.

getMmJagKeywords()

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns

All keywords that should be put into the mmjag handle

Return type

dict

Raises

schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.

loadSettings(jag_input)

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters

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

loadPerAtomSettings(jag_input, eid=None, title=None)

Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.

Parameters
saveSettings(jag_input, eid)

Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.

Parameters
reset()

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.

validate()

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns

If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.

Return type

str or NoneType

error(msg)

Display an error dialog with the specified message

Parameters

msg (str) – The message to include in the error dialog

warning(msg)

Display a warning dialog with the specified message

Parameters

msg (str) – The message to include in the warning dialog

activate()

This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.

deactivate()

This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.

class schrodinger.application.jaguar.gui.tabs.base_tab.ProvidesBasisMixin

Bases: object

A mixin for tabs that allow the user to select a basis set. This mixin is used to find tabs (via basePanel.getTab()) that can provide basis information.

Variables

basis_changed (PyQt5.QtCore.pyqtSignal) – A signal emitted when the basis set is changed

basis_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.

getBasis(mixed_name='Mixed')

Get the currently selected basis. If more than one basis set is specified, mixed_name will be returned. If the tab does not allow for specifying multiple basis sets, then this argument may be ignored.

Parameters

mixed_name (str) – The name to return if more than one basis set is specified

Returns

The currently selected basis

Return type

str

class schrodinger.application.jaguar.gui.tabs.base_tab.LoadsTheoryMixin

Bases: object

A mixin for tabs that load theory settings from an input file.

getTheoryLevel()

Get the current theory level

Returns

The current theory level. Will be one of: “DFT”, “HF”, “LMP2”, “RIMP2” or “Mixed”

Return type

str

getAllUsedTheoryLevels()
Returns

A tuple of all theory levels used

Return type

tuple

getMethod()

Get the current method. If the level of theory is DFT, the method is the functional (ex. “B3LYP” or “PWB6K”). For all other levels of theory, the method is the level of theory (“HF” or “LMP2” or “RIMP2”).

Returns

The current method

Return type

str

getFunctional()

Get the current DFT functional (ex. “B3LYP” or “PWB6K”). If the theory level is not DFT, then None will be returned.

Returns

The current DFT functional or None

Return type

str or NoneType

class schrodinger.application.jaguar.gui.tabs.base_tab.ProvidesTheoryMixin

Bases: schrodinger.application.jaguar.gui.tabs.base_tab.LoadsTheoryMixin

A mixin for tabs that allow the user to select a theory level. This mixin is used to find tabs (via basePanel.getTab()) that can provide theory information.

Variables

method_changed (PyQt5.QtCore.pyqtSignal) – A signal emitted when the theory level or DFT functional is changed

method_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.

getTheoryLevelForEid(eid)

Return the theory level set for the specified entry ID.

Parameters

eid (int) – Entry ID to get theory level for.

Returns

The theory level set for this entry ID.

Return type

str

getMethodForEid(eid)

Return the method set for the specified entry ID.

Parameters

eid (int) – Entry ID to get the method for

Returns

Method for this entry ID

Return type

str

getCommonTheoryLevel()
Returns

If all entries have the same theory level set, return the theory. level Otherwise return None

Return type

str or None

getCommonMethod()
Returns

If all entries have the same method set, return the method. Otherwise return None

Return type

str or None

getCommonFunctional()
Returns

If all entries use DFT and have the same functional set, return the functional. Otherwise return None.

Return type

str or None

class schrodinger.application.jaguar.gui.tabs.base_tab.ProvidesStructuresMixin

Bases: object

A mixin for tabs that allow the user to select structures. This mixin is used to find tabs (via basePanel.getTab()) that can provide structure information.

structureChanged

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.

MULTIPLE_STRUC_JOB_TITLE = 'batch'
getStructureTitleForJobname()

Get the structure title to be used in the job name. If the tab includes multiple structures, then MULTIPLE_STRUC_JOB_TITLE should be returned. If no structures have been specified yet, then None should be returned.

Returns

The structure title

Return type

str or NoneType