schrodinger.application.jaguar.gui.tabs.optimization_tab module

class schrodinger.application.jaguar.gui.tabs.optimization_tab.OptimizationTab(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.coordinates.CoordinateTab

NAME = 'Optimization'

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.optimization_tab_ui' from '/scr/buildbot/savedbuilds/2021-2/NB/build-118/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/optimization_tab_ui.py'>,)

HELP_TOPIC = 'JAGUAR_TOPIC_OPTIMIZATION_FOLDER'

CONVERGENCE_CRITERIA = {'Custom': 6, 'Default': 2, 'Loose': 3, 'Tight': 5}

INITIAL_HESSIAN = {'Fischer-Almlof guess': -1, 'Quantum-mechanical': 4, 'Schlegel guess': 0, 'Unit Hessian': 1}

COORDINATE_OPTS = {'Cartesian': 0, 'Redundant internal': 1, 'Z-matrix': 2}

ALL_CONSTRAINTS_BUTTON = {0: (True, 'Add Selected Atoms'), 1: (True, 'Add Selected Atoms'), 2: (True, 'Add Selected Atoms'), 3: (True, 'Add Selected Atoms'), 4: (True, 'Add All Atom Pairs'), 5: (True, 'Add All Bond Angles'), 6: (True, 'Add All Torsions')}

SETS_IACCG_CUSTOM = True

setup()

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

getMmJagKeywords()

This function returns dictionary of mmjag keywords for this tab. Since this tab does not set any keywords it returns an empty dictionary.

Returns

mmjag keywords dictionary

Return type

dict

getConvergenceKeywords()

Get keywords from convergence criteria widgets.

Returns

A dictionary of keywords

Return type

dict

loadSettings(jag_input)

Restore scan coordinates settings from Jaguar handle.

Parameters

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

loadConvergenceKeywords(jag_input)

Load the convergence criteria settings.

Parameters

jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to load.

loadConstraintCoordinates(jag_input)

Load constraint coordinates from Jaguar handle.

Parameters

jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar handle where tab settings are saved.

saveSettings(jag_input, eid=None)

Save constraint coordinate settings in jaguar handle.

See parent class for argument documentation

deleteCurrentRow()

This function is called to delete row which is currently selected from the coordinates table.

deleteAllRows()

This function is called to delete all rows from the coordinates table.

addCoordinate(st, atoms, coordinate_type, target_value=None)

Add new coordinate row.

Parameters

• st (schrodinger.structure.Structure) – structure

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

• target_value (float) – target coordinate value

convergenceTypeChanged(index)

This function is called when convergence type is changed. If ‘Custom’ is selected extra options frame is shown. Otherwise, it is hidden.

Parameters

index (int) – convergence type combo box index

pickCompleted(atoms)

This slot is called when required number of atoms for the current coordinate type has been picked.

Parameters

atoms (list) – list of atom indices

updateAllConstraintsPB()

This function is called when coordinate type is changed to update text and visibility of the button that adds all constraints.

addConsButtonPressed()

This function is called when ‘add all constraints/add selected atoms’ button is clicked. It determines current coordinate type and calls appropriate function to add all/selected constraints.

getAllAtomPairs(st)

This function returns a list of all possible atom pairs in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains pairs of atom indices

Return type

list

getAllAngles(st)

This function returns list that contains lists of atoms for each bond angle in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains lists of atom indices for each bond angle

Return type

list

getAllTorsions(st)

This function returns list that contains lists of atoms for each torsion angle in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains lists of atom indices for each torsion

Return type

list

DrawChildren = 2

DrawWindowBackground = 1

IgnoreMask = 4

class PaintDeviceMetric

Bases: int

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

Bases: int

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

__init__(parent, input_selector=None)

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

Parameters

• parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget

• input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The panel’s input selector widget, if available.

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, 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, QAction)

addActions(self, Iterable[QAction])

adjustSize(self)

allCoordinatesDeleted

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

close(self) → bool

closeEvent(self, QCloseEvent)

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

coordinateAdded

coordinateDeleted

coordinateDeselected

coordinateSelected

create(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, 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: QObject = None) [signal]

devType(self) → int

devicePixelRatio(self) → int

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(self)

disconnectNotify(self, QMetaMethod)

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → sip.voidptr

ensurePolished(self)

enterEvent(self, QEvent)

error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(sip.voidptr) → QWidget

findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject

findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]

focusInEvent(self, QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, bool) → bool

focusOutEvent(self, 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

getContentsMargins(self) → Tuple[int, int, int, int]

getDefaultKeywords()

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

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) → QPixmap

grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape])

grabShortcut(self, 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, int) → int

heightMM(self) → int

hide(self)

hideEvent(self, QHideEvent)

inherits(self, str) → bool

initPainter(self, QPainter)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHints

inputMethodQuery(self, Qt.InputMethodQuery) → Any

OptimizationTab.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isEnabled(self) → bool

isEnabledTo(self, 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, QMetaMethod) → bool

isVisible(self) → bool

isVisibleTo(self, QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, QKeyEvent)

keyReleaseEvent(self, QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, 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

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

• eid (str) – The entry id of the structure in jag_input

• title (str) – The title of the structure in jag_input

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, QWidget, QPoint) → QPoint

mapFromGlobal(self, QPoint) → QPoint

mapFromParent(self, QPoint) → QPoint

mapTo(self, QWidget, QPoint) → QPoint

mapToGlobal(self, QPoint) → QPoint

mapToParent(self, QPoint) → QPoint

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

metric(self, QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(self, QMouseEvent)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

paintEngine(self) → QPaintEngine

paintEvent(self, 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, 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, PYQT_SIGNAL) → int

rect(self) → QRect

refreshMarkers

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeEventFilter(self, QObject)

render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

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, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool

saveGeometry(self) → QByteArray

OptimizationTab.scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAcceptableContraintEids(eids, picking_err)

Set the constraint picking restrictions

Parameters

• eids (set) – The entry ids for which coordinate picking is acceptable.

• picking_err (str or NoneType) – If picking should not be allowed at all, this is the text of the error that will displayed to the user. If picking is allowed, should be None.

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAttribute(self, Qt.WidgetAttribute, on: bool = True)

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

OptimizationTab.setBaseSize(self, int, int)

setBaseSize(self, QSize)

OptimizationTab.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

setCursor(self, Union[QCursor, Qt.CursorShape])

setDisabled(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)

OptimizationTab.setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)

setMinimumHeight(self, int)

OptimizationTab.setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

setProperty(self, str, Any) → bool

setShortcutAutoRepeat(self, int, enabled: bool = True)

setShortcutEnabled(self, int, enabled: bool = True)

OptimizationTab.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

OptimizationTab.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

setWindowFlag(self, Qt.WindowType, on: bool = True)

setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

setWindowTitle(self, str)

sharedPainter(self) → QPainter

show(self)

showEvent(self, 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, QWidget)

startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

statusTip(self) → str

stopPicking()

Stop constraint picking

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

tr(self, str, disambiguation: str = None, n: int = - 1) → str

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) update(self, QRegion) update(self, int, int, int, int)

updateGeometry(self)

updateMicroFocus(self)

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, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowFlags

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowStates

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.tabs.optimization_tab.ConstraintCoordinateColumns

Bases: object

Constants for table columns.

NAMES = ('Atom Indices', 'Coordinate', 'Type', 'Target Value')

NUM_COLS = 4

INDICES = 0

COORD_NAME = 1

COORD_TYPE = 2

TARGET_VAL = 3

class schrodinger.application.jaguar.gui.tabs.optimization_tab.ConstraintCoordinateData(st, atoms, coordinate_type, target_value=None)

Bases: schrodinger.application.jaguar.gui.tabs.coordinates.CoordinateData

This class stores all data for a single constraint coordinate.

Variables

• st (schrodinger.structure.Structure) – ct structure for which coordinates are defined

• atom_indices (list) – indices of atoms, which define this coordinate

• coordinate_name (str) – name of this coordinate based on atom indices

• coordinate_type (int) – coordinate type

• target_value (float) – target value of this coordinate

__init__(st, atoms, coordinate_type, target_value=None)

Initialize coordinates data given a structure, set of atom indices and coordinate type.

Parameters

• st (schrodinger.structure.Structure) – structure

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

• target_value (float) – target coordinate value

validate()

This function checks that atom indices contain correct number of elements for a given coordinate type. If thats not the case ValueError exception is raised.

class schrodinger.application.jaguar.gui.tabs.optimization_tab.ConstraintCoordinatesDelegate

Bases: PyQt5.QtWidgets.QItemDelegate

This delegate is used to validate values entered in ‘target value’ column.

COLUMN = <schrodinger.application.jaguar.gui.tabs.optimization_tab.ConstraintCoordinateColumns object>

createEditor(parent, option, index)

This function returns an editor widget (QLineEdit) for ‘target value’ column.

Parameters

• parent (QtWidgets.QWidget) – parent widget

• option (QtWidgets.QStyleOptionViewItem) – not used, but kept for compatibility

• index (QtCore.QModelIndex) – model index

Returns

QLineEdit editor widget

Return type

QtWidgets.QLineEdit

setEditorData(editor, index)

This function read data from model, converts it to text and sets it in the editor widget.

Parameters

• editor (QtWidgets.QLineEdit) – editor widget

• index (QtCore.QModelIndex) – model index

setModelData(editor, model, index)

This function reads text from QLineEdit and writes it to the model

Parameters

• editor (QtWidgets.QLineEdit) – editor widget

• model (QtCore.QAbstractItemModel) – data model

• index (QtCore.QModelIndex) – model index

EditNextItem = 1

EditPreviousItem = 2

class EndEditHint

Bases: int

NoHint = 0

RevertModelCache = 4

SubmitModelCache = 3

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

blockSignals(self, bool) → bool

childEvent(self, QChildEvent)

children(self) → List[QObject]

closeEditor

closeEditor(self, QWidget, hint: QAbstractItemDelegate.EndEditHint = QAbstractItemDelegate.NoHint) [signal]

commitData

commitData(self, QWidget) [signal]

connectNotify(self, QMetaMethod)

customEvent(self, QEvent)

deleteLater(self)

destroyEditor(self, QWidget, QModelIndex)

destroyed

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

disconnect(self)

disconnectNotify(self, QMetaMethod)

drawBackground(self, QPainter, QStyleOptionViewItem, QModelIndex)

drawCheck(self, QPainter, QStyleOptionViewItem, QRect, Qt.CheckState)

drawDecoration(self, QPainter, QStyleOptionViewItem, QRect, QPixmap)

drawDisplay(self, QPainter, QStyleOptionViewItem, QRect, str)

drawFocus(self, QPainter, QStyleOptionViewItem, QRect)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

editorEvent(self, QEvent, QAbstractItemModel, QStyleOptionViewItem, QModelIndex) → bool

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject

findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]

hasClipping(self) → bool

helpEvent(self, QHelpEvent, QAbstractItemView, QStyleOptionViewItem, QModelIndex) → bool

inherits(self, str) → bool

installEventFilter(self, QObject)

isSignalConnected(self, QMetaMethod) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

itemEditorFactory(self) → QItemEditorFactory

killTimer(self, int)

metaObject(self) → QMetaObject

moveToThread(self, QThread)

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

paint(self, QPainter, QStyleOptionViewItem, QModelIndex)

parent(self) → QObject

property(self, 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.

receivers(self, PYQT_SIGNAL) → int

removeEventFilter(self, QObject)

sender(self) → QObject

senderSignalIndex(self) → int

setClipping(self, bool)

setItemEditorFactory(self, QItemEditorFactory)

setObjectName(self, str)

setParent(self, QObject)

setProperty(self, str, Any) → bool

signalsBlocked(self) → bool

sizeHint(self, QStyleOptionViewItem, QModelIndex) → QSize

sizeHintChanged

sizeHintChanged(self, QModelIndex) [signal]

startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

thread(self) → QThread

timerEvent(self, QTimerEvent)

tr(self, str, disambiguation: str = None, n: int = - 1) → str

updateEditorGeometry(self, QWidget, QStyleOptionViewItem, QModelIndex)

class schrodinger.application.jaguar.gui.tabs.optimization_tab.ConstraintCoordinatesProxyModel(parent)

Bases: PyQt5.QtCore.QSortFilterProxyModel

A proxy model that allows to hide columns.

COLUMN = <schrodinger.application.jaguar.gui.tabs.optimization_tab.ConstraintCoordinateColumns object>

__init__(parent)

Initialize self. See help(type(self)) for accurate signature.

filterAcceptsColumn(column, index)

Modified from the parent class to define columns that should be visible.

Parameters

• column (int) – the column index

• index (QModelIndex) – Unused, but kept for PyQt compatibility

class CheckIndexOption(value)

Bases: enum.IntEnum

An enumeration.

DoNotUseParent = 2

IndexIsValid = 1

NoOption = 0

ParentIsInvalid = 4

class CheckIndexOptions

Bases: sip.simplewrapper

QAbstractItemModel.CheckIndexOptions(Union[QAbstractItemModel.CheckIndexOptions, QAbstractItemModel.CheckIndexOption]) QAbstractItemModel.CheckIndexOptions(QAbstractItemModel.CheckIndexOptions)

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

HorizontalSortHint = 2

class LayoutChangeHint

Bases: int

NoLayoutChangeHint = 0

VerticalSortHint = 1

ConstraintCoordinatesProxyModel.beginInsertColumns(self, QModelIndex, int, int)

ConstraintCoordinatesProxyModel.beginInsertRows(self, QModelIndex, int, int)

ConstraintCoordinatesProxyModel.beginMoveColumns(self, QModelIndex, int, int, QModelIndex, int) -> bool

ConstraintCoordinatesProxyModel.beginMoveRows(self, QModelIndex, int, int, QModelIndex, int) -> bool

ConstraintCoordinatesProxyModel.beginRemoveColumns(self, QModelIndex, int, int)

ConstraintCoordinatesProxyModel.beginRemoveRows(self, QModelIndex, int, int)

beginResetModel(self)

blockSignals(self, bool) → bool

buddy(self, QModelIndex) → QModelIndex

canDropMimeData(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool

canFetchMore(self, QModelIndex) → bool

ConstraintCoordinatesProxyModel.changePersistentIndex(self, QModelIndex, QModelIndex)

changePersistentIndexList(self, Iterable[QModelIndex], Iterable[QModelIndex])

checkIndex(self, QModelIndex, options: Union[QAbstractItemModel.CheckIndexOptions, QAbstractItemModel.CheckIndexOption] = QAbstractItemModel.CheckIndexOption.NoOption) → bool

childEvent(self, QChildEvent)

children(self) → List[QObject]

columnCount(self, parent: QModelIndex = QModelIndex()) → int

columnsAboutToBeInserted

columnsAboutToBeInserted(self, QModelIndex, int, int) [signal]

columnsAboutToBeMoved

columnsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

columnsAboutToBeRemoved

columnsAboutToBeRemoved(self, QModelIndex, int, int) [signal]

columnsInserted

columnsInserted(self, QModelIndex, int, int) [signal]

columnsMoved

columnsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

columnsRemoved

columnsRemoved(self, QModelIndex, int, int) [signal]

connectNotify(self, QMetaMethod)

ConstraintCoordinatesProxyModel.createIndex(self, int, int, object: object = 0) -> QModelIndex

customEvent(self, QEvent)

data(self, QModelIndex, role: int = Qt.DisplayRole) → Any

dataChanged

dataChanged(self, QModelIndex, QModelIndex, roles: Iterable[int] = []) [signal]

ConstraintCoordinatesProxyModel.decodeData(self, int, int, QModelIndex, QDataStream) -> bool

deleteLater(self)

destroyed

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

disconnect(self)

disconnectNotify(self, QMetaMethod)

dropMimeData(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

dynamicSortFilter(self) → bool

encodeData(self, Iterable[QModelIndex], QDataStream)

endInsertColumns(self)

endInsertRows(self)

endMoveColumns(self)

endMoveRows(self)

endRemoveColumns(self)

endRemoveRows(self)

endResetModel(self)

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

fetchMore(self, QModelIndex)

filterAcceptsRow(self, int, QModelIndex) → bool

filterCaseSensitivity(self) → Qt.CaseSensitivity

filterKeyColumn(self) → int

filterRegExp(self) → QRegExp

filterRegularExpression(self) → QRegularExpression

filterRole(self) → int

findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject

findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]

flags(self, QModelIndex) → Qt.ItemFlags

hasChildren(self, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesProxyModel.hasIndex(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

headerData(self, int, Qt.Orientation, role: int = Qt.DisplayRole) → Any

headerDataChanged

headerDataChanged(self, Qt.Orientation, int, int) [signal]

ConstraintCoordinatesProxyModel.index(self, int, int, parent: QModelIndex = QModelIndex()) -> QModelIndex

inherits(self, str) → bool

insertColumn(self, int, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesProxyModel.insertColumns(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

insertRow(self, int, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesProxyModel.insertRows(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

installEventFilter(self, QObject)

invalidate(self)

invalidateFilter(self)

isRecursiveFilteringEnabled(self) → bool

isSignalConnected(self, QMetaMethod) → bool

isSortLocaleAware(self) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

itemData(self, QModelIndex) → Dict[int, Any]

killTimer(self, int)

layoutAboutToBeChanged

layoutAboutToBeChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

layoutChanged

layoutChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

ConstraintCoordinatesProxyModel.lessThan(self, QModelIndex, QModelIndex) -> bool

mapFromSource(self, QModelIndex) → QModelIndex

mapSelectionFromSource(self, QItemSelection) → QItemSelection

mapSelectionToSource(self, QItemSelection) → QItemSelection

mapToSource(self, QModelIndex) → QModelIndex

match(self, QModelIndex, int, Any, hits: int = 1, flags: Union[Qt.MatchFlags, Qt.MatchFlag] = Qt.MatchStartsWith | Qt.MatchWrap) → List[QModelIndex]

metaObject(self) → QMetaObject

mimeData(self, Iterable[QModelIndex]) → QMimeData

mimeTypes(self) → List[str]

modelAboutToBeReset

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

ConstraintCoordinatesProxyModel.moveColumn(self, QModelIndex, int, QModelIndex, int) -> bool

ConstraintCoordinatesProxyModel.moveColumns(self, QModelIndex, int, int, QModelIndex, int) -> bool

ConstraintCoordinatesProxyModel.moveRow(self, QModelIndex, int, QModelIndex, int) -> bool

ConstraintCoordinatesProxyModel.moveRows(self, QModelIndex, int, int, QModelIndex, int) -> bool

moveToThread(self, QThread)

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

parent(self, QModelIndex) → QModelIndex

parent(self) -> QObject

persistentIndexList(self) → List[QModelIndex]

property(self, 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.

receivers(self, PYQT_SIGNAL) → int

removeColumn(self, int, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesProxyModel.removeColumns(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

removeEventFilter(self, QObject)

removeRow(self, int, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesProxyModel.removeRows(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

resetInternalData(self)

revert(self)

roleNames(self) → Dict[int, QByteArray]

rowCount(self, parent: QModelIndex = QModelIndex()) → int

rowsAboutToBeInserted

rowsAboutToBeInserted(self, QModelIndex, int, int) [signal]

rowsAboutToBeMoved

rowsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

rowsAboutToBeRemoved

rowsAboutToBeRemoved(self, QModelIndex, int, int) [signal]

rowsInserted

rowsInserted(self, QModelIndex, int, int) [signal]

rowsMoved

rowsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

rowsRemoved

rowsRemoved(self, QModelIndex, int, int) [signal]

sender(self) → QObject

senderSignalIndex(self) → int

setData(self, QModelIndex, Any, role: int = Qt.EditRole) → bool

setDynamicSortFilter(self, bool)

setFilterCaseSensitivity(self, Qt.CaseSensitivity)

setFilterFixedString(self, str)

setFilterKeyColumn(self, int)

setFilterRegExp(self, QRegExp)

setFilterRegExp(self, str)

setFilterRegularExpression(self, QRegularExpression)

setFilterRegularExpression(self, str)

setFilterRole(self, int)

setFilterWildcard(self, str)

setHeaderData(self, int, Qt.Orientation, Any, role: int = Qt.EditRole) → bool

setItemData(self, QModelIndex, Dict[int, Any]) → bool

setObjectName(self, str)

setParent(self, QObject)

setProperty(self, str, Any) → bool

setRecursiveFilteringEnabled(self, bool)

setSortCaseSensitivity(self, Qt.CaseSensitivity)

setSortLocaleAware(self, bool)

setSortRole(self, int)

setSourceModel(self, QAbstractItemModel)

ConstraintCoordinatesProxyModel.sibling(self, int, int, QModelIndex) -> QModelIndex

signalsBlocked(self) → bool

sort(self, int, order: Qt.SortOrder = Qt.AscendingOrder)

sortCaseSensitivity(self) → Qt.CaseSensitivity

sortColumn(self) → int

sortOrder(self) → Qt.SortOrder

sortRole(self) → int

sourceModel(self) → QAbstractItemModel

sourceModelChanged

sourceModelChanged(self) [signal]

span(self, QModelIndex) → QSize

startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

submit(self) → bool

supportedDragActions(self) → Qt.DropActions

supportedDropActions(self) → Qt.DropActions

thread(self) → QThread

timerEvent(self, QTimerEvent)

tr(self, str, disambiguation: str = None, n: int = - 1) → str

class schrodinger.application.jaguar.gui.tabs.optimization_tab.ConstraintCoordinatesModel(parent=None)

Bases: schrodinger.application.jaguar.gui.tabs.coordinates.CoordinatesModel

A model to store scan tab coordinates data.

COLUMN = <schrodinger.application.jaguar.gui.tabs.optimization_tab.ConstraintCoordinateColumns object>

addCoordinate(st, atoms, coordinate_type, target_value=None)

Add new coordinate row.

Parameters

• st (schrodinger.structure.Structure) – structure

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

• target_value (float) – target coordinate value

appendFromModel(model)

Append the rows in the given model to this model

Type

ConstraintCoordinatesModel

Param

The model to append rows from

flags(index)

Returns flags for the specified cell. Whether it is editable or not.

Parameters

index (PyQt5.QtCore.QModelIndex) – The index to retrieve flags for.

data(index, role=0)

Retrieve the requested data

Parameters

• index (PyQt5.QtCore.QModelIndex) – The index to retrieve data for

• role (int) – The role to retrieve data for

Returns

The requested data

setData(index, value, role=2)

Modify coordinate values.

Parameters

• index (QtCore.QModelIndex) – the index of table cell

• value (str) – new value

• role (int) – The role to set data for.

class CheckIndexOption(value)

Bases: enum.IntEnum

An enumeration.

DoNotUseParent = 2

IndexIsValid = 1

NoOption = 0

ParentIsInvalid = 4

class CheckIndexOptions

Bases: sip.simplewrapper

QAbstractItemModel.CheckIndexOptions(Union[QAbstractItemModel.CheckIndexOptions, QAbstractItemModel.CheckIndexOption]) QAbstractItemModel.CheckIndexOptions(QAbstractItemModel.CheckIndexOptions)

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

HorizontalSortHint = 2

class LayoutChangeHint

Bases: int

NoLayoutChangeHint = 0

VerticalSortHint = 1

__init__(parent=None)

Initialize self. See help(type(self)) for accurate signature.

ConstraintCoordinatesModel.beginInsertColumns(self, QModelIndex, int, int)

ConstraintCoordinatesModel.beginInsertRows(self, QModelIndex, int, int)

ConstraintCoordinatesModel.beginMoveColumns(self, QModelIndex, int, int, QModelIndex, int) -> bool

ConstraintCoordinatesModel.beginMoveRows(self, QModelIndex, int, int, QModelIndex, int) -> bool

ConstraintCoordinatesModel.beginRemoveColumns(self, QModelIndex, int, int)

ConstraintCoordinatesModel.beginRemoveRows(self, QModelIndex, int, int)

beginResetModel(self)

blockSignals(self, bool) → bool

buddy(self, QModelIndex) → QModelIndex

canDropMimeData(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool

canFetchMore(self, QModelIndex) → bool

ConstraintCoordinatesModel.changePersistentIndex(self, QModelIndex, QModelIndex)

changePersistentIndexList(self, Iterable[QModelIndex], Iterable[QModelIndex])

checkIndex(self, QModelIndex, options: Union[QAbstractItemModel.CheckIndexOptions, QAbstractItemModel.CheckIndexOption] = QAbstractItemModel.CheckIndexOption.NoOption) → bool

checkNewCoordinate(atoms, coordinate_type)

This function check whether this coordinate is already present in this model.

Parameters

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

Returns

True if this coordinate has not been found and False otherwise.

Return type

bool

childEvent(self, QChildEvent)

children(self) → List[QObject]

columnCount(parent=None)

Return the number of columns in the model

Parameters

parent – Unused, but preset for PyQt compatibility

Returns

The number of columns in the model.

Return type

int

columnsAboutToBeInserted

columnsAboutToBeInserted(self, QModelIndex, int, int) [signal]

columnsAboutToBeMoved

columnsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

columnsAboutToBeRemoved

columnsAboutToBeRemoved(self, QModelIndex, int, int) [signal]

columnsInserted

columnsInserted(self, QModelIndex, int, int) [signal]

columnsMoved

columnsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

columnsRemoved

columnsRemoved(self, QModelIndex, int, int) [signal]

connectNotify(self, QMetaMethod)

ConstraintCoordinatesModel.createIndex(self, int, int, object: object = 0) -> QModelIndex

customEvent(self, QEvent)

dataChanged

dataChanged(self, QModelIndex, QModelIndex, roles: Iterable[int] = []) [signal]

ConstraintCoordinatesModel.decodeData(self, int, int, QModelIndex, QDataStream) -> bool

deleteLater(self)

destroyed

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

disconnect(self)

disconnectNotify(self, QMetaMethod)

dropMimeData(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

encodeData(self, Iterable[QModelIndex], QDataStream)

endInsertColumns(self)

endInsertRows(self)

endMoveColumns(self)

endMoveRows(self)

endRemoveColumns(self)

endRemoveRows(self)

endResetModel(self)

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

fetchMore(self, QModelIndex)

findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject

findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]

findCoordinate(atoms, coordinate_type)

This function searches for coordinate defined by atoms list and coordinate type. If match is found this function returns row index and None otherwise.

Parameters

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

Returns

row index if this coordinate has been found and None otherwise.

Return type

int or None

hasChildren(self, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesModel.hasIndex(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

headerData(section, orientation, role)

Retrieve the requested header data. This data is used to show Qt view column/row headers.

Parameters

• section (int) – The row/column number to retrieve header data for

• orientation (int) – The orientation of the header (Qt.Horizontal or Qt.Vertical) to retrieve data for

• role (int) – The role to retrieve header data for

headerDataChanged

headerDataChanged(self, Qt.Orientation, int, int) [signal]

ConstraintCoordinatesModel.index(self, int, int, parent: QModelIndex = QModelIndex()) -> QModelIndex

inherits(self, str) → bool

insertColumn(self, int, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesModel.insertColumns(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

insertRow(self, int, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesModel.insertRows(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

installEventFilter(self, QObject)

isSignalConnected(self, QMetaMethod) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

itemData(self, QModelIndex) → Dict[int, Any]

killTimer(self, int)

layoutAboutToBeChanged

layoutAboutToBeChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

layoutChanged

layoutChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

match(self, QModelIndex, int, Any, hits: int = 1, flags: Union[Qt.MatchFlags, Qt.MatchFlag] = Qt.MatchStartsWith | Qt.MatchWrap) → List[QModelIndex]

metaObject(self) → QMetaObject

mimeData(self, Iterable[QModelIndex]) → QMimeData

mimeTypes(self) → List[str]

modelAboutToBeReset

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

ConstraintCoordinatesModel.moveColumn(self, QModelIndex, int, QModelIndex, int) -> bool

ConstraintCoordinatesModel.moveColumns(self, QModelIndex, int, int, QModelIndex, int) -> bool

ConstraintCoordinatesModel.moveRow(self, QModelIndex, int, QModelIndex, int) -> bool

ConstraintCoordinatesModel.moveRows(self, QModelIndex, int, int, QModelIndex, int) -> bool

moveToThread(self, QThread)

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

parent(self) → QObject

persistentIndexList(self) → List[QModelIndex]

property(self, 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.

receivers(self, PYQT_SIGNAL) → int

removeColumn(self, int, parent: QModelIndex = QModelIndex()) → bool

ConstraintCoordinatesModel.removeColumns(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

removeCoordinate(atoms, coordinate_type)

This function searches for a given coordinate. If match is found coordinate is removed.

Parameters

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

Returns

True if this coordinate was found and removed, False otherwise.

Return type

bool

removeEventFilter(self, QObject)

removeRow(row, parent=<PyQt5.QtCore.QModelIndex object>)

Removes the given row from the child items of the parent specified. Returns true if the row is removed; otherwise returns false.

Parameters

• row (int) – row index

• index (QtCore.QModelIndex) – parent index

Returns

True or False

Return type

bool

ConstraintCoordinatesModel.removeRows(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

reset()

Remove any existing data

resetInternalData(self)

revert(self)

roleNames(self) → Dict[int, QByteArray]

rowCount(parent=None)

Return the number of rows in the model

Parameters

parent – Unused, but preset for PyQt compatibility

Returns

The number of rows in the model.

Return type

int

rowsAboutToBeInserted

rowsAboutToBeInserted(self, QModelIndex, int, int) [signal]

rowsAboutToBeMoved

rowsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

rowsAboutToBeRemoved

rowsAboutToBeRemoved(self, QModelIndex, int, int) [signal]

rowsInserted

rowsInserted(self, QModelIndex, int, int) [signal]

rowsMoved

rowsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

rowsRemoved

rowsRemoved(self, QModelIndex, int, int) [signal]

sender(self) → QObject

senderSignalIndex(self) → int

setHeaderData(self, int, Qt.Orientation, Any, role: int = Qt.EditRole) → bool

setItemData(self, QModelIndex, Dict[int, Any]) → bool

setObjectName(self, str)

setParent(self, QObject)

setProperty(self, str, Any) → bool

ConstraintCoordinatesModel.sibling(self, int, int, QModelIndex) -> QModelIndex

signalsBlocked(self) → bool

sort(self, int, order: Qt.SortOrder = Qt.AscendingOrder)

span(self, QModelIndex) → QSize

startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

submit(self) → bool

supportedDragActions(self) → Qt.DropActions

supportedDropActions(self) → Qt.DropActions

thread(self) → QThread

timerEvent(self, QTimerEvent)

tr(self, str, disambiguation: str = None, n: int = - 1) → str

class schrodinger.application.jaguar.gui.tabs.optimization_tab.ActiveOptimizationTab(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.optimization_tab.OptimizationTab

Tab used in place of optimization tab in Transition State Search panel

Variables

activeConstraintsToggled (PyQt5.QtCore.pyqtSignal) – A signal emitted when the active constraints check box is toggled

activeConstraintsToggled

setup()

Setup UI elements

saveSettings(jag_input, eid=None)

Save per-atom settings to Jaguar input.

Parameters

• jag_input (schrodinger.application.jaguar.input.JaguarInput) – A JaguarInput object to save settings to

• eid (str or None) – the eid to save settings for, always None because Transition State Search panel uses a MultiStructureTab

loadConstraintCoordinates(jag_input)

Load constraint coordinates from Jaguar handle.

Parameters

jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar handle where tab settings are saved.

enableActiveChkIfConstraintsAdded()

Enable the active constraints check box if there are constraints added to the list or disable it if there are not.

addCoordinate(st, atoms, coordinate_type, target_value=None)

Add a coordinate and enable active checkbox if successfully added

deleteAllRows()

Delete all constraint rows and disable active checkbox

deleteCurrentRow()

Delete current row and disable active checkbox if no more rows remain

onSearchMethodChanged(method_id)

Enable or disable active constraints toggle depending on the search method selection in the Transition State tab.

Parameters

method_id (int) – button id corresponding to a search method selected in the Transition State tab.

ALL_CONSTRAINTS_BUTTON = {0: (True, 'Add Selected Atoms'), 1: (True, 'Add Selected Atoms'), 2: (True, 'Add Selected Atoms'), 3: (True, 'Add Selected Atoms'), 4: (True, 'Add All Atom Pairs'), 5: (True, 'Add All Bond Angles'), 6: (True, 'Add All Torsions')}

CONVERGENCE_CRITERIA = {'Custom': 6, 'Default': 2, 'Loose': 3, 'Tight': 5}

COORDINATE_OPTS = {'Cartesian': 0, 'Redundant internal': 1, 'Z-matrix': 2}

DrawChildren = 2

DrawWindowBackground = 1

HELP_TOPIC = 'JAGUAR_TOPIC_OPTIMIZATION_FOLDER'

INITIAL_HESSIAN = {'Fischer-Almlof guess': -1, 'Quantum-mechanical': 4, 'Schlegel guess': 0, 'Unit Hessian': 1}

IgnoreMask = 4

NAME = 'Optimization'

class PaintDeviceMetric

Bases: int

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

Bases: int

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

SETS_IACCG_CUSTOM = True

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.optimization_tab_ui' from '/scr/buildbot/savedbuilds/2021-2/NB/build-118/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/optimization_tab_ui.py'>,)

__init__(parent, input_selector=None)

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

Parameters

• parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget

• input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The panel’s input selector widget, if available.

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, 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, QAction)

addActions(self, Iterable[QAction])

addConsButtonPressed()

This function is called when ‘add all constraints/add selected atoms’ button is clicked. It determines current coordinate type and calls appropriate function to add all/selected constraints.

adjustSize(self)

allCoordinatesDeleted

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

close(self) → bool

closeEvent(self, QCloseEvent)

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

convergenceTypeChanged(index)

This function is called when convergence type is changed. If ‘Custom’ is selected extra options frame is shown. Otherwise, it is hidden.

Parameters

index (int) – convergence type combo box index

coordinateAdded

coordinateDeleted

coordinateDeselected

coordinateSelected

create(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, 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: QObject = None) [signal]

devType(self) → int

devicePixelRatio(self) → int

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(self)

disconnectNotify(self, QMetaMethod)

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → sip.voidptr

ensurePolished(self)

enterEvent(self, QEvent)

error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(sip.voidptr) → QWidget

findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject

findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]

focusInEvent(self, QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, bool) → bool

focusOutEvent(self, 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

getAllAngles(st)

This function returns list that contains lists of atoms for each bond angle in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains lists of atom indices for each bond angle

Return type

list

getAllAtomPairs(st)

This function returns a list of all possible atom pairs in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains pairs of atom indices

Return type

list

getAllTorsions(st)

This function returns list that contains lists of atoms for each torsion angle in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains lists of atom indices for each torsion

Return type

list

getContentsMargins(self) → Tuple[int, int, int, int]

getConvergenceKeywords()

Get keywords from convergence criteria widgets.

Returns

A dictionary of keywords

Return type

dict

getDefaultKeywords()

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

getMmJagKeywords()

This function returns dictionary of mmjag keywords for this tab. Since this tab does not set any keywords it returns an empty dictionary.

Returns

mmjag keywords dictionary

Return type

dict

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) → QPixmap

grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape])

grabShortcut(self, 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, int) → int

heightMM(self) → int

hide(self)

hideEvent(self, QHideEvent)

inherits(self, str) → bool

initPainter(self, QPainter)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHints

inputMethodQuery(self, Qt.InputMethodQuery) → Any

ActiveOptimizationTab.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isEnabled(self) → bool

isEnabledTo(self, 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, QMetaMethod) → bool

isVisible(self) → bool

isVisibleTo(self, QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, QKeyEvent)

keyReleaseEvent(self, QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, QEvent)

loadConvergenceKeywords(jag_input)

Load the convergence criteria settings.

Parameters

jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to load.

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

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

• eid (str) – The entry id of the structure in jag_input

• title (str) – The title of the structure in jag_input

loadSettings(jag_input)

Restore scan coordinates settings from Jaguar handle.

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, QWidget, QPoint) → QPoint

mapFromGlobal(self, QPoint) → QPoint

mapFromParent(self, QPoint) → QPoint

mapTo(self, QWidget, QPoint) → QPoint

mapToGlobal(self, QPoint) → QPoint

mapToParent(self, QPoint) → QPoint

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

metric(self, QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(self, QMouseEvent)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

paintEngine(self) → QPaintEngine

paintEvent(self, QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

physicalDpiX(self) → int

physicalDpiY(self) → int

pickCompleted(atoms)

This slot is called when required number of atoms for the current coordinate type has been picked.

Parameters

atoms (list) – list of atom indices

pos(self) → QPoint

previousInFocusChain(self) → QWidget

property(self, 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, PYQT_SIGNAL) → int

rect(self) → QRect

refreshMarkers

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeEventFilter(self, QObject)

render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

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, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool

saveGeometry(self) → QByteArray

ActiveOptimizationTab.scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAcceptableContraintEids(eids, picking_err)

Set the constraint picking restrictions

Parameters

• eids (set) – The entry ids for which coordinate picking is acceptable.

• picking_err (str or NoneType) – If picking should not be allowed at all, this is the text of the error that will displayed to the user. If picking is allowed, should be None.

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAttribute(self, Qt.WidgetAttribute, on: bool = True)

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

ActiveOptimizationTab.setBaseSize(self, int, int)

setBaseSize(self, QSize)

ActiveOptimizationTab.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

setCursor(self, Union[QCursor, Qt.CursorShape])

setDisabled(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)

ActiveOptimizationTab.setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)

setMinimumHeight(self, int)

ActiveOptimizationTab.setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

setProperty(self, str, Any) → bool

setShortcutAutoRepeat(self, int, enabled: bool = True)

setShortcutEnabled(self, int, enabled: bool = True)

ActiveOptimizationTab.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

ActiveOptimizationTab.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

setWindowFlag(self, Qt.WindowType, on: bool = True)

setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

setWindowTitle(self, str)

sharedPainter(self) → QPainter

show(self)

showEvent(self, 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, QWidget)

startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

statusTip(self) → str

stopPicking()

Stop constraint picking

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

tr(self, str, disambiguation: str = None, n: int = - 1) → str

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) update(self, QRegion) update(self, int, int, int, int)

updateAllConstraintsPB()

This function is called when coordinate type is changed to update text and visibility of the button that adds all constraints.

updateGeometry(self)

updateMicroFocus(self)

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, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowFlags

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowStates

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.tabs.optimization_tab.NoCustomIACCGOptimizationTab(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.optimization_tab.OptimizationTab

Subclass of OptimizationTab that does not set the iaccg keyword

SETS_IACCG_CUSTOM = False

ALL_CONSTRAINTS_BUTTON = {0: (True, 'Add Selected Atoms'), 1: (True, 'Add Selected Atoms'), 2: (True, 'Add Selected Atoms'), 3: (True, 'Add Selected Atoms'), 4: (True, 'Add All Atom Pairs'), 5: (True, 'Add All Bond Angles'), 6: (True, 'Add All Torsions')}

CONVERGENCE_CRITERIA = {'Custom': 6, 'Default': 2, 'Loose': 3, 'Tight': 5}

COORDINATE_OPTS = {'Cartesian': 0, 'Redundant internal': 1, 'Z-matrix': 2}

DrawChildren = 2

DrawWindowBackground = 1

HELP_TOPIC = 'JAGUAR_TOPIC_OPTIMIZATION_FOLDER'

INITIAL_HESSIAN = {'Fischer-Almlof guess': -1, 'Quantum-mechanical': 4, 'Schlegel guess': 0, 'Unit Hessian': 1}

IgnoreMask = 4

NAME = 'Optimization'

class PaintDeviceMetric

Bases: int

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

Bases: int

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.optimization_tab_ui' from '/scr/buildbot/savedbuilds/2021-2/NB/build-118/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/optimization_tab_ui.py'>,)

__init__(parent, input_selector=None)

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

Parameters

• parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget

• input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The panel’s input selector widget, if available.

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, 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, QAction)

addActions(self, Iterable[QAction])

addConsButtonPressed()

This function is called when ‘add all constraints/add selected atoms’ button is clicked. It determines current coordinate type and calls appropriate function to add all/selected constraints.

addCoordinate(st, atoms, coordinate_type, target_value=None)

Add new coordinate row.

Parameters

• st (schrodinger.structure.Structure) – structure

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

• target_value (float) – target coordinate value

adjustSize(self)

allCoordinatesDeleted

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

close(self) → bool

closeEvent(self, QCloseEvent)

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

convergenceTypeChanged(index)

This function is called when convergence type is changed. If ‘Custom’ is selected extra options frame is shown. Otherwise, it is hidden.

Parameters

index (int) – convergence type combo box index

coordinateAdded

coordinateDeleted

coordinateDeselected

coordinateSelected

create(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, 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.

deleteAllRows()

This function is called to delete all rows from the coordinates table.

deleteCurrentRow()

This function is called to delete row which is currently selected from the coordinates table.

deleteLater(self)

depth(self) → int

destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)

destroyed

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

devType(self) → int

devicePixelRatio(self) → int

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(self)

disconnectNotify(self, QMetaMethod)

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → sip.voidptr

ensurePolished(self)

enterEvent(self, QEvent)

error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(sip.voidptr) → QWidget

findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject

findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]

focusInEvent(self, QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, bool) → bool

focusOutEvent(self, 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

getAllAngles(st)

This function returns list that contains lists of atoms for each bond angle in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains lists of atom indices for each bond angle

Return type

list

getAllAtomPairs(st)

This function returns a list of all possible atom pairs in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains pairs of atom indices

Return type

list

getAllTorsions(st)

This function returns list that contains lists of atoms for each torsion angle in a given structure.

Parameters

st (schrodinger.structure.Structure) – structure

Returns

list that contains lists of atom indices for each torsion

Return type

list

getContentsMargins(self) → Tuple[int, int, int, int]

getConvergenceKeywords()

Get keywords from convergence criteria widgets.

Returns

A dictionary of keywords

Return type

dict

getDefaultKeywords()

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

getMmJagKeywords()

This function returns dictionary of mmjag keywords for this tab. Since this tab does not set any keywords it returns an empty dictionary.

Returns

mmjag keywords dictionary

Return type

dict

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) → QPixmap

grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape])

grabShortcut(self, 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, int) → int

heightMM(self) → int

hide(self)

hideEvent(self, QHideEvent)

inherits(self, str) → bool

initPainter(self, QPainter)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHints

inputMethodQuery(self, Qt.InputMethodQuery) → Any

NoCustomIACCGOptimizationTab.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isEnabled(self) → bool

isEnabledTo(self, 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, QMetaMethod) → bool

isVisible(self) → bool

isVisibleTo(self, QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, QKeyEvent)

keyReleaseEvent(self, QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, QEvent)

loadConstraintCoordinates(jag_input)

Load constraint coordinates from Jaguar handle.

Parameters

jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar handle where tab settings are saved.

loadConvergenceKeywords(jag_input)

Load the convergence criteria settings.

Parameters

jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to load.

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

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

• eid (str) – The entry id of the structure in jag_input

• title (str) – The title of the structure in jag_input

loadSettings(jag_input)

Restore scan coordinates settings from Jaguar handle.

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, QWidget, QPoint) → QPoint

mapFromGlobal(self, QPoint) → QPoint

mapFromParent(self, QPoint) → QPoint

mapTo(self, QWidget, QPoint) → QPoint

mapToGlobal(self, QPoint) → QPoint

mapToParent(self, QPoint) → QPoint

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

metric(self, QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(self, QMouseEvent)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

paintEngine(self) → QPaintEngine

paintEvent(self, QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

physicalDpiX(self) → int

physicalDpiY(self) → int

pickCompleted(atoms)

This slot is called when required number of atoms for the current coordinate type has been picked.

Parameters

atoms (list) – list of atom indices

pos(self) → QPoint

previousInFocusChain(self) → QWidget

property(self, 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, PYQT_SIGNAL) → int

rect(self) → QRect

refreshMarkers

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeEventFilter(self, QObject)

render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

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, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool

saveGeometry(self) → QByteArray

saveSettings(jag_input, eid=None)

Save constraint coordinate settings in jaguar handle.

See parent class for argument documentation

NoCustomIACCGOptimizationTab.scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAcceptableContraintEids(eids, picking_err)

Set the constraint picking restrictions

Parameters

• eids (set) – The entry ids for which coordinate picking is acceptable.

• picking_err (str or NoneType) – If picking should not be allowed at all, this is the text of the error that will displayed to the user. If picking is allowed, should be None.

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAttribute(self, Qt.WidgetAttribute, on: bool = True)

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

NoCustomIACCGOptimizationTab.setBaseSize(self, int, int)

setBaseSize(self, QSize)

NoCustomIACCGOptimizationTab.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

setCursor(self, Union[QCursor, Qt.CursorShape])

setDisabled(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)

NoCustomIACCGOptimizationTab.setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)

setMinimumHeight(self, int)

NoCustomIACCGOptimizationTab.setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

setProperty(self, str, Any) → bool

setShortcutAutoRepeat(self, int, enabled: bool = True)

setShortcutEnabled(self, int, enabled: bool = True)

NoCustomIACCGOptimizationTab.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

NoCustomIACCGOptimizationTab.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

setWindowFlag(self, Qt.WindowType, on: bool = True)

setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

setWindowTitle(self, str)

setup()

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

sharedPainter(self) → QPainter

show(self)

showEvent(self, 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, QWidget)

startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

statusTip(self) → str

stopPicking()

Stop constraint picking

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

tr(self, str, disambiguation: str = None, n: int = - 1) → str

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) update(self, QRegion) update(self, int, int, int, int)

updateAllConstraintsPB()

This function is called when coordinate type is changed to update text and visibility of the button that adds all constraints.

updateGeometry(self)

updateMicroFocus(self)

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, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowFlags

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowStates

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int