schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets module

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.ChargeConstraintsColumns

Bases: object

HEADERS = ['Atom', 'ID', 'Entry Title', 'Charge']
NUM_COLS = 4
ATOMS = 0
ID = 1
TITLE = 2
CHARGE = 3
class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.ChargeConstraintRow(entry_id=None, title=None, charge=None, weights=None)

Bases: schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets.SubTabRow

Data about a charge constraint setting

Variables

DEFAULT_WEIGHT (float) – default atom weight in charge constraint.

DEFAULT_WEIGHT = 1.0
__init__(entry_id=None, title=None, charge=None, weights=None)
copy()

Create a new row object that is a copy of this row

Return type

ChargeConstraintRow

Returns

A row item that is a copy of this row.

updateAtomNames(names)

Change the atom names for this constraint

Parameters

names (list) – The list of atom names

weightsByNum()

Get a dictionary of {atom index: atom weight}. (As opposed to weights, which is {atom name: atom weight})

Returns

Dictionary of {atom index: atom weight}

Return type

dict

getAtomNums()

Get a list of all atom numbers associated with this row (i.e. all atom to be marked by workspace markers). The default implementation checks for an atom_num or atom_nums attribute. Subclasses must redefine this function if neither of these attributes exist.

Returns

A list of atom numbers (relative to the entry, not the workspace structure)

Return type

list

getAtoms()

Get a list of all atoms associated with this row (i.e. all atom to be marked by workspace markers).

Returns

A list of schrodinger.structure._StructureAtom objects

Return type

list

getStructure()

Get the structure this row refers to

Returns

The structure

Return type

schrodinger.structure.Structure

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.ChargeConstraintsTableView(parent=None)

Bases: schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets.SubTabTableView

The view for the charge constraints.

COLUMN

alias of schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.ChargeConstraintsColumns

MARKER_SETTINGS = {'alt_color': 'yellow', 'color': 'green'}
addJaguarMarker
removeJaguarMarker
__init__(parent=None)
dataChanged(topleft, bottomright, role)

If the atoms data in a selected cell changes, make sure that the newly created markers are highlighted

AboveItem = 1
AdjustIgnored = 0
AdjustToContents = 2
AdjustToContentsOnFirstShow = 1
AllEditTriggers = 31
AnimatingState = 6
AnyKeyPressed = 16
BelowItem = 2
Box = 1
CollapsingState = 5
ContiguousSelection = 4
CurrentChanged = 1
class CursorAction(value)

Bases: enum.Enum

An enumeration.

MoveUp = 0
MoveDown = 1
MoveLeft = 2
MoveRight = 3
MoveHome = 4
MoveEnd = 5
MovePageUp = 6
MovePageDown = 7
MoveNext = 8
MovePrevious = 9
DoubleClicked = 2
DragDrop = 3
class DragDropMode(value)

Bases: enum.Enum

An enumeration.

NoDragDrop = 0
DragOnly = 1
DropOnly = 2
DragDrop = 3
InternalMove = 4
DragOnly = 1
DragSelectingState = 2
DraggingState = 1
DrawChildren = 2
DrawWindowBackground = 1
class DropIndicatorPosition(value)

Bases: enum.Enum

An enumeration.

OnItem = 0
AboveItem = 1
BelowItem = 2
OnViewport = 3
DropOnly = 2
EditKeyPressed = 8
class EditTrigger(value)

Bases: enum.Flag

An enumeration.

NoEditTriggers = 0
CurrentChanged = 1
DoubleClicked = 2
SelectedClicked = 4
EditKeyPressed = 8
AnyKeyPressed = 16
AllEditTriggers = 31
EditingState = 3
EnsureVisible = 0
ExpandingState = 4
ExtendedSelection = 3
HLine = 4
IgnoreMask = 4
InternalMove = 4
MARGIN = 20
MoveDown = 1
MoveEnd = 5
MoveHome = 4
MoveLeft = 2
MoveNext = 8
MovePageDown = 7
MovePageUp = 6
MovePrevious = 9
MoveRight = 3
MoveUp = 0
MultiSelection = 2
NoDragDrop = 0
NoEditTriggers = 0
NoFrame = 0
NoSelection = 0
NoState = 0
OnItem = 0
OnViewport = 3
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
Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
PositionAtBottom = 2
PositionAtCenter = 3
PositionAtTop = 1
Raised = 32
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
SAMPLE_DATA = {}
class ScrollHint(value)

Bases: enum.Enum

An enumeration.

EnsureVisible = 0
PositionAtTop = 1
PositionAtBottom = 2
PositionAtCenter = 3
class ScrollMode(value)

Bases: enum.Enum

An enumeration.

ScrollPerItem = 0
ScrollPerPixel = 1
ScrollPerItem = 0
ScrollPerPixel = 1
SelectColumns = 2
SelectItems = 0
SelectRows = 1
SelectedClicked = 4
class SelectionBehavior(value)

Bases: enum.Enum

An enumeration.

SelectItems = 0
SelectRows = 1
SelectColumns = 2
class SelectionMode(value)

Bases: enum.Enum

An enumeration.

NoSelection = 0
SingleSelection = 1
MultiSelection = 2
ExtendedSelection = 3
ContiguousSelection = 4
class Shadow(value)

Bases: enum.IntEnum

An enumeration.

Plain = 16
Raised = 32
Sunken = 48
Shadow_Mask = 240
class Shape(value)

Bases: enum.IntEnum

An enumeration.

NoFrame = 0
Box = 1
Panel = 2
WinPanel = 3
HLine = 4
VLine = 5
StyledPanel = 6
Shape_Mask = 15
SingleSelection = 1
class SizeAdjustPolicy(value)

Bases: enum.Enum

An enumeration.

AdjustIgnored = 0
AdjustToContentsOnFirstShow = 1
AdjustToContents = 2
class State(value)

Bases: enum.Enum

An enumeration.

NoState = 0
DraggingState = 1
DragSelectingState = 2
EditingState = 3
ExpandingState = 4
CollapsingState = 5
AnimatingState = 6
class StyleMask(value)

Bases: enum.Enum

An enumeration.

Shadow_Mask = 240
Shape_Mask = 15
StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
acceptDrops(self) → bool
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, a0: QActionEvent)
actions(self) → List[QAction]
activateWindow(self)
activated

activated(self, index: QModelIndex) [signal]

addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
addScrollBarWidget(self, widget: QWidget, alignment: Qt.AlignmentFlag)
adjustSize(self)
alternatingRowColors(self) → bool
autoFillBackground(self) → bool
autoScrollMargin(self) → int
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
blockSignals(self, b: bool) → bool
changeEvent(self, a0: QEvent)
childAt(self, p: QPoint) → QWidget
childAt(self, ax: int, ay: int) → QWidget
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
childrenRect(self) → QRect
childrenRegion(self) → QRegion
clearFocus(self)
clearMask(self)
clearSelection(self)
clearSpans(self)
clicked

clicked(self, index: QModelIndex) [signal]

close(self) → bool
closeEditor(self, editor: QWidget, hint: QAbstractItemDelegate.EndEditHint)
closeEvent(self, a0: QCloseEvent)
closePersistentEditor(self, index: QModelIndex)
colorCount(self) → int
columnAt(self, x: int) → int
columnCountChanged(self, oldCount: int, newCount: int)
columnMoved(self, column: int, oldIndex: int, newIndex: int)
columnResized(self, column: int, oldWidth: int, newWidth: int)
columnSpan(self, row: int, column: int) → int
columnViewportPosition(self, column: int) → int
columnWidth(self, column: int) → int
commitData(self, editor: QWidget)
commitDataToSelected(editor, index, delegate)

Commit data to all selected cells in the column that is currently being edited.

Parameters

  • editor (PyQt5.QtWidgets.QWidget) – The editor being used to enter data

  • index (PyQt5.QtCore.QModelIndex) – The index being edited

  • delegate (PyQt5.QtWidgets.QAbstractItemDelegate) – The delegate used to create the editor

connectNotify(self, signal: QMetaMethod)
contentsMargins(self) → QMargins
contentsRect(self) → QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) → Qt.ContextMenuPolicy
cornerWidget(self) → QWidget
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) → QWidget
currentChanged(self, current: QModelIndex, previous: QModelIndex)
currentIndex(self) → QModelIndex
cursor(self) → QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
defaultDropAction(self) → Qt.DropAction
deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

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

devType(self) → int
devicePixelRatio(self) → float
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
dirtyRegionOffset(self) → QPoint
disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
doubleClicked

doubleClicked(self, index: QModelIndex) [signal]

dragDropMode(self) → QAbstractItemView.DragDropMode
dragDropOverwriteMode(self) → bool
dragEnabled(self) → bool
dragEnterEvent(self, e: QDragEnterEvent)
dragLeaveEvent(self, e: QDragLeaveEvent)
dragMoveEvent(self, e: QDragMoveEvent)
drawFrame(self, a0: QPainter)
dropEvent(self, e: QDropEvent)
dropIndicatorPosition(self) → QAbstractItemView.DropIndicatorPosition
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
edit(self, index: QModelIndex)
edit(self, index: QModelIndex, trigger: QAbstractItemView.EditTrigger, event: QEvent) → bool
editTriggers(self) → QAbstractItemView.EditTrigger
editorDestroyed(self, editor: QObject)
effectiveWinId(self) → PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, event: QEnterEvent)
entered

entered(self, index: QModelIndex) [signal]

event(self, event: QEvent) → bool
eventFilter(self, object: QObject, event: QEvent) → bool
executeDelayedItemsLayout(self)
find(a0: PyQt6.sip.voidptr) → QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
focusInEvent(self, e: QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, next: bool) → bool
focusOutEvent(self, e: 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
frameRect(self) → QRect
frameShadow(self) → QFrame.Shadow
frameShape(self) → QFrame.Shape
frameSize(self) → QSize
frameStyle(self) → int
frameWidth(self) → int
geometry(self) → QRect
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) → QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) → None
grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
gridStyle(self) → Qt.PenStyle
hasAutoScroll(self) → bool
hasFocus(self) → bool
hasHeightForWidth(self) → bool
hasMouseTracking(self) → bool
hasTabletTracking(self) → bool
height(self) → int
heightForWidth(self, a0: int) → int
heightMM(self) → int
hide(self)
hideColumn(self, column: int)
hideEvent(self, a0: QHideEvent)
hideRow(self, row: int)
horizontalHeader(self) → QHeaderView
horizontalOffset(self) → int
horizontalScrollBar(self) → QScrollBar
horizontalScrollBarPolicy(self) → Qt.ScrollBarPolicy
horizontalScrollMode(self) → QAbstractItemView.ScrollMode
horizontalScrollbarAction(self, action: int)
horizontalScrollbarValueChanged(self, value: int)
iconSize(self) → QSize
iconSizeChanged

iconSizeChanged(self, size: QSize) [signal]

indexAt(self, p: QPoint) → QModelIndex
indexWidget(self, index: QModelIndex) → QWidget
inherits(self, classname: str) → bool
initPainter(self, painter: QPainter)
initStyleOption(self, option: QStyleOptionFrame)
initViewItemOption(self, option: QStyleOptionViewItem)
inputMethodEvent(self, event: QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHint
inputMethodQuery(self, query: Qt.InputMethodQuery) → Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
isActiveWindow(self) → bool
isAncestorOf(self, child: QWidget) → bool
isColumnHidden(self, column: int) → bool
isCornerButtonEnabled(self) → bool
isEnabled(self) → bool
isEnabledTo(self, a0: QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isIndexHidden(self, index: QModelIndex) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isPersistentEditorOpen(self, index: QModelIndex) → bool
isRightToLeft(self) → bool
isRowHidden(self, row: int) → bool
isSignalConnected(self, signal: QMetaMethod) → bool
isSortingEnabled(self) → bool
isVisible(self) → bool
isVisibleTo(self, a0: QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
itemDelegate(self) → QAbstractItemDelegate
itemDelegateForColumn(self, column: int) → QAbstractItemDelegate
itemDelegateForIndex(self, index: QModelIndex) → QAbstractItemDelegate
itemDelegateForRow(self, row: int) → QAbstractItemDelegate
keyPressEvent(self, e: QKeyEvent)
keyReleaseEvent(self, a0: QKeyEvent)
keyboardGrabber() → QWidget
keyboardSearch(self, search: str)
killTimer(self, id: int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
lineWidth(self) → int
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
mapFrom(self, a0: QWidget, a1: QPoint) → QPoint
mapFrom(self, a0: QWidget, a1: QPointF) → QPointF
mapFromGlobal(self, a0: QPoint) → QPoint
mapFromGlobal(self, a0: QPointF) → QPointF
mapFromParent(self, a0: QPoint) → QPoint
mapFromParent(self, a0: QPointF) → QPointF
mapTo(self, a0: QWidget, a1: QPoint) → QPoint
mapTo(self, a0: QWidget, a1: QPointF) → QPointF
mapToGlobal(self, a0: QPoint) → QPoint
mapToGlobal(self, a0: QPointF) → QPointF
mapToParent(self, a0: QPoint) → QPoint
mapToParent(self, a0: QPointF) → QPointF
mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumViewportSize(self) → QSize
maximumWidth(self) → int
metaObject(self) → QMetaObject
metric(self, a0: QPaintDevice.PaintDeviceMetric) → int
midLineWidth(self) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
model(self) → QAbstractItemModel
mouseDoubleClickEvent(self, e: QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, e: QMouseEvent)
mousePressEvent(self, e: QMouseEvent)
mouseReleaseEvent(event)

Create the popup menu when the user right clicks

move(self, a0: QPoint)
move(self, ax: int, ay: int) → None
moveCursor(self, cursorAction: QAbstractItemView.CursorAction, modifiers: Qt.KeyboardModifier) → QModelIndex
moveEvent(self, a0: QMoveEvent)
moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) → QWidget
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

openPersistentEditor(self, index: QModelIndex)
overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) → QPaintEngine
paintEvent(self, e: QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
pos(self) → QPoint
pressed

pressed(self, index: QModelIndex) [signal]

previousInFocusChain(self) → QWidget
property(self, name: str) → Any
pyqtConfigure(...)

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

raise_(self)
receivers(self, signal: PYQT_SIGNAL) → int
rect(self) → QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
removeSelectedRows()

Remove the currently selected rows from the table

render(self, target: QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, painter: QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) → None
repaint(self, a0: QRect) → None
repaint(self, a0: QRegion) → None
reset(self)
resetHorizontalScrollMode(self)
resetVerticalScrollMode(self)
resize(self, a0: QSize)
resize(self, w: int, h: int) → None
resizeColumnToContents(self, column: int)
resizeColumnsToContents(self)
resizeEvent(self, e: QResizeEvent)
resizeRowToContents(self, row: int)
resizeRowsToContents(self)
restoreGeometry(self, geometry: QByteArray) → bool
rootIndex(self) → QModelIndex
rowAt(self, y: int) → int
rowCountChanged(self, oldCount: int, newCount: int)
rowHeight(self, row: int) → int
rowMoved(self, row: int, oldIndex: int, newIndex: int)
rowResized(self, row: int, oldHeight: int, newHeight: int)
rowSpan(self, row: int, column: int) → int
rowViewportPosition(self, row: int) → int
rowsAboutToBeRemoved(self, parent: QModelIndex, start: int, end: int)
rowsInserted(self, parent: QModelIndex, start: int, end: int)
saveGeometry(self) → QByteArray
scheduleDelayedItemsLayout(self)
screen(self) → QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) → None
scrollBarWidgets(self, alignment: Qt.AlignmentFlag) → List[QWidget]
scrollContentsBy(self, dx: int, dy: int)
scrollDirtyRegion(self, dx: int, dy: int)
scrollTo(self, index: QModelIndex, hint: QAbstractItemView.ScrollHint = QAbstractItemView.EnsureVisible)
scrollToBottom(self)
scrollToTop(self)
selectAll(self)
selectColumn(self, column: int)
selectRow(self, row: int)
selectedIndexes(self) → List[QModelIndex]
selectionBehavior(self) → QAbstractItemView.SelectionBehavior
selectionChanged(new_sel, old_sel)

When the table selection changes, emit the appropriate signals to update marker highlighting.

Parameters

  • new_sel (PyQt5.QtCore.QItemSelection) – The new table selection

  • old_sel (PyQt5.QtCore.QItemSelection) – The previous table selection

selectionCommand(index, event=None)

Don’t update the current selection when using the keyboard to navigate or when clicking on a selected editable item.

Parameters

  • index (PyQt5.QtCore.QModelIndex) – The newly selected index

  • event (PyQt5.QtCore.QEvent) – The event that triggered the index change

Returns

A flag describing how the selection should be updated

Return type

int

selectionMode(self) → QAbstractItemView.SelectionMode
selectionModel(self) → QItemSelectionModel
sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setAlternatingRowColors(self, enable: bool)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, enabled: bool)
setAutoScroll(self, enable: bool)
setAutoScrollMargin(self, margin: int)
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) → None
setColumnHidden(self, column: int, hide: bool)
setColumnWidth(self, column: int, width: int)
setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) → None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCornerButtonEnabled(self, enable: bool)
setCornerWidget(self, widget: QWidget)
setCurrentIndex(self, index: QModelIndex)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDefaultDropAction(self, dropAction: Qt.DropAction)
setDirtyRegion(self, region: QRegion)
setDisabled(self, a0: bool)
setDragDropMode(self, behavior: QAbstractItemView.DragDropMode)
setDragDropOverwriteMode(self, overwrite: bool)
setDragEnabled(self, enable: bool)
setDropIndicatorShown(self, enable: bool)
setEditTriggers(self, triggers: QAbstractItemView.EditTrigger)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) → None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) → None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundRole(self, a0: QPalette.ColorRole)
setFrameRect(self, a0: QRect)
setFrameShadow(self, a0: QFrame.Shadow)
setFrameShape(self, a0: QFrame.Shape)
setFrameStyle(self, a0: int)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) → None
setGraphicsEffect(self, effect: QGraphicsEffect)
setGridStyle(self, style: Qt.PenStyle)
setHidden(self, hidden: bool)
setHorizontalHeader(self, header: QHeaderView)
setHorizontalScrollBar(self, scrollbar: QScrollBar)
setHorizontalScrollBarPolicy(self, a0: Qt.ScrollBarPolicy)
setHorizontalScrollMode(self, mode: QAbstractItemView.ScrollMode)
setIconSize(self, size: QSize)
setIndexWidget(self, index: QModelIndex, widget: QWidget)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setItemDelegate(self, delegate: QAbstractItemDelegate)
setItemDelegateForColumn(column, delegate, connect_selected=False)

Set the delegate for the specified column. Note that this function adds the optional connect_selected argument not present in the QTableView function.

Parameters

  • column (int) – The column to set the delegate for

  • delegate (PyQt5.QtWidgets.QAbstractItemDelegate) – The delegate to set

  • connect_selected (bool) – If True, the delegate’s commitDataToSelected signal will be connected

setItemDelegateForRow(self, row: int, delegate: QAbstractItemDelegate)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLineWidth(self, a0: int)
setLocale(self, locale: QLocale)
setMarkerHighlighting
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) → None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) → None
setMaximumWidth(self, maxw: int)
setMidLineWidth(self, a0: int)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) → None
setMinimumWidth(self, minw: int)
setModel(model)

After setting the model, resize the columns using the sample data and the header data provided by the model

See Qt documentation for an explanation of arguments

setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) → None
setProperty(self, name: str, value: Any) → bool
setRootIndex(self, index: QModelIndex)
setRowHeight(self, row: int, height: int)
setRowHidden(self, row: int, hide: bool)
setScreen(self, a0: QScreen)
setSelection(self, rect: QRect, command: QItemSelectionModel.SelectionFlag)
setSelectionBehavior(self, behavior: QAbstractItemView.SelectionBehavior)
setSelectionMode(self, mode: QAbstractItemView.SelectionMode)
setSelectionModel(self, selectionModel: QItemSelectionModel)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setShowGrid(self, show: bool)
setSizeAdjustPolicy(self, policy: QAbstractScrollArea.SizeAdjustPolicy)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) → None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) → None
setSortingEnabled(self, enable: bool)
setSpan(self, row: int, column: int, rowSpan: int, columnSpan: int)
setState(self, state: QAbstractItemView.State)
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabKeyNavigation(self, enable: bool)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setTextElideMode(self, mode: Qt.TextElideMode)
setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setUpdatesEnabled(self, enable: bool)
setVerticalHeader(self, header: QHeaderView)
setVerticalScrollBar(self, scrollbar: QScrollBar)
setVerticalScrollBarPolicy(self, a0: Qt.ScrollBarPolicy)
setVerticalScrollMode(self, mode: QAbstractItemView.ScrollMode)
setViewport(self, widget: QWidget)
setViewportMargins(self, left: int, top: int, right: int, bottom: int)
setViewportMargins(self, margins: QMargins) → None
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
setWordWrap(self, on: bool)
setupViewport(self, viewport: QWidget)
sharedPainter(self) → QPainter
show(self)
showColumn(self, column: int)
showDropIndicator(self) → bool
showEvent(self, a0: QShowEvent)
showFullScreen(self)
showGrid(self) → bool
showMaximized(self)
showMinimized(self)
showNormal(self)
showRow(self, row: int)
signalsBlocked(self) → bool
size(self) → QSize
sizeAdjustPolicy(self) → QAbstractScrollArea.SizeAdjustPolicy
sizeHint(self) → QSize
sizeHintForColumn(col_num)

Provide a size hint for the specified column using the sample data. Note that this method does not take header width into account as the header width is already accounted for in resizeColumnToContents.

See Qt documentation for an explanation of arguments and return value

sizeHintForIndex(self, index: QModelIndex) → QSize
sizeHintForRow(self, row: int) → int
sizeIncrement(self) → QSize
sizePolicy(self) → QSizePolicy
sortByColumn(self, column: int, order: Qt.SortOrder)
stackUnder(self, a0: QWidget)
startDrag(self, supportedActions: Qt.DropAction)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
state(self) → QAbstractItemView.State
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
tabKeyNavigation(self) → bool
tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) → bool
textElideMode(self) → Qt.TextElideMode
thread(self) → QThread
timerEvent(self, event: QTimerEvent)
toolTip(self) → str
toolTipDuration(self) → int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
underMouse(self) → bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, index: QModelIndex) → None
updateEditorData(self)
updateEditorGeometries(self)
updateGeometries(self)
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updatesEnabled(self) → bool
verticalHeader(self) → QHeaderView
verticalOffset(self) → int
verticalScrollBar(self) → QScrollBar
verticalScrollBarPolicy(self) → Qt.ScrollBarPolicy
verticalScrollMode(self) → QAbstractItemView.ScrollMode
verticalScrollbarAction(self, action: int)
verticalScrollbarValueChanged(self, value: int)
viewport(self) → QWidget
viewportEntered

viewportEntered(self) [signal]

viewportEvent(self, e: QEvent) → bool
viewportMargins(self) → QMargins
viewportSizeHint(self) → QSize
visibleRegion(self) → QRegion
visualRect(self, index: QModelIndex) → QRect
visualRegionForSelection(self, selection: QItemSelection) → QRegion
whatsThis(self) → str
wheelEvent(self, a0: QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → PyQt6.sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowType
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

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

windowTitleChanged(self, title: str) [signal]

windowType(self) → Qt.WindowType
wordWrap(self) → bool
x(self) → int
y(self) → int
class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.ChargeConstraintsModel(parent=None)

Bases: schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets.SubTabModel

COLUMN

alias of schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.ChargeConstraintsColumns

UNEDITABLE = (1, 2)
ROW_CLASS

alias of schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.ChargeConstraintRow

MARKER_SETTINGS = {'alt_color': 'yellow', 'color': 'green'}
addJaguarMarkerForRow(row)

Add a workspace marker for the given row. Subclasses must override this class if they require more than one workspace marker per row. Note that any given set of atom(s) may only have one marker per sub-tab. The sub-tab is responsible for ensuring that a marker is not added to a set of atom(s) that already has a marker.

Parameters

row (SubTabRow) – The row to add the marker for

removeJaguarMarkerForRow(row)

Remove the workspace marker for the given row. Subclasses must override this class if they create more than one workspace marker per row.

Parameters

row (SubTabRow) – The row to remove the marker for

copyRow(row)

Copy row into a new row in this model

Parameters

row (ChargeConstraintRow) – The row item containing the data to copy

class CheckIndexOption(value)

Bases: enum.Flag

An enumeration.

NoOption = 0
IndexIsValid = 1
DoNotUseParent = 2
ParentIsInvalid = 4
ERROR_BACKGROUND_BRUSH = <PyQt6.QtGui.QBrush object>
HorizontalSortHint = 2
class LayoutChangeHint(value)

Bases: enum.Enum

An enumeration.

NoLayoutChangeHint = 0
VerticalSortHint = 1
HorizontalSortHint = 2
NoLayoutChangeHint = 0
VerticalSortHint = 1
__init__(parent=None)
addJaguarMarker
addRow(*args, **kwargs)

Add a row to the table. All arguments are passed to ROW_CLASS initialization.

Returns

The row number of the new row

Return type

int

appendFromModel(model)

Append the rows of model to this model

Parameters

model (subclass of SubTabModel) – The model to copy data from, should be the same subclass as this object

beginInsertColumns(self, parent: QModelIndex, first: int, last: int)
beginInsertRows(self, parent: QModelIndex, first: int, last: int)
beginMoveColumns(self, sourceParent: QModelIndex, sourceFirst: int, sourceLast: int, destinationParent: QModelIndex, destinationColumn: int) → bool
beginMoveRows(self, sourceParent: QModelIndex, sourceFirst: int, sourceLast: int, destinationParent: QModelIndex, destinationRow: int) → bool
beginRemoveColumns(self, parent: QModelIndex, first: int, last: int)
beginRemoveRows(self, parent: QModelIndex, first: int, last: int)
beginResetModel(self)
blockSignals(self, b: bool) → bool
buddy(self, index: QModelIndex) → QModelIndex
canDropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool
canFetchMore(self, parent: QModelIndex) → bool
changePersistentIndex(self, from_: QModelIndex, to: QModelIndex)
changePersistentIndexList(self, from_: Iterable[QModelIndex], to: Iterable[QModelIndex])
checkIndex(self, index: QModelIndex, options: QAbstractItemModel.CheckIndexOption = QAbstractItemModel.CheckIndexOption.NoOption) → bool
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
clearDataForEid(eid)

Clear all data related to the specified entry ID

Parameters

eid (str) – The entry id

clearItemData(self, index: QModelIndex) → bool
columnCount(self, parent: QModelIndex = QModelIndex()) → int
columnsAboutToBeInserted

columnsAboutToBeInserted(self, parent: QModelIndex, first: int, last: int) [signal]

columnsAboutToBeMoved

columnsAboutToBeMoved(self, sourceParent: QModelIndex, sourceStart: int, sourceEnd: int, destinationParent: QModelIndex, destinationColumn: int) [signal]

columnsAboutToBeRemoved

columnsAboutToBeRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

columnsInserted

columnsInserted(self, parent: QModelIndex, first: int, last: int) [signal]

columnsMoved

columnsMoved(self, parent: QModelIndex, start: int, end: int, destination: QModelIndex, column: int) [signal]

columnsRemoved

columnsRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

connectNotify(self, signal: QMetaMethod)
createIndex(self, row: int, column: int, object: object = 0) → QModelIndex
customEvent(self, a0: QEvent)
data(self, index: QModelIndex, role: int = Qt.DisplayRole) → Any
dataChanged

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

decodeData(self, row: int, column: int, parent: QModelIndex, stream: QDataStream) → bool
deleteLater(self)
destroyed

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

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
dropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
encodeData(self, indexes: Iterable[QModelIndex], stream: QDataStream)
endInsertColumns(self)
endInsertRows(self)
endMoveColumns(self)
endMoveRows(self)
endRemoveColumns(self)
endRemoveRows(self)
endResetModel(self)
event(self, a0: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
fetchMore(self, parent: QModelIndex)
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
flags(index)

Flag columns in UNEDITABLE as uneditable.

See Qt documentation for an explanation of arguments and return value

getStructEidMap()
hasChildren(self, parent: QModelIndex = QModelIndex()) → bool
hasIndex(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → bool
headerData(self, section: int, orientation: Qt.Orientation, role: int = Qt.DisplayRole) → Any
headerDataChanged

headerDataChanged(self, orientation: Qt.Orientation, first: int, last: int) [signal]

index(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → QModelIndex
inherits(self, classname: str) → bool
insertColumn(self, column: int, parent: QModelIndex = QModelIndex()) → bool
insertColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool
insertRow(self, row: int, parent: QModelIndex = QModelIndex()) → bool
insertRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemData(self, index: QModelIndex) → Dict[int, Any]
killTimer(self, id: 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, start: QModelIndex, role: int, value: Any, hits: int = 1, flags: Qt.MatchFlag = Qt.MatchFlags(Qt.MatchStartsWith | Qt.MatchWrap)) → List[QModelIndex]
metaObject(self) → QMetaObject
mimeData(self, indexes: Iterable[QModelIndex]) → QMimeData
mimeTypes(self) → List[str]
modelAboutToBeReset

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

moveColumn(self, sourceParent: QModelIndex, sourceColumn: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveColumns(self, sourceParent: QModelIndex, sourceColumn: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveRow(self, sourceParent: QModelIndex, sourceRow: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveRows(self, sourceParent: QModelIndex, sourceRow: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

parent(self) → QObject
persistentIndexList(self) → List[QModelIndex]
property(self, name: str) → Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) → int
removeColumn(self, column: int, parent: QModelIndex = QModelIndex()) → bool
removeColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool
removeEventFilter(self, a0: QObject)
removeJaguarMarker
removeRow(self, row: int, parent: QModelIndex = QModelIndex()) → bool
removeRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool
reset()
resetInternalData(self)
revert(self)
roleNames(self) → Dict[int, QByteArray]
rowCount(self, parent: QModelIndex = QModelIndex()) → int
rowsAboutToBeInserted

rowsAboutToBeInserted(self, parent: QModelIndex, first: int, last: int) [signal]

rowsAboutToBeMoved

rowsAboutToBeMoved(self, sourceParent: QModelIndex, sourceStart: int, sourceEnd: int, destinationParent: QModelIndex, destinationRow: int) [signal]

rowsAboutToBeRemoved

rowsAboutToBeRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

rowsForEid(eid)

Get all rows that refer to the specified entry ID

Parameters

eid (str) – The entry id

Returns

A list of ROW_CLASS objects

Return type

list

rowsInserted

rowsInserted(self, parent: QModelIndex, first: int, last: int) [signal]

rowsMoved

rowsMoved(self, parent: QModelIndex, start: int, end: int, destination: QModelIndex, row: int) [signal]

rowsRemoved

rowsRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

sender(self) → QObject
senderSignalIndex(self) → int
setData(index, value, role=ItemDataRole.EditRole)

Set data for the specified index and role. Whenever possible, sub- classes should redefine _setData rather than this method.

See Qt documentation for an explanation of arguments and return value.

setHeaderData(self, section: int, orientation: Qt.Orientation, value: Any, role: int = Qt.EditRole) → bool
setItemData(self, index: QModelIndex, roles: Dict[int, Any]) → bool
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) → bool
sibling(self, row: int, column: int, idx: QModelIndex) → QModelIndex
signalsBlocked(self) → bool
sort(self, column: int, order: Qt.SortOrder = Qt.AscendingOrder)
span(self, index: QModelIndex) → QSize
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
submit(self) → bool
supportedDragActions(self) → Qt.DropAction
supportedDropActions(self) → Qt.DropAction
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
updateEntryTitles(eids_to_titles)

Update the entry titles in case they have changed in the project table

Parameters

eids_to_titles (dict) – A dictionary of {entry id: title}

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.AtomSelectionDelegate(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets_pka.AtomSelectionDelegate

A delegate for selecting atoms for the charge constraint.

Note

We currently don’t allow the user to type in atom names. If the user doesn’t click on an atom in the workspace, then we have no way to determine which entry the constraint refers to. Invalid atoms names (i.e. those not in the form <element><index>) would also cause issues for the weights pop- up. Additionally, we’d have to add atom name validation to the model in order to color cells with errors and to give a tool tip explaining the problem, as is done for pKa atoms. We’d also have to implement validate() for the sub-tab. It would be possible to solve these issues, but for now we simply require that the user select atoms from the workspace.

Variables

  • addJaguarMarker (PyQt5.QtCore.pyqtSignal) –

    A signal emitted when a workspace marker should be added. Emitted with:

    • The list of atoms to add the marker for (list)

    • The index that the atom is being marked for. (Used to determine whether the marker should be highlighted or not.) (QtCore.QModelIndex)

  • removeJaguarMarker (PyQt5.QtCore.pyqtSignal) –

    A signal emitted when a workspace marker should be removed. Emitted with:

    • The list of atoms to remove the marker for (list)

MAESTRO_STATUS_MESSAGE = 'Pick an atom to be included in the charge constraint'
TOOL_TIP_INSTRUCTIONS = 'Click an atoms in the workspace to\nset them as a charge constraint atom.\nClick again to remove.'
TOOL_TIP_WRONG_EID = 'The atom you selected is not\npart of this structure.'
DEFAULT_DATA = {}
addJaguarMarker
removeJaguarMarker
__init__(parent)
clearRowIfEmpty(editor, hint=None)

When the editor closes, erase a row if it does not contain any atom names. Without any atom names, the row is meaningless. By clearing the rows immediately, we avoid the need to later warn the user about them.

Parameters

  • editor (PyQt5.QtWidgets.QLineEdit) – The recently-closed editor

  • hint – Ignored, but present for compatibility with the Qt signal

createEditor(parent, option, index)

Create an editor as in the super-class, but mark it as read-only. See the :note in the class documentation for an explanation of why.

See Qt documentation for an explanation of arguments and return values

setModelData(editor, model, index)

Before setting the model data, clear any workspace markers we have created and restore the markers to the model values. This avoids having the model trying to clear a marker that no longer exists, which would raise an exception.

See parent class and PyQt documentation for an explanation of arguments.

EditNextItem = 1
EditPreviousItem = 2
class EndEditHint(value)

Bases: enum.Enum

An enumeration.

NoHint = 0
EditNextItem = 1
EditPreviousItem = 2
SubmitModelCache = 3
RevertModelCache = 4
FONT = <PyQt6.QtGui.QFont object>
FOREGROUND = <PyQt6.QtGui.QBrush object>
MAESTRO_BANNER_ADD_H = 'Pick atoms to add a proton to'
MAESTRO_BANNER_REMOVE_H = 'Pick protons to be removed'
NoHint = 0
RevertModelCache = 4
SubmitModelCache = 3
blockSignals(self, b: bool) → bool
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
closeEditor

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

commitData

commitData(self, editor: QWidget) [signal]

commitDataToSelected
connectNotify(self, signal: QMetaMethod)
customEvent(self, a0: QEvent)
deleteLater(self)
destroyEditor(self, editor: QWidget, index: QModelIndex)
destroyed

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

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
displayText(self, value: Any, locale: QLocale) → str
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
editorEvent(self, event: QEvent, model: QAbstractItemModel, option: QStyleOptionViewItem, index: QModelIndex) → bool
event(self, a0: QEvent) → bool
eventFilter(editor, event)

Make sure that the editor doesn’t close when the user clicks on another window since that will prevent the user from being able to click on an atom.

Parameters

  • editor (PyQt5.QtWidgets.QWidget) – The pKa atom line edit

  • event – A Qt event

  • event – PyQt5.QtCore.QEvent

Note

We don’t need to worry about the case where the user clicks on a different widget in the pKa panel after selecting an atom. Since the editor was the last widget with focus in the pKa panel, it will receive another FocusOut event when the other widget receives focus, and that FocusOut event will cause the editor to close.

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
helpEvent(self, event: QHelpEvent, view: QAbstractItemView, option: QStyleOptionViewItem, index: QModelIndex) → bool
inherits(self, classname: str) → bool
initStyleOption(self, option: QStyleOptionViewItem, index: QModelIndex)
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemEditorFactory(self) → QItemEditorFactory
killTimer(self, id: int)
metaObject(self) → QMetaObject
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

paint(painter, option, index)

If the DisplayRole data for index is empty, paint the default message instead.

See Qt documentation for an explanation of arguments.

parent(self) → QObject
pickingMessage(index)

Get the message to display in the WS banner when picking

Parameters

index (QtCore.QModelIndex) – the index for the active table cell

Return type

str or None

Returns

The message to display, or None if index is not from a picking column

property(self, name: str) → Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) → int
removeEventFilter(self, a0: QObject)
sender(self) → QObject
senderSignalIndex(self) → int
setEditorData(self, editor: QWidget, index: QModelIndex)
setItemEditorFactory(self, factory: QItemEditorFactory)
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) → bool
set_pka_marker
signalsBlocked(self) → bool
sizeHint(self, option: QStyleOptionViewItem, index: QModelIndex) → QSize
sizeHintChanged

sizeHintChanged(self, a0: QModelIndex) [signal]

startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
updateEditorGeometry(self, editor: QWidget, option: QStyleOptionViewItem, index: QModelIndex)
validateAtom(index, model, atom)

Verify that the picked atom is valid

Parameters
Return type

bool

Returns

Whether the atom is valid for the cell at the given index

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.charge_constraints_widgets.ChargeSelectorDelegate(parent)

Bases: schrodinger.ui.qt.pop_up_widgets.PopUpDelegate

A delegate for selecting charge constraint atom weights.

__init__(parent)
Parameters

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

  • pop_up_class (type) – The class of the pop up widget. Should be a subclass of PopUp.

  • enable_accept_multi (bool) – Whether committing data to all selected cells at once is enabled. If True, commitDataToSelected will be emitted when the LineEditWithPopUp emits popUpClosing with ACCEPT_MULTI. If False, commitData will be emitted instead.

setEditorData(self, editor: QWidget, index: QModelIndex)
setModelData(self, editor: QWidget, model: QAbstractItemModel, index: QModelIndex)
EditNextItem = 1
EditPreviousItem = 2
class EndEditHint(value)

Bases: enum.Enum

An enumeration.

NoHint = 0
EditNextItem = 1
EditPreviousItem = 2
SubmitModelCache = 3
RevertModelCache = 4
NoHint = 0
RevertModelCache = 4
SubmitModelCache = 3
blockSignals(self, b: bool) → bool
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
closeEditor

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

commitData

commitData(self, editor: QWidget) [signal]

commitDataToSelected
connectNotify(self, signal: QMetaMethod)
createEditor(parent, option, index)

Create the editor and connect the popUpClosing signal. If a subclass needs to modify editor instantiation, _createEditor should be reimplemented instead of this function to ensure that the popUpClosing signal is connected properly.

See Qt documentation for an explanation of the arguments and return value.

customEvent(self, a0: QEvent)
deleteLater(self)
destroyEditor(self, editor: QWidget, index: QModelIndex)
destroyed

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

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
displayText(self, value: Any, locale: QLocale) → str
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
editorEvent(self, event: QEvent, model: QAbstractItemModel, option: QStyleOptionViewItem, index: QModelIndex) → bool
event(self, a0: QEvent) → bool
eventFilter(editor, event)

Ignore the editor losing focus, since focus may be switching to one of the pop up widgets. If the editor including the popup loses focus, popUpClosed will be called.

See Qt documentation for an explanation of the arguments and return value.

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
helpEvent(self, event: QHelpEvent, view: QAbstractItemView, option: QStyleOptionViewItem, index: QModelIndex) → bool
inherits(self, classname: str) → bool
initStyleOption(self, option: QStyleOptionViewItem, index: QModelIndex)
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemEditorFactory(self) → QItemEditorFactory
killTimer(self, id: int)
metaObject(self) → QMetaObject
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

paint(self, painter: QPainter, option: QStyleOptionViewItem, index: QModelIndex)
parent(self) → QObject
popUpClosed(editor, accept)

Respond to the editor closing by either rejecting or accepting the data. If enable_accept_multi is True, the data may also be committed to all selected rows.

Parameters

  • editor (LineEditWithPopUp) – The editor that was just closed

  • accept (int) – The signal that was emitted by the editor when it closed

property(self, name: str) → Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) → int
removeEventFilter(self, a0: QObject)
sender(self) → QObject
senderSignalIndex(self) → int
setItemEditorFactory(self, factory: QItemEditorFactory)
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) → bool
signalsBlocked(self) → bool
sizeHint(self, option: QStyleOptionViewItem, index: QModelIndex) → QSize
sizeHintChanged

sizeHintChanged(self, a0: QModelIndex) [signal]

startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
updateEditorGeometry(self, editor: QWidget, option: QStyleOptionViewItem, index: QModelIndex)