schrodinger.application.jaguar.gui.tabs.theory_tab module

class schrodinger.application.jaguar.gui.tabs.theory_tab.ExcitedStateInfo(excited_state, excited_state_mode, singlet, triplet)

Bases: tuple

__contains__(key, /)

Return key in self.

__len__()

Return len(self).

count(value, /)

Return number of occurrences of value.

excited_state

Alias for field number 0

excited_state_mode

Alias for field number 1

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.

singlet

Alias for field number 2

triplet

Alias for field number 3

class schrodinger.application.jaguar.gui.tabs.theory_tab.TheoryTab(parent, input_selector=None)

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

A tab for selecting the level of theory.

Variables
  • spinTreatmentChanged (PyQt5.QtCore.pyqtSignal) – A signal emitted when the spin treatment changes. No arguments are emitted. Note that this signal is not emitted when the theory level changes from DFT to HF, even if that results in a change in the state of the spin unrestricted checkbox. The theory_level_changed signal will be emitted in those cases, however, and the state of the spin unrestricted checkbox can be queried via getSpinUnrestricted.

  • excited_state_changed (PyQt5.QtCore.pyqtSignal) – A signal emitted when the state of the ‘Excited state’ checkbox changes. No arguments are emitted. The state of the excited state checkbox can be queried via getExcitedState.

  • hamiltonianChanged (PyQt5.QtCore.pyqtSignal) – A signal emitted when the Hamiltonian changes. No arguments are emitted. The current Hamiltonian can be queried via getHamiltonian.

  • THEORY_INDICES (dict) – A dictionary of {index in the theory combo box: theory name}. Note that this combo box is populated in the ui file, so this dictionary must agree with the ui file.

  • THEORY_TO_INDEX (dict) – A dictionary of {theory name: index in the theory drop down} (i.e. the reverse of THEORY_INDICES)

  • CORE_LOCALIZATION_METHODS – An OrderedDict of {localization method: mmjag keyword value} used to populate the core localization combo box.

  • VALENCE_LOCALIZATION_METHODS (collections.OrderedDict) – An OrderedDict of {localization method: mmjag keyword value} used to populate the valence localization combo box.

  • RESONANCE – An OrderedDict of {resonance method: mmjag keyword value} used to populate the resonance combo box.

  • LMP2_KEYWORDS (frozenset) – A set of keywords that may only appear if the level of theory is LMP2. This set is used in loadSettings for validation purposes.

  • DFT_OR_HF_KEYWORDS (frozenset) – A set of keywords that may only appear if the level of theory is HF or DFT. This set is used in loadSettings for validation purposes.

  • DFT_GRID_KEYWORDS (frozenset) – A set of keywords that correspond to DFT grid density. This set is used in loadSettings for validation purposes.

  • DFT_ONLY_KEYWORDS (frozenset) – A set of keywords that may only appear if the level of theory is DFT. This set is used in loadSettings for validation purposes. Note that keywords in DFT_GRID_KEYWORDS do not need to be repeated here.

  • GRID_DENSITY (collections.OrderedDict) – An OrderedDict of {grid density name: (gdftmed value, gdftfine value, gdftgrad value)} used to populate the grid density combo box.

  • GRID_DENSITY_REV (collections.OrderedDict) – An OrderedDict of {(gdftmed value, gdftfine value, gdftgrad value): grid density name} (i.e. the reverse of GRID_DENSITY)

  • EXCITED_STATE_CB_TEXT (str) – Text that will be shown for the excited state check box.

NAME = 'Theory'
HELP_TOPIC = 'JAGUAR_TOPIC_THEORY_FOLDER'
UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2023-4/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,)
THEORY_COMBO_DFT = 0
THEORY_COMBO_HF = 1
THEORY_COMBO_LMP2 = 2
THEORY_COMBO_RIMP2 = 3
THEORY_INDICES = {0: 'DFT', 1: 'HF', 2: 'LMP2', 3: 'RI-MP2'}
THEORY_TO_INDEX = {'DFT': 0, 'HF': 1, 'LMP2': 2, 'RI-MP2': 3}
CORE_LOCALIZATION_METHODS = {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}
VALENCE_LOCALIZATION_METHODS = {'Boys': 1, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}
RESONANCE = {'Full delocalization': 2, 'None': 0, 'Partial delocalization': 1}
LMP2_KEYWORDS = frozenset({'iheter', 'ireson', 'loclmp2c', 'loclmp2v', 'mp2'})
DFT_OR_HF_KEYWORDS = frozenset({'icis', 'iuhf', 'maxciit', 'nroot'})
DFT_GRID_KEYWORDS = frozenset({'gdftfine', 'gdftgrad', 'gdftmed'})
DFT_ONLY_KEYWORDS = frozenset({'dftname', 'idft'})
GRID_DENSITY = {'Fine': (-13, -13, -13), 'Maximum': (-14, -14, -14), 'Medium': (-10, -11, -12)}
GRID_DENSITY_REV = {(-14, -14, -14): 'Maximum', (-13, -13, -13): 'Fine', (-10, -11, -12): 'Medium'}
EXCITED_STATE_TYPES = {'Singlet': (1, 0), 'Singlet & Triplet': (1, 1), 'Triplet': (0, 1)}
HAMILTONIAN = {'Nonrelativistic': '', 'Scalar ZORA (relativistic)': 'zora-1c'}
EXCITED_STATE_CB_TEXT = 'Excited state (TDDFT)'
spinTreatmentChanged
excited_state_changed
hamiltonianChanged
setup()

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

getSpinTreatment(theory_level)

Return whether spin unrestricted check box is checked or not

param theory_level

Theory level to get spin treatment for.

type theory_level

str

Returns

The appropriate spin treatment for the specified theory level. :rtype: bool or NoneType

getExcitedState()

Return whether excited state check box is checked or not

Returns

If DFT or HF is currently selected, returns ExcitedStateInfo object that contains the state of the excited state checkbox, excited state mode (ITDA) and whether excited state type ‘Singlet’ is selected. If LMP2 is currently selected (which has no spin unrestricted check box), ExcitedStateInfo values are None.

Return type

ExcitedStateInfo

getTheoryLevel()

Return the current theory level being used for tab settings.

Returns

The current theory level

Return type

str

setTheoryLevel(theory_level)

Set the current level of theory.

Parameters

theory_level (str) – Level of theory to be set. Should be one of THEORY_DFT, THEORY_HF, THEORY_LMP2 or THEORY_RIMP2

getHamiltonian()

Return the current Hamiltonian setting

Returns

The current Hamiltonian setting

Return type

str

getMmJagKeywords(theory_level=None)

Return a dictionary of Jaguar keywords.

Parameters

theory_level (str) – Theory level to get the keywords for. If not specified, settings will be returned for the current theory_combo selection.

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

DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1
PdmHeight = 2
PdmWidthMM = 3
PdmHeightMM = 4
PdmNumColors = 5
PdmDepth = 6
PdmDpiX = 7
PdmDpiY = 8
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
__init__(parent, input_selector=None)

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

Parameters
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, a0: QActionEvent)
actions(self) List[QAction]
activate()

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

activateWindow(self)
addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, b: bool) bool
changeEvent(self, a0: QEvent)
childAt(self, p: QPoint) QWidget
childAt(self, ax: int, ay: int) QWidget
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, a0: QCloseEvent)
colorCount(self) int
connectNotify(self, signal: QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
deactivate()

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

deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

devType(self) int
devicePixelRatio(self) float
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
dragEnterEvent(self, a0: QDragEnterEvent)
dragLeaveEvent(self, a0: QDragLeaveEvent)
dragMoveEvent(self, a0: QDragMoveEvent)
dropEvent(self, a0: QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, event: QEnterEvent)
error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
find(a0: PyQt6.sip.voidptr) QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, a0: QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, next: bool) bool
focusOutEvent(self, a0: QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
getAllUsedTheoryLevels()
Returns

A tuple of all theory levels used

Return type

tuple

getDefaultKeywords()

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

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

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

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, a0: int) int
heightMM(self) int
hide(self)
hideEvent(self, a0: QHideEvent)
inherits(self, classname: str) bool
initPainter(self, painter: QPainter)
inputMethodEvent(self, a0: QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHint
inputMethodQuery(self, a0: Qt.InputMethodQuery) Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
isActiveWindow(self) bool
isAncestorOf(self, child: QWidget) bool
isEnabled(self) bool
isEnabledTo(self, a0: QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, signal: QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, a0: QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, a0: QKeyEvent)
keyReleaseEvent(self, a0: QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, id: int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
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
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, a0: QWidget, a1: QPoint) QPoint
mapFrom(self, a0: QWidget, a1: QPointF) QPointF
mapFromGlobal(self, a0: QPoint) QPoint
mapFromGlobal(self, a0: QPointF) QPointF
mapFromParent(self, a0: QPoint) QPoint
mapFromParent(self, a0: QPointF) QPointF
mapTo(self, a0: QWidget, a1: QPoint) QPoint
mapTo(self, a0: QWidget, a1: QPointF) QPointF
mapToGlobal(self, a0: QPoint) QPoint
mapToGlobal(self, a0: QPointF) QPointF
mapToParent(self, a0: QPoint) QPoint
mapToParent(self, a0: QPointF) QPointF
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, a0: QPaintDevice.PaintDeviceMetric) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, a0: QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, a0: QMouseEvent)
mousePressEvent(self, a0: QMouseEvent)
mouseReleaseEvent(self, a0: QMouseEvent)
move(self, a0: QPoint)
move(self, ax: int, ay: int) None
moveEvent(self, a0: QMoveEvent)
moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) QPaintEngine
paintEvent(self, a0: QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, name: str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, signal: PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
render(self, target: QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, painter: QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) None
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) None
repaint(self, a0: QRect) None
repaint(self, a0: QRegion) None
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.

resize(self, a0: QSize)
resize(self, w: int, h: int) None
resizeEvent(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) bool
saveGeometry(self) QByteArray
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
screen(self) QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, enabled: bool)
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) None
setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDisabled(self, a0: bool)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundRole(self, a0: QPalette.ColorRole)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) None
setGraphicsEffect(self, effect: QGraphicsEffect)
setHidden(self, hidden: bool)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLocale(self, locale: QLocale)
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) None
setMaximumWidth(self, maxw: int)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) None
setMinimumWidth(self, minw: int)
setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) None
setProperty(self, name: str, value: Any) bool
setScreen(self, a0: QScreen)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) None
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setUpdatesEnabled(self, enable: bool)
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
sharedPainter(self) QPainter
show(self)
showEvent(self, a0: QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, a0: QWidget)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, a0: QRect) None
update(self, a0: QRegion) None
update(self, ax: int, ay: int, aw: int, ah: int) None
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updatesEnabled(self) bool
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

visibleRegion(self) QRegion
warning(msg)

Display a warning dialog with the specified message

Parameters

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

whatsThis(self) str
wheelEvent(self, a0: QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt6.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowType
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowState
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.jaguar.gui.tabs.theory_tab.ProvidesTheoryTheoryTab(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.base_tab.ProvidesTheoryMixin, schrodinger.application.jaguar.gui.tabs.theory_tab.TheoryTab

A theory tab that sets theory level/method in addition to theory settings.

setup()

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

getDefaultKeywords()

The mmjag default DFT functional name is “”, which would cause a HF level of theory. Instead, set a default functional of B3LYP-D3.

Returns

Dictionary of default keywords for this tab.

Return type

dict

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

getMmJagKeywords()

Return a dictionary of Jaguar keywords.

Parameters

theory_level (str) – Theory level to get the keywords for. If not specified, settings will be returned for the current theory_combo selection.

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

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

getCommonMethod()
Returns

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

Return type

str or None

getCommonTheoryLevel()
Returns

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

Return type

str or None

CORE_LOCALIZATION_METHODS = {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}
DFT_GRID_KEYWORDS = frozenset({'gdftfine', 'gdftgrad', 'gdftmed'})
DFT_ONLY_KEYWORDS = frozenset({'dftname', 'idft'})
DFT_OR_HF_KEYWORDS = frozenset({'icis', 'iuhf', 'maxciit', 'nroot'})
DrawChildren = 2
DrawWindowBackground = 1
EXCITED_STATE_CB_TEXT = 'Excited state (TDDFT)'
EXCITED_STATE_TYPES = {'Singlet': (1, 0), 'Singlet & Triplet': (1, 1), 'Triplet': (0, 1)}
GRID_DENSITY = {'Fine': (-13, -13, -13), 'Maximum': (-14, -14, -14), 'Medium': (-10, -11, -12)}
GRID_DENSITY_REV = {(-14, -14, -14): 'Maximum', (-13, -13, -13): 'Fine', (-10, -11, -12): 'Medium'}
HAMILTONIAN = {'Nonrelativistic': '', 'Scalar ZORA (relativistic)': 'zora-1c'}
HELP_TOPIC = 'JAGUAR_TOPIC_THEORY_FOLDER'
IgnoreMask = 4
LMP2_KEYWORDS = frozenset({'iheter', 'ireson', 'loclmp2c', 'loclmp2v', 'mp2'})
NAME = 'Theory'
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1
PdmHeight = 2
PdmWidthMM = 3
PdmHeightMM = 4
PdmNumColors = 5
PdmDepth = 6
PdmDpiX = 7
PdmDpiY = 8
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
RESONANCE = {'Full delocalization': 2, 'None': 0, 'Partial delocalization': 1}
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
THEORY_COMBO_DFT = 0
THEORY_COMBO_HF = 1
THEORY_COMBO_LMP2 = 2
THEORY_COMBO_RIMP2 = 3
THEORY_INDICES = {0: 'DFT', 1: 'HF', 2: 'LMP2', 3: 'RI-MP2'}
THEORY_TO_INDEX = {'DFT': 0, 'HF': 1, 'LMP2': 2, 'RI-MP2': 3}
UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2023-4/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,)
VALENCE_LOCALIZATION_METHODS = {'Boys': 1, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}
__init__(parent, input_selector=None)

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

Parameters
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, a0: QActionEvent)
actions(self) List[QAction]
activate()

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

activateWindow(self)
addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, b: bool) bool
changeEvent(self, a0: QEvent)
childAt(self, p: QPoint) QWidget
childAt(self, ax: int, ay: int) QWidget
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, a0: QCloseEvent)
colorCount(self) int
connectNotify(self, signal: QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
deactivate()

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

deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

devType(self) int
devicePixelRatio(self) float
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
dragEnterEvent(self, a0: QDragEnterEvent)
dragLeaveEvent(self, a0: QDragLeaveEvent)
dragMoveEvent(self, a0: QDragMoveEvent)
dropEvent(self, a0: QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, event: QEnterEvent)
error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
excited_state_changed
find(a0: PyQt6.sip.voidptr) QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, a0: QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, next: bool) bool
focusOutEvent(self, a0: QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
getCommonFunctional()
Returns

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

Return type

str or None

getExcitedState()

Return whether excited state check box is checked or not

Returns

If DFT or HF is currently selected, returns ExcitedStateInfo object that contains the state of the excited state checkbox, excited state mode (ITDA) and whether excited state type ‘Singlet’ is selected. If LMP2 is currently selected (which has no spin unrestricted check box), ExcitedStateInfo values are None.

Return type

ExcitedStateInfo

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

getHamiltonian()

Return the current Hamiltonian setting

Returns

The current Hamiltonian setting

Return type

str

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

getSpinTreatment(theory_level)

Return whether spin unrestricted check box is checked or not

param theory_level

Theory level to get spin treatment for.

type theory_level

str

Returns

The appropriate spin treatment for the specified theory level. :rtype: bool or NoneType

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hamiltonianChanged
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, a0: int) int
heightMM(self) int
hide(self)
hideEvent(self, a0: QHideEvent)
inherits(self, classname: str) bool
initPainter(self, painter: QPainter)
inputMethodEvent(self, a0: QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHint
inputMethodQuery(self, a0: Qt.InputMethodQuery) Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
isActiveWindow(self) bool
isAncestorOf(self, child: QWidget) bool
isEnabled(self) bool
isEnabledTo(self, a0: QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, signal: QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, a0: QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, a0: QKeyEvent)
keyReleaseEvent(self, a0: QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, id: int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
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
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, a0: QWidget, a1: QPoint) QPoint
mapFrom(self, a0: QWidget, a1: QPointF) QPointF
mapFromGlobal(self, a0: QPoint) QPoint
mapFromGlobal(self, a0: QPointF) QPointF
mapFromParent(self, a0: QPoint) QPoint
mapFromParent(self, a0: QPointF) QPointF
mapTo(self, a0: QWidget, a1: QPoint) QPoint
mapTo(self, a0: QWidget, a1: QPointF) QPointF
mapToGlobal(self, a0: QPoint) QPoint
mapToGlobal(self, a0: QPointF) QPointF
mapToParent(self, a0: QPoint) QPoint
mapToParent(self, a0: QPointF) QPointF
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
method_changed
metric(self, a0: QPaintDevice.PaintDeviceMetric) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, a0: QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, a0: QMouseEvent)
mousePressEvent(self, a0: QMouseEvent)
mouseReleaseEvent(self, a0: QMouseEvent)
move(self, a0: QPoint)
move(self, ax: int, ay: int) None
moveEvent(self, a0: QMoveEvent)
moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) QPaintEngine
paintEvent(self, a0: QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, name: str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, signal: PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
render(self, target: QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, painter: QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) None
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) None
repaint(self, a0: QRect) None
repaint(self, a0: QRegion) None
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.

resize(self, a0: QSize)
resize(self, w: int, h: int) None
resizeEvent(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) bool
saveGeometry(self) QByteArray
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
screen(self) QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, enabled: bool)
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) None
setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDisabled(self, a0: bool)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundRole(self, a0: QPalette.ColorRole)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) None
setGraphicsEffect(self, effect: QGraphicsEffect)
setHidden(self, hidden: bool)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLocale(self, locale: QLocale)
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) None
setMaximumWidth(self, maxw: int)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) None
setMinimumWidth(self, minw: int)
setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) None
setProperty(self, name: str, value: Any) bool
setScreen(self, a0: QScreen)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) None
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setTheoryLevel(theory_level)

Set the current level of theory.

Parameters

theory_level (str) – Level of theory to be set. Should be one of THEORY_DFT, THEORY_HF, THEORY_LMP2 or THEORY_RIMP2

setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setUpdatesEnabled(self, enable: bool)
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
sharedPainter(self) QPainter
show(self)
showEvent(self, a0: QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
spinTreatmentChanged
stackUnder(self, a0: QWidget)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, a0: QRect) None
update(self, a0: QRegion) None
update(self, ax: int, ay: int, aw: int, ah: int) None
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updatesEnabled(self) bool
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

visibleRegion(self) QRegion
warning(msg)

Display a warning dialog with the specified message

Parameters

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

whatsThis(self) str
wheelEvent(self, a0: QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt6.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowType
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowState
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.jaguar.gui.tabs.theory_tab.ProvidesTheoryTheoryTabNoSoZora(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.theory_tab.ProvidesTheoryTheoryTab

A ProvidesTheoryTheoryTab that removes the Spin-orbit ZORA option.

HAMILTONIAN = {'Nonrelativistic': '', 'Scalar ZORA (relativistic)': 'zora-1c'}
CORE_LOCALIZATION_METHODS = {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}
DFT_GRID_KEYWORDS = frozenset({'gdftfine', 'gdftgrad', 'gdftmed'})
DFT_ONLY_KEYWORDS = frozenset({'dftname', 'idft'})
DFT_OR_HF_KEYWORDS = frozenset({'icis', 'iuhf', 'maxciit', 'nroot'})
DrawChildren = 2
DrawWindowBackground = 1
EXCITED_STATE_CB_TEXT = 'Excited state (TDDFT)'
EXCITED_STATE_TYPES = {'Singlet': (1, 0), 'Singlet & Triplet': (1, 1), 'Triplet': (0, 1)}
GRID_DENSITY = {'Fine': (-13, -13, -13), 'Maximum': (-14, -14, -14), 'Medium': (-10, -11, -12)}
GRID_DENSITY_REV = {(-14, -14, -14): 'Maximum', (-13, -13, -13): 'Fine', (-10, -11, -12): 'Medium'}
HELP_TOPIC = 'JAGUAR_TOPIC_THEORY_FOLDER'
IgnoreMask = 4
LMP2_KEYWORDS = frozenset({'iheter', 'ireson', 'loclmp2c', 'loclmp2v', 'mp2'})
NAME = 'Theory'
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1
PdmHeight = 2
PdmWidthMM = 3
PdmHeightMM = 4
PdmNumColors = 5
PdmDepth = 6
PdmDpiX = 7
PdmDpiY = 8
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
RESONANCE = {'Full delocalization': 2, 'None': 0, 'Partial delocalization': 1}
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
THEORY_COMBO_DFT = 0
THEORY_COMBO_HF = 1
THEORY_COMBO_LMP2 = 2
THEORY_COMBO_RIMP2 = 3
THEORY_INDICES = {0: 'DFT', 1: 'HF', 2: 'LMP2', 3: 'RI-MP2'}
THEORY_TO_INDEX = {'DFT': 0, 'HF': 1, 'LMP2': 2, 'RI-MP2': 3}
UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2023-4/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,)
VALENCE_LOCALIZATION_METHODS = {'Boys': 1, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}
__init__(parent, input_selector=None)

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

Parameters
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, a0: QActionEvent)
actions(self) List[QAction]
activate()

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

activateWindow(self)
addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, b: bool) bool
changeEvent(self, a0: QEvent)
childAt(self, p: QPoint) QWidget
childAt(self, ax: int, ay: int) QWidget
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, a0: QCloseEvent)
colorCount(self) int
connectNotify(self, signal: QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
deactivate()

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

deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

devType(self) int
devicePixelRatio(self) float
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
dragEnterEvent(self, a0: QDragEnterEvent)
dragLeaveEvent(self, a0: QDragLeaveEvent)
dragMoveEvent(self, a0: QDragMoveEvent)
dropEvent(self, a0: QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, event: QEnterEvent)
error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
excited_state_changed
find(a0: PyQt6.sip.voidptr) QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, a0: QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, next: bool) bool
focusOutEvent(self, a0: QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
getAllUsedTheoryLevels()
Returns

A tuple of all theory levels used

Return type

tuple

getCommonFunctional()
Returns

If all entries use DFT and have the same functional set, return the functional. 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

getCommonTheoryLevel()
Returns

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

Return type

str or None

getDefaultKeywords()

The mmjag default DFT functional name is “”, which would cause a HF level of theory. Instead, set a default functional of B3LYP-D3.

Returns

Dictionary of default keywords for this tab.

Return type

dict

getExcitedState()

Return whether excited state check box is checked or not

Returns

If DFT or HF is currently selected, returns ExcitedStateInfo object that contains the state of the excited state checkbox, excited state mode (ITDA) and whether excited state type ‘Singlet’ is selected. If LMP2 is currently selected (which has no spin unrestricted check box), ExcitedStateInfo values are None.

Return type

ExcitedStateInfo

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

getHamiltonian()

Return the current Hamiltonian setting

Returns

The current Hamiltonian setting

Return type

str

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

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

getMmJagKeywords()

Return a dictionary of Jaguar keywords.

Parameters

theory_level (str) – Theory level to get the keywords for. If not specified, settings will be returned for the current theory_combo selection.

getSpinTreatment(theory_level)

Return whether spin unrestricted check box is checked or not

param theory_level

Theory level to get spin treatment for.

type theory_level

str

Returns

The appropriate spin treatment for the specified theory level. :rtype: bool or NoneType

getTheoryLevel()

Get the current theory level

Returns

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

Return type

str

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

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hamiltonianChanged
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, a0: int) int
heightMM(self) int
hide(self)
hideEvent(self, a0: QHideEvent)
inherits(self, classname: str) bool
initPainter(self, painter: QPainter)
inputMethodEvent(self, a0: QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHint
inputMethodQuery(self, a0: Qt.InputMethodQuery) Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
isActiveWindow(self) bool
isAncestorOf(self, child: QWidget) bool
isEnabled(self) bool
isEnabledTo(self, a0: QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, signal: QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, a0: QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, a0: QKeyEvent)
keyReleaseEvent(self, a0: QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, id: int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
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
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

locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, a0: QWidget, a1: QPoint) QPoint
mapFrom(self, a0: QWidget, a1: QPointF) QPointF
mapFromGlobal(self, a0: QPoint) QPoint
mapFromGlobal(self, a0: QPointF) QPointF
mapFromParent(self, a0: QPoint) QPoint
mapFromParent(self, a0: QPointF) QPointF
mapTo(self, a0: QWidget, a1: QPoint) QPoint
mapTo(self, a0: QWidget, a1: QPointF) QPointF
mapToGlobal(self, a0: QPoint) QPoint
mapToGlobal(self, a0: QPointF) QPointF
mapToParent(self, a0: QPoint) QPoint
mapToParent(self, a0: QPointF) QPointF
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
method_changed
metric(self, a0: QPaintDevice.PaintDeviceMetric) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, a0: QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, a0: QMouseEvent)
mousePressEvent(self, a0: QMouseEvent)
mouseReleaseEvent(self, a0: QMouseEvent)
move(self, a0: QPoint)
move(self, ax: int, ay: int) None
moveEvent(self, a0: QMoveEvent)
moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) QPaintEngine
paintEvent(self, a0: QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, name: str) Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, signal: PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
render(self, target: QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, painter: QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) None
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) None
repaint(self, a0: QRect) None
repaint(self, a0: QRegion) None
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.

resize(self, a0: QSize)
resize(self, w: int, h: int) None
resizeEvent(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) bool
saveGeometry(self) QByteArray
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
screen(self) QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, enabled: bool)
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) None
setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDisabled(self, a0: bool)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundRole(self, a0: QPalette.ColorRole)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) None
setGraphicsEffect(self, effect: QGraphicsEffect)
setHidden(self, hidden: bool)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLocale(self, locale: QLocale)
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) None
setMaximumWidth(self, maxw: int)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) None
setMinimumWidth(self, minw: int)
setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) None
setProperty(self, name: str, value: Any) bool
setScreen(self, a0: QScreen)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) None
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setTheoryLevel(theory_level)

Set the current level of theory.

Parameters

theory_level (str) – Level of theory to be set. Should be one of THEORY_DFT, THEORY_HF, THEORY_LMP2 or THEORY_RIMP2

setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setUpdatesEnabled(self, enable: bool)
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
setup()

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

sharedPainter(self) QPainter
show(self)
showEvent(self, a0: QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
spinTreatmentChanged
stackUnder(self, a0: QWidget)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, a0: QRect) None
update(self, a0: QRegion) None
update(self, ax: int, ay: int, aw: int, ah: int) None
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updatesEnabled(self) bool
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

visibleRegion(self) QRegion
warning(msg)

Display a warning dialog with the specified message

Parameters

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

whatsThis(self) str
wheelEvent(self, a0: QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt6.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowType
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) Qt.WindowModality
windowOpacity(self) float
windowRole(self) str
windowState(self) Qt.WindowState
windowTitle(self) str
windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.application.jaguar.gui.tabs.theory_tab.TheoryTabNoSoZora(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.theory_tab.TheoryTab

A theory tab that removes the Spin-orbit ZORA option. Used for panels involving optimizations.

HAMILTONIAN = {'Nonrelativistic': '', 'Scalar ZORA (relativistic)': 'zora-1c'}
CORE_LOCALIZATION_METHODS = {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}
DFT_GRID_KEYWORDS = frozenset({'gdftfine', 'gdftgrad', 'gdftmed'})
DFT_ONLY_KEYWORDS = frozenset({'dftname', 'idft'})
DFT_OR_HF_KEYWORDS = frozenset({'icis', 'iuhf', 'maxciit', 'nroot'})
DrawChildren = 2
DrawWindowBackground = 1
EXCITED_STATE_CB_TEXT = 'Excited state (TDDFT)'
EXCITED_STATE_TYPES = {'Singlet': (1, 0), 'Singlet & Triplet': (1, 1), 'Triplet': (0, 1)}
GRID_DENSITY = {'Fine': (-13, -13, -13), 'Maximum': (-14, -14, -14), 'Medium': (-10, -11, -12)}
GRID_DENSITY_REV = {(-14, -14, -14): 'Maximum', (-13, -13, -13): 'Fine', (-10, -11, -12): 'Medium'}
HELP_TOPIC = 'JAGUAR_TOPIC_THEORY_FOLDER'
IgnoreMask = 4
LMP2_KEYWORDS = frozenset({'iheter', 'ireson', 'loclmp2c', 'loclmp2v', 'mp2'})
NAME = 'Theory'
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1
PdmHeight = 2
PdmWidthMM = 3
PdmHeightMM = 4
PdmNumColors = 5
PdmDepth = 6
PdmDpiX = 7
PdmDpiY = 8
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
RESONANCE = {'Full delocalization': 2, 'None': 0, 'Partial delocalization': 1}
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
THEORY_COMBO_DFT = 0
THEORY_COMBO_HF = 1
THEORY_COMBO_LMP2 = 2
THEORY_COMBO_RIMP2 = 3
THEORY_INDICES = {0: 'DFT', 1: 'HF', 2: 'LMP2', 3: 'RI-MP2'}
THEORY_TO_INDEX = {'DFT': 0, 'HF': 1, 'LMP2': 2, 'RI-MP2': 3}
UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2023-4/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,)
VALENCE_LOCALIZATION_METHODS = {'Boys': 1, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}
__init__(parent, input_selector=None)

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

Parameters
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, a0: QActionEvent)
actions(self) List[QAction]
activate()

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

activateWindow(self)
addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, b: bool) bool
changeEvent(self, a0: QEvent)
childAt(self, p: QPoint) QWidget
childAt(self, ax: int, ay: int) QWidget
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, a0: QCloseEvent)
colorCount(self) int
connectNotify(self, signal: QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
deactivate()

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

deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

devType(self) int
devicePixelRatio(self) float
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
dragEnterEvent(self, a0: QDragEnterEvent)
dragLeaveEvent(self, a0: QDragLeaveEvent)
dragMoveEvent(self, a0: QDragMoveEvent)
dropEvent(self, a0: QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, event: QEnterEvent)
error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
excited_state_changed
find(a0: PyQt6.sip.voidptr) QWidget
findChild(self, type: type, name: str = '', options:</