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
__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

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
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, a0: QActionEvent)
actions(self) List[QAction]
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)
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)
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
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)
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
resize(self, a0: QSize)
resize(self, w: int, h: int) None
resizeEvent(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) bool
saveGeometry(self) QByteArray
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
visibleRegion(self) QRegion
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.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
__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

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
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, a0: QActionEvent)
actions(self) List[QAction]
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)
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)
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
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)
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
resize(self, a0: QSize)
resize(self, w: int, h: int) None
resizeEvent(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) bool
saveGeometry(self) QByteArray
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
visibleRegion(self) QRegion
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.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.

CALCULATION_MODE = {'Full linear response': 0, 'Tamm-Dancoff approximation': 1}
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
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, a0: QActionEvent)
actions(self) List[QAction]
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)
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
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

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

ensurePolished(self)
enterEvent(self, event: QEnterEvent)
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
getExcitedState()

Return whether excited state check box is checked or not

Returns

state of excited state check box

Return type

bool

getMmJagKeywords()

This function returns dictionary of mmjag keywords for this widget.

Returns

mmjag keywords dictionary

Return type

dict

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)
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

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
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.

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
resize(self, a0: QSize)
resize(self, w: int, h: int) None
resizeEvent(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) bool
saveGeometry(self) QByteArray
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)
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

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
visibleRegion(self) QRegion
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.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