schrodinger.application.jaguar.gui.edit_dialog module

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

Bases: PyQt5.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:

  • 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:
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

Bases: int

__init__ = <method-wrapper '__init__' of sip.enumtype object at 0x606a9d8>
class DockOptions

Bases: sip.simplewrapper

QMainWindow.DockOptions(Union[QMainWindow.DockOptions, QMainWindow.DockOption]) QMainWindow.DockOptions(QMainWindow.DockOptions)

__init__

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

DrawChildren = 2
DrawWindowBackground = 1
ForceTabbedDocks = 8
GroupedDragging = 32
IgnoreMask = 4
class PaintDeviceMetric

Bases: int

__init__ = <method-wrapper '__init__' of sip.enumtype object at 0x46253e8>
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

__init__ = <method-wrapper '__init__' of sip.enumtype object at 0x3891bc8>
class RenderFlags

Bases: sip.simplewrapper

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

__init__

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

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)

addToolBar(self, Qt.ToolBarArea, QToolBar)

addToolBar(self, QToolBar) 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

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: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createPopupMenu(self) → QMenu
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → 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) → int
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(self)
disconnectNotify(self, QMetaMethod)
dockOptions(self) → QMainWindow.DockOptions
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) → sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
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]
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)
iconSize(self) → QSize
iconSizeChanged

iconSizeChanged(self, QSize) [signal]

inherits(self, str) → bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) → Any
insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
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
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
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)

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
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: 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)

resize(self, QSize)

resize(self, int, int)

resizeDocks(self, Iterable[QDockWidget], Iterable[int], Qt.Orientation)
resizeEvent(self, QResizeEvent)
restoreDockWidget(self, QDockWidget) → bool
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool
restoreState(self, Union[QByteArray, bytes, bytearray], version: int = 0) → bool
saveGeometry(self) → QByteArray
saveState(self, version: int = 0) → QByteArray
scroll(self, int, int)

scroll(self, int, int, QRect)

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)
setBaseSize(self, int, int)

setBaseSize(self, QSize)

setCentralWidget(self, QWidget)
setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCorner(self, Qt.Corner, Qt.DockWidgetArea)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setDockNestingEnabled(self, bool)
setDockOptions(self, Union[QMainWindow.DockOptions, QMainWindow.DockOption])
setDocumentMode(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)
setIconSize(self, QSize)
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)
setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)
setMenuBar(self, QMenuBar)
setMenuWidget(self, QWidget)
setMinimumHeight(self, int)
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)
setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

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

setStatusBar(self, QStatusBar)
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
setTabOrder(QWidget, QWidget)
setTabPosition(self, Union[Qt.DockWidgetAreas, 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, 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
splitDockWidget(self, QDockWidget, QDockWidget, Qt.Orientation)
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt5.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]
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(self, 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) update(self, QRegion) update(self, int, int, int, int)

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) → bool
visibleRegion(self) → QRegion
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