schrodinger.application.jaguar.gui.edit_dialog module

class schrodinger.application.jaguar.gui.edit_dialog.EditDialog(parent, jag_input=None)

Bases: PyQt6.QtWidgets.QMainWindow

A dialog that allows JaguarInput objects to be directly edited.

Variables

• accepted (PyQt5.QtCore.pyqtSignal) –

  A signal emitted when the user clicks OK. It is emitted with two arguments:

  • A schrodinger.application.jaguar.input.JaguarInput object representing the current dialog contents.

  • An integer flag indicating whether the structure in the schrodinger.application.jaguar.input.JaguarInput object is new. The flag is one of:

  • SAME_STRUCTURE: If neither the structure nor the workspace contents have changed

  • NEW_STRUCTURE: If the structure has changed.

  • RELOAD_STRUCTURE: If the structure has not changed, but the workspace contents have been changed via a preview. In these cases, the workspace contents should be reset.

• run_requested (PyQt5.QtCore.pyqtSignal) – A signal emitted when the user selects Run from the File menu. This signal is emitted with one argument, a schrodinger.application.jaguar.input.JaguarInput object to run. Actually running the job is the responsibility of the parent widget.

• restore_workspace (PyQt5.QtCore.pyqtSignal) – A signal emitted when the user clicks Cancel after modifying the workspace via a preview. The parent widget is responsible for setting the workspace back to its previous state.

• _orig_text (str) – The text to revert back to if the user clicks Revert

• _full_text (str) – The full text of the input file being edited. Note that this variable is not kept fully up to date. The full text should always be retrieved via _getFullText.

• _orig_struc (schrodinger.structure.Structure) – The structure that was originally read into the dialog. Used to determine if the user has changed the structure.

• _cur_mode (int) – Whether the dialog is in “Input File” mode (WHOLE_FILE) or “Structure” mode SINGLE_STRUC

• _preview_ran (bool) – Whether or not the user has replaced the workspace via a Preview since the dialog was created.

accepted

run_requested

restore_workspace

WHOLE_FILE = 0

SINGLE_STRUC = 1

RELOAD_STRUCTURE = -1

SAME_STRUCTURE = 0

NEW_STRUCTURE = 1

__init__(parent, jag_input=None)

Create the dialog and load the specified JaguarInput object, if any.

Parameters

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

• jag_input (schrodinger.application.jaguar.input.JaguarInput) – The JaguarInput object to edit. If not given, no text will be displayed.

loadMmJag(jag_input)

Load the specified JaguarInput object.

Parameters

jag_input (schrodinger.application.jaguar.input.JaguarInput) – The JaguarInput object to edit.

modeChanged()

Respond to the user switching between “Input file” and “Structure” via the radio buttons

accept()

Accept the edits and update the Jaguar panel.

Note

This function must not close this dialog, since we have to wait on the Jaguar panel to validate the emitted schrodinger.application.jaguar.input.JaguarInput object first. If the object passes validation, it is the responsibility of the Jaguar panel to close this dialog.

Note

This function doesn’t run a preflight check before emiting the schrodinger.application.jaguar.input.JaguarInput object, since the user may still change options before running the job.

close()

Close the dialog without saving it’s contents. If the user has changed the workspace, the restore_workspace signal will be emitted.

preview()

Display the current structure in the workspace

help()

Launch help for this dialog

write()

Write the input file to disk

revert()

Revert the input script to its original state

convertToZMatrix()

Convert the structure currently in the text edit to internal coordinates (i.e. a Z-matrix).

convertToCartesian()

Convert the structure currently in the text edit to Coordinates coordinates

runJob()

Emit the run_requested signal with the current job settings.

viewAtomLabels(enabled)

Toggle showing atom labels.

Parameters

enabled (bool) – Whether atom labels should be turned on or off

error(msg)

Display the specified error. This function is required for the schrodinger.application.jaguar.gui.utils.catch_jag_errors decorator.

Parameters

msg (str) – The error to display

AllowNestedDocks = 2

AllowTabbedDocks = 4

AnimatedDocks = 1

class DockOption(value)

Bases: enum.Flag

An enumeration.

AnimatedDocks = 1

AllowNestedDocks = 2

AllowTabbedDocks = 4

ForceTabbedDocks = 8

VerticalTabs = 16

GroupedDragging = 32

DrawChildren = 2

DrawWindowBackground = 1

ForceTabbedDocks = 8

GroupedDragging = 32

IgnoreMask = 4

class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDepth = 6

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDpiX = 7

PdmDpiY = 8

PdmHeight = 2

PdmHeightMM = 4

PdmNumColors = 5

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmWidth = 1

PdmWidthMM = 3

class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

VerticalTabs = 16

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, QActionEvent)

actions(self) → List[QAction]

activateWindow(self)

addAction(self, QAction)

addActions(self, Iterable[QAction])

addDockWidget(self, Qt.DockWidgetArea, QDockWidget)

addDockWidget(self, Qt.DockWidgetArea, QDockWidget, Qt.Orientation) → None

addToolBar(self, Qt.ToolBarArea, QToolBar)

addToolBar(self, QToolBar) → None

addToolBar(self, str) → QToolBar

addToolBarBreak(self, area: Qt.ToolBarArea = Qt.TopToolBarArea)

adjustSize(self)

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

centralWidget(self) → QWidget

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

EditDialog.childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

closeEvent(self, QCloseEvent)

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

corner(self, Qt.Corner) → Qt.DockWidgetArea

create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

createPopupMenu(self) → QMenu

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

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

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) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, QMetaMethod)

dockOptions(self) → QMainWindow.DockOption

dockWidgetArea(self, QDockWidget) → Qt.DockWidgetArea

documentMode(self) → bool

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → PyQt6.sip.voidptr

ensurePolished(self)

enterEvent(self, QEnterEvent)

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(PyQt6.sip.voidptr) → QWidget

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

findChild(self, Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject

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

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

findChildren(self, type, QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, QRegularExpression, options: 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

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape]) → None

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)

iconSize(self) → QSize

iconSizeChanged

iconSizeChanged(self, QSize) [signal]

inherits(self, str) → bool

initPainter(self, QPainter)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, Qt.InputMethodQuery) → Any

EditDialog.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

EditDialog.insertToolBar(self, QToolBar, QToolBar)

insertToolBarBreak(self, QToolBar)

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isAnimated(self) → bool

isDockNestingEnabled(self) → 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

isSeparator(self, QPoint) → 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)

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, QWidget, QPoint) → QPoint

mapFrom(self, QWidget, QPointF) → QPointF

mapFromGlobal(self, QPoint) → QPoint

mapFromGlobal(self, QPointF) → QPointF

mapFromParent(self, QPoint) → QPoint

mapFromParent(self, QPointF) → QPointF

mapTo(self, QWidget, QPoint) → QPoint

mapTo(self, QWidget, QPointF) → QPointF

mapToGlobal(self, QPoint) → QPoint

mapToGlobal(self, QPointF) → QPointF

mapToParent(self, QPoint) → QPoint

mapToParent(self, QPointF) → QPointF

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

menuBar(self) → QMenuBar

menuWidget(self) → QWidget

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)

EditDialog.move(self, int, int) -> None

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, QByteArray, PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Qt.WindowType)

overrideWindowState(self, 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

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeDockWidget(self, QDockWidget)

removeEventFilter(self, QObject)

removeToolBar(self, QToolBar)

removeToolBarBreak(self, QToolBar)

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

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None

repaint(self)

EditDialog.repaint(self, int, int, int, int) -> None

repaint(self, QRect) → None

repaint(self, QRegion) → None

resize(self, QSize)

EditDialog.resize(self, int, int) -> None

resizeDocks(self, Iterable[QDockWidget], Iterable[int], Qt.Orientation)

resizeEvent(self, QResizeEvent)

restoreDockWidget(self, QDockWidget) → bool

restoreGeometry(self, QByteArray) → bool

restoreState(self, QByteArray, version: int = 0) → bool

saveGeometry(self) → QByteArray

saveState(self, version: int = 0) → QByteArray

screen(self) → QScreen

EditDialog.scroll(self, int, int)

EditDialog.scroll(self, int, int, QRect) -> None

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAnimated(self, bool)

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

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

EditDialog.setBaseSize(self, int, int)

setBaseSize(self, QSize) → None

setCentralWidget(self, QWidget)

EditDialog.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins) → None

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

setCorner(self, Qt.Corner, Qt.DockWidgetArea)

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

setDisabled(self, bool)

setDockNestingEnabled(self, bool)

setDockOptions(self, QMainWindow.DockOption)

setDocumentMode(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

EditDialog.setFixedSize(self, int, int) -> None

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason) → None

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setGeometry(self, QRect)

EditDialog.setGeometry(self, int, int, int, int) -> None

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setIconSize(self, QSize)

setInputMethodHints(self, Qt.InputMethodHint)

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion) → None

setMaximumHeight(self, int)

EditDialog.setMaximumSize(self, int, int)

setMaximumSize(self, QSize) → None

setMaximumWidth(self, int)

setMenuBar(self, QMenuBar)

setMenuWidget(self, QWidget)

setMinimumHeight(self, int)

EditDialog.setMinimumSize(self, int, int)

setMinimumSize(self, QSize) → None

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Qt.WindowType) → None

setProperty(self, str, Any) → bool

setScreen(self, QScreen)

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

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

EditDialog.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize) → None

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) → None

setStatusBar(self, QStatusBar)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

EditDialog.setTabOrder(QWidget, QWidget)

setTabPosition(self, Qt.DockWidgetArea, QTabWidget.TabPosition)

setTabShape(self, QTabWidget.TabShape)

setTabletTracking(self, bool)

setToolButtonStyle(self, Qt.ToolButtonStyle)

setToolTip(self, str)

setToolTipDuration(self, int)

setUnifiedTitleAndToolBarOnMac(self, bool)

setUpdatesEnabled(self, bool)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

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

setWindowFlags(self, Qt.WindowType)

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, 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

splitDockWidget(self, QDockWidget, QDockWidget, Qt.Orientation)

stackUnder(self, QWidget)

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

staticMetaObject = <PyQt6.QtCore.QMetaObject object>

statusBar(self) → QStatusBar

statusTip(self) → str

style(self) → QStyle

styleSheet(self) → str

tabPosition(self, Qt.DockWidgetArea) → QTabWidget.TabPosition

tabShape(self) → QTabWidget.TabShape

tabifiedDockWidgetActivated

tabifiedDockWidgetActivated(self, QDockWidget) [signal]

tabifiedDockWidgets(self, QDockWidget) → List[QDockWidget]

EditDialog.tabifyDockWidget(self, QDockWidget, QDockWidget)

tabletEvent(self, QTabletEvent)

takeCentralWidget(self) → QWidget

testAttribute(self, Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolBarArea(self, QToolBar) → Qt.ToolBarArea

toolBarBreak(self, QToolBar) → bool

toolButtonStyle(self) → Qt.ToolButtonStyle

toolButtonStyleChanged

toolButtonStyleChanged(self, Qt.ToolButtonStyle) [signal]

toolTip(self) → str

toolTipDuration(self) → int

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

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unifiedTitleAndToolBarOnMac(self) → bool

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) → None

update(self, QRegion) → None

EditDialog.update(self, int, int, int, int) -> None

updateGeometry(self)

updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)

updatesEnabled(self) → bool

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.edit_dialog.PkaEditDialog(parent, jag_input=None)

Bases: schrodinger.application.jaguar.gui.edit_dialog.EditDialog

Extension of EditDialog to remove spaces from certain pka keywords in the text edit.

AllowNestedDocks = 2

AllowTabbedDocks = 4

AnimatedDocks = 1

class DockOption(value)

Bases: enum.Flag

An enumeration.

AnimatedDocks = 1

AllowNestedDocks = 2

AllowTabbedDocks = 4

ForceTabbedDocks = 8

VerticalTabs = 16

GroupedDragging = 32

DrawChildren = 2

DrawWindowBackground = 1

ForceTabbedDocks = 8

GroupedDragging = 32

IgnoreMask = 4

NEW_STRUCTURE = 1

class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDepth = 6

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDpiX = 7

PdmDpiY = 8

PdmHeight = 2

PdmHeightMM = 4

PdmNumColors = 5

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmWidth = 1

PdmWidthMM = 3

RELOAD_STRUCTURE = -1

class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

SAME_STRUCTURE = 0

SINGLE_STRUC = 1

VerticalTabs = 16

WHOLE_FILE = 0

__init__(parent, jag_input=None)

Create the dialog and load the specified JaguarInput object, if any.

Parameters

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

• jag_input (schrodinger.application.jaguar.input.JaguarInput) – The JaguarInput object to edit. If not given, no text will be displayed.

accept()

Accept the edits and update the Jaguar panel.

Note

This function must not close this dialog, since we have to wait on the Jaguar panel to validate the emitted schrodinger.application.jaguar.input.JaguarInput object first. If the object passes validation, it is the responsibility of the Jaguar panel to close this dialog.

Note

This function doesn’t run a preflight check before emiting the schrodinger.application.jaguar.input.JaguarInput object, since the user may still change options before running the job.

acceptDrops(self) → bool

accepted

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, QActionEvent)

actions(self) → List[QAction]

activateWindow(self)

addAction(self, QAction)

addActions(self, Iterable[QAction])

addDockWidget(self, Qt.DockWidgetArea, QDockWidget)

addDockWidget(self, Qt.DockWidgetArea, QDockWidget, Qt.Orientation) → None

addToolBar(self, Qt.ToolBarArea, QToolBar)

addToolBar(self, QToolBar) → None

addToolBar(self, str) → QToolBar

addToolBarBreak(self, area: Qt.ToolBarArea = Qt.TopToolBarArea)

adjustSize(self)

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

centralWidget(self) → QWidget

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

PkaEditDialog.childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

close()

Close the dialog without saving it’s contents. If the user has changed the workspace, the restore_workspace signal will be emitted.

closeEvent(self, QCloseEvent)

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

convertToCartesian()

Convert the structure currently in the text edit to Coordinates coordinates

convertToZMatrix()

Convert the structure currently in the text edit to internal coordinates (i.e. a Z-matrix).

corner(self, Qt.Corner) → Qt.DockWidgetArea

create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

createPopupMenu(self) → QMenu

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

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

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) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, QMetaMethod)

dockOptions(self) → QMainWindow.DockOption

dockWidgetArea(self, QDockWidget) → Qt.DockWidgetArea

documentMode(self) → bool

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → PyQt6.sip.voidptr

ensurePolished(self)

enterEvent(self, QEnterEvent)

error(msg)

Display the specified error. This function is required for the schrodinger.application.jaguar.gui.utils.catch_jag_errors decorator.

Parameters

msg (str) – The error to display

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(PyQt6.sip.voidptr) → QWidget

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

findChild(self, Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject

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

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

findChildren(self, type, QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, QRegularExpression, options: 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

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape]) → None

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

help()

Launch help for this dialog

hide(self)

hideEvent(self, QHideEvent)

iconSize(self) → QSize

iconSizeChanged

iconSizeChanged(self, QSize) [signal]

inherits(self, str) → bool

initPainter(self, QPainter)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, Qt.InputMethodQuery) → Any

PkaEditDialog.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

PkaEditDialog.insertToolBar(self, QToolBar, QToolBar)

insertToolBarBreak(self, QToolBar)

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isAnimated(self) → bool

isDockNestingEnabled(self) → 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

isSeparator(self, QPoint) → 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)

loadMmJag(jag_input)

Load the specified JaguarInput object.

Parameters

jag_input (schrodinger.application.jaguar.input.JaguarInput) – The JaguarInput object to edit.

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, QWidget, QPoint) → QPoint

mapFrom(self, QWidget, QPointF) → QPointF

mapFromGlobal(self, QPoint) → QPoint

mapFromGlobal(self, QPointF) → QPointF

mapFromParent(self, QPoint) → QPoint

mapFromParent(self, QPointF) → QPointF

mapTo(self, QWidget, QPoint) → QPoint

mapTo(self, QWidget, QPointF) → QPointF

mapToGlobal(self, QPoint) → QPoint

mapToGlobal(self, QPointF) → QPointF

mapToParent(self, QPoint) → QPoint

mapToParent(self, QPointF) → QPointF

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

menuBar(self) → QMenuBar

menuWidget(self) → QWidget

metaObject(self) → QMetaObject

metric(self, QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

modeChanged()

Respond to the user switching between “Input file” and “Structure” via the radio buttons

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(self, QMouseEvent)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

PkaEditDialog.move(self, int, int) -> None

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, QByteArray, PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Qt.WindowType)

overrideWindowState(self, 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

preview()

Display the current structure in the workspace

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

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeDockWidget(self, QDockWidget)

removeEventFilter(self, QObject)

removeToolBar(self, QToolBar)

removeToolBarBreak(self, QToolBar)

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

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None

repaint(self)

PkaEditDialog.repaint(self, int, int, int, int) -> None

repaint(self, QRect) → None

repaint(self, QRegion) → None

resize(self, QSize)

PkaEditDialog.resize(self, int, int) -> None

resizeDocks(self, Iterable[QDockWidget], Iterable[int], Qt.Orientation)

resizeEvent(self, QResizeEvent)

restoreDockWidget(self, QDockWidget) → bool

restoreGeometry(self, QByteArray) → bool

restoreState(self, QByteArray, version: int = 0) → bool

restore_workspace

revert()

Revert the input script to its original state

runJob()

Emit the run_requested signal with the current job settings.

run_requested

saveGeometry(self) → QByteArray

saveState(self, version: int = 0) → QByteArray

screen(self) → QScreen

PkaEditDialog.scroll(self, int, int)

PkaEditDialog.scroll(self, int, int, QRect) -> None

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAnimated(self, bool)

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

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

PkaEditDialog.setBaseSize(self, int, int)

setBaseSize(self, QSize) → None

setCentralWidget(self, QWidget)

PkaEditDialog.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins) → None

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

setCorner(self, Qt.Corner, Qt.DockWidgetArea)

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

setDisabled(self, bool)

setDockNestingEnabled(self, bool)

setDockOptions(self, QMainWindow.DockOption)

setDocumentMode(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

PkaEditDialog.setFixedSize(self, int, int) -> None

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason) → None

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setGeometry(self, QRect)

PkaEditDialog.setGeometry(self, int, int, int, int) -> None

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setIconSize(self, QSize)

setInputMethodHints(self, Qt.InputMethodHint)

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion) → None

setMaximumHeight(self, int)

PkaEditDialog.setMaximumSize(self, int, int)

setMaximumSize(self, QSize) → None

setMaximumWidth(self, int)

setMenuBar(self, QMenuBar)

setMenuWidget(self, QWidget)

setMinimumHeight(self, int)

PkaEditDialog.setMinimumSize(self, int, int)

setMinimumSize(self, QSize) → None

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Qt.WindowType) → None

setProperty(self, str, Any) → bool

setScreen(self, QScreen)

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

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

PkaEditDialog.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize) → None

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) → None

setStatusBar(self, QStatusBar)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

PkaEditDialog.setTabOrder(QWidget, QWidget)

setTabPosition(self, Qt.DockWidgetArea, QTabWidget.TabPosition)

setTabShape(self, QTabWidget.TabShape)

setTabletTracking(self, bool)

setToolButtonStyle(self, Qt.ToolButtonStyle)

setToolTip(self, str)

setToolTipDuration(self, int)

setUnifiedTitleAndToolBarOnMac(self, bool)

setUpdatesEnabled(self, bool)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

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

setWindowFlags(self, Qt.WindowType)

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, 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

splitDockWidget(self, QDockWidget, QDockWidget, Qt.Orientation)

stackUnder(self, QWidget)

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

staticMetaObject = <PyQt6.QtCore.QMetaObject object>

statusBar(self) → QStatusBar

statusTip(self) → str

style(self) → QStyle

styleSheet(self) → str

tabPosition(self, Qt.DockWidgetArea) → QTabWidget.TabPosition

tabShape(self) → QTabWidget.TabShape

tabifiedDockWidgetActivated

tabifiedDockWidgetActivated(self, QDockWidget) [signal]

tabifiedDockWidgets(self, QDockWidget) → List[QDockWidget]

PkaEditDialog.tabifyDockWidget(self, QDockWidget, QDockWidget)

tabletEvent(self, QTabletEvent)

takeCentralWidget(self) → QWidget

testAttribute(self, Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolBarArea(self, QToolBar) → Qt.ToolBarArea

toolBarBreak(self, QToolBar) → bool

toolButtonStyle(self) → Qt.ToolButtonStyle

toolButtonStyleChanged

toolButtonStyleChanged(self, Qt.ToolButtonStyle) [signal]

toolTip(self) → str

toolTipDuration(self) → int

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

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unifiedTitleAndToolBarOnMac(self) → bool

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) → None

update(self, QRegion) → None

PkaEditDialog.update(self, int, int, int, int) -> None

updateGeometry(self)

updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)

updatesEnabled(self) → bool

viewAtomLabels(enabled)

Toggle showing atom labels.

Parameters

enabled (bool) – Whether atom labels should be turned on or off

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

write()

Write the input file to disk

x(self) → int

y(self) → int