schrodinger.application.jaguar.gui.tabs.scan_tab module

class schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinateColumns

Bases: object

Constants for the full (i.e. hidden as well) table columns

NAMES = ('Atom Indices', 'Coordinate', 'Type', 'Steps', 'Fixed Value', 'Current Value', 'Starting Value', 'Final Value', 'Increment')

NUM_COLS = 9

INDICES = 0

COORD_NAME = 1

COORD_TYPE = 2

STEPS = 3

FIXED_VALUE = 4

CURRENT_VAL = 5

START_VAL = 6

FINAL_VAL = 7

INCREMENT = 8

class schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinatesProxyModel(parent)

Bases: PyQt6.QtCore.QSortFilterProxyModel

A proxy model that allows to hide columns.

COLUMN = <schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinateColumns object>

VISIBLE_COLUMNS = (1, 2, 3)

__init__(parent)

filterAcceptsColumn(column, index)

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

Parameters

• column (int) – the column index

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

class CheckIndexOption(value)

Bases: enum.Flag

An enumeration.

NoOption = 0

IndexIsValid = 1

DoNotUseParent = 2

ParentIsInvalid = 4

HorizontalSortHint = 2

class LayoutChangeHint(value)

Bases: enum.Enum

An enumeration.

NoLayoutChangeHint = 0

VerticalSortHint = 1

HorizontalSortHint = 2

NoLayoutChangeHint = 0

VerticalSortHint = 1

autoAcceptChildRows(self) → bool

autoAcceptChildRowsChanged

autoAcceptChildRowsChanged(self, autoAcceptChildRows: bool) [signal]

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]

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]

dynamicSortFilter(self) → bool

dynamicSortFilterChanged

dynamicSortFilterChanged(self, dynamicSortFilter: bool) [signal]

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)

filterAcceptsRow(self, source_row: int, source_parent: QModelIndex) → bool

filterCaseSensitivity(self) → Qt.CaseSensitivity

filterCaseSensitivityChanged

filterCaseSensitivityChanged(self, filterCaseSensitivity: Qt.CaseSensitivity) [signal]

filterKeyColumn(self) → int

filterRegularExpression(self) → QRegularExpression

filterRole(self) → int

filterRoleChanged

filterRoleChanged(self, filterRole: int) [signal]

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(self, index: QModelIndex) → Qt.ItemFlag

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)

invalidate(self)

invalidateColumnsFilter(self)

invalidateFilter(self)

invalidateRowsFilter(self)

isRecursiveFilteringEnabled(self) → bool

isSignalConnected(self, signal: QMetaMethod) → bool

isSortLocaleAware(self) → 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]

lessThan(self, left: QModelIndex, right: QModelIndex) → bool

mapFromSource(self, sourceIndex: QModelIndex) → QModelIndex

mapSelectionFromSource(self, sourceSelection: QItemSelection) → QItemSelection

mapSelectionToSource(self, proxySelection: QItemSelection) → QItemSelection

mapToSource(self, proxyIndex: QModelIndex) → QModelIndex

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, child: QModelIndex) → QModelIndex

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

recursiveFilteringEnabledChanged

recursiveFilteringEnabledChanged(self, recursiveFilteringEnabled: bool) [signal]

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

removeColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool

removeEventFilter(self, a0: QObject)

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

removeRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool

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]

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

setAutoAcceptChildRows(self, accept: bool)

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

setDynamicSortFilter(self, enable: bool)

setFilterCaseSensitivity(self, cs: Qt.CaseSensitivity)

setFilterFixedString(self, pattern: str)

setFilterKeyColumn(self, column: int)

setFilterRegularExpression(self, regularExpression: QRegularExpression)

setFilterRegularExpression(self, pattern: str) → None

setFilterRole(self, role: int)

setFilterWildcard(self, pattern: str)

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

setRecursiveFilteringEnabled(self, recursive: bool)

setSortCaseSensitivity(self, cs: Qt.CaseSensitivity)

setSortLocaleAware(self, on: bool)

setSortRole(self, role: int)

setSourceModel(self, sourceModel: QAbstractItemModel)

sibling(self, row: int, column: int, idx: QModelIndex) → QModelIndex

signalsBlocked(self) → bool

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

sortCaseSensitivity(self) → Qt.CaseSensitivity

sortCaseSensitivityChanged

sortCaseSensitivityChanged(self, sortCaseSensitivity: Qt.CaseSensitivity) [signal]

sortColumn(self) → int

sortLocaleAwareChanged

sortLocaleAwareChanged(self, sortLocaleAware: bool) [signal]

sortOrder(self) → Qt.SortOrder

sortRole(self) → int

sortRoleChanged

sortRoleChanged(self, sortRole: int) [signal]

sourceModel(self) → QAbstractItemModel

sourceModelChanged

sourceModelChanged(self) [signal]

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

class schrodinger.application.jaguar.gui.tabs.scan_tab.RelaxedScanCoordinatesProxyModel(parent)

Bases: schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinatesProxyModel

A proxy model that allows to hide columns in Relaxed Coordinate Scan tab.

COLUMN = <schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinateColumns object>

VISIBLE_COLUMNS = (1, 2, 3, 4)

class CheckIndexOption(value)

Bases: enum.Flag

An enumeration.

NoOption = 0

IndexIsValid = 1

DoNotUseParent = 2

ParentIsInvalid = 4

HorizontalSortHint = 2

class LayoutChangeHint(value)

Bases: enum.Enum

An enumeration.

NoLayoutChangeHint = 0

VerticalSortHint = 1

HorizontalSortHint = 2

NoLayoutChangeHint = 0

VerticalSortHint = 1

__init__(parent)

autoAcceptChildRows(self) → bool

autoAcceptChildRowsChanged

autoAcceptChildRowsChanged(self, autoAcceptChildRows: bool) [signal]

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]

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]

dynamicSortFilter(self) → bool

dynamicSortFilterChanged

dynamicSortFilterChanged(self, dynamicSortFilter: bool) [signal]

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)

filterAcceptsColumn(column, index)

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

Parameters

• column (int) – the column index

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

filterAcceptsRow(self, source_row: int, source_parent: QModelIndex) → bool

filterCaseSensitivity(self) → Qt.CaseSensitivity

filterCaseSensitivityChanged

filterCaseSensitivityChanged(self, filterCaseSensitivity: Qt.CaseSensitivity) [signal]

filterKeyColumn(self) → int

filterRegularExpression(self) → QRegularExpression

filterRole(self) → int

filterRoleChanged

filterRoleChanged(self, filterRole: int) [signal]

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(self, index: QModelIndex) → Qt.ItemFlag

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)

invalidate(self)

invalidateColumnsFilter(self)

invalidateFilter(self)

invalidateRowsFilter(self)

isRecursiveFilteringEnabled(self) → bool

isSignalConnected(self, signal: QMetaMethod) → bool

isSortLocaleAware(self) → 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]

lessThan(self, left: QModelIndex, right: QModelIndex) → bool

mapFromSource(self, sourceIndex: QModelIndex) → QModelIndex

mapSelectionFromSource(self, sourceSelection: QItemSelection) → QItemSelection

mapSelectionToSource(self, proxySelection: QItemSelection) → QItemSelection

mapToSource(self, proxyIndex: QModelIndex) → QModelIndex

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, child: QModelIndex) → QModelIndex

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

recursiveFilteringEnabledChanged

recursiveFilteringEnabledChanged(self, recursiveFilteringEnabled: bool) [signal]

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

removeColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool

removeEventFilter(self, a0: QObject)

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

removeRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool

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]

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

setAutoAcceptChildRows(self, accept: bool)

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

setDynamicSortFilter(self, enable: bool)

setFilterCaseSensitivity(self, cs: Qt.CaseSensitivity)

setFilterFixedString(self, pattern: str)

setFilterKeyColumn(self, column: int)

setFilterRegularExpression(self, regularExpression: QRegularExpression)

setFilterRegularExpression(self, pattern: str) → None

setFilterRole(self, role: int)

setFilterWildcard(self, pattern: str)

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

setRecursiveFilteringEnabled(self, recursive: bool)

setSortCaseSensitivity(self, cs: Qt.CaseSensitivity)

setSortLocaleAware(self, on: bool)

setSortRole(self, role: int)

setSourceModel(self, sourceModel: QAbstractItemModel)

sibling(self, row: int, column: int, idx: QModelIndex) → QModelIndex

signalsBlocked(self) → bool

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

sortCaseSensitivity(self) → Qt.CaseSensitivity

sortCaseSensitivityChanged

sortCaseSensitivityChanged(self, sortCaseSensitivity: Qt.CaseSensitivity) [signal]

sortColumn(self) → int

sortLocaleAwareChanged

sortLocaleAwareChanged(self, sortLocaleAware: bool) [signal]

sortOrder(self) → Qt.SortOrder

sortRole(self) → int

sortRoleChanged

sortRoleChanged(self, sortRole: int) [signal]

sourceModel(self) → QAbstractItemModel

sourceModelChanged

sourceModelChanged(self) [signal]

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

class schrodinger.application.jaguar.gui.tabs.scan_tab.ScanTab(parent, input_selector=None)

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

NAME = 'Scan'

HELP_TOPIC = 'JAGUAR_TOPIC_SCAN_FOLDER'

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.scan_tab_ui' from '/scr/buildbot/savedbuilds/2023-4/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/scan_tab_ui.py'>,)

COLUMN = <schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinateColumns object>

PROXY_MODEL_CLASS

alias of schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinatesProxyModel

MAX_ROW_COUNT = 5

ALLOW_SCAN_CONSTRAINT = False

setup()

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

getMmJagKeywords()

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

Returns

mmjag keywords dictionary

Return type

dict

loadSettings(jag_input)

Restore scan coordinates settings from Jaguar handle.

Parameters

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

saveSettings(jag_input, eid=None)

Save scan coordinate settings in jaguar handle.

See parent class for argumnet documentation

updateMapperWidgets(selected, deselected)

This slot is called when selection in coordinates table is changed.

Parameters

• selected (QtCore.QItemSelection) – selected indices

• deselected (QtCore.QItemSelection) – deselected indices

enableSelectedCoordinates(enable)

This function is called to enable/disable widgets in ‘selected coordinate’ box. When enable argument is False we also clear text in all widgets.

Parameters

enable (bool) – True/False to enable/disable widgets

deleteCurrentRow()

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

deleteAllRows()

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

addCoordinate(st, atoms, coordinate_type, start_value=None, final_value=None, increment=None, const_type=4)

Add new coordinate row.

Parameters

• st (schrodinger.structure.Structure) – structure

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

• start_value (float) – starting coordinate value

• final_value (float) – final coordinate value

• increment (float) – increment value

updateTotalStructures()

Calculate total number of structures to be calculated and update the label.

pickCompleted(atoms)

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

Parameters

atoms (list) – list of atom indices

DrawChildren = 2

DrawWindowBackground = 1

IgnoreMask = 4

class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDepth = 6

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDpiX = 7

PdmDpiY = 8

PdmHeight = 2

PdmHeightMM = 4

PdmNumColors = 5

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmWidth = 1

PdmWidthMM = 3

class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

__init__(parent, input_selector=None)

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

Parameters

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

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

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, a0: QActionEvent)

actions(self) → List[QAction]

activate()

This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.

activateWindow(self)

addAction(self, action: QAction)

addActions(self, actions: Iterable[QAction])

adjustSize(self)

allCoordinatesDeleted

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, b: bool) → bool

changeEvent(self, a0: QEvent)

childAt(self, p: QPoint) → QWidget

childAt(self, ax: int, ay: int) → QWidget

childEvent(self, a0: QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

close(self) → bool

closeEvent(self, a0: QCloseEvent)

colorCount(self) → int

connectNotify(self, signal: QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, a0: QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

coordinateAdded

coordinateDeleted

coordinateDeselected

coordinateSelected

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

createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) → QWidget

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)

deactivate()

This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.

deleteLater(self)

depth(self) → int

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

destroyed

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

devType(self) → int

devicePixelRatio(self) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(a0: QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, signal: QMetaMethod)

dragEnterEvent(self, a0: QDragEnterEvent)

dragLeaveEvent(self, a0: QDragLeaveEvent)

dragMoveEvent(self, a0: QDragMoveEvent)

dropEvent(self, a0: QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → PyQt6.sip.voidptr

ensurePolished(self)

enterEvent(self, event: QEnterEvent)

error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, a0: QEvent) → bool

eventFilter(self, a0: QObject, a1: QEvent) → bool

find(a0: PyQt6.sip.voidptr) → QWidget

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

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

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

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

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

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

focusInEvent(self, a0: QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, next: bool) → bool

focusOutEvent(self, a0: QFocusEvent)

focusPolicy(self) → Qt.FocusPolicy

focusPreviousChild(self) → bool

focusProxy(self) → QWidget

focusWidget(self) → QWidget

font(self) → QFont

fontInfo(self) → QFontInfo

fontMetrics(self) → QFontMetrics

foregroundRole(self) → QPalette.ColorRole

frameGeometry(self) → QRect

frameSize(self) → QSize

geometry(self) → QRect

getDefaultKeywords()

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

getMarkerAtoms()

Return a list of atoms that should be marked in the maestro workspace. Returns a list of unique atoms because marker can not be created more than one time on same atom.

Return type

list

getSelectedRowAtoms()

The function returns selected row atoms.

Returns

A list of atom indices

Return type

list

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) → None

grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int

graphicsEffect(self) → QGraphicsEffect

graphicsProxyWidget(self) → QGraphicsProxyWidget

hasFocus(self) → bool

hasHeightForWidth(self) → bool

hasMouseTracking(self) → bool

hasTabletTracking(self) → bool

height(self) → int

heightForWidth(self, a0: int) → int

heightMM(self) → int

hide(self)

hideEvent(self, a0: QHideEvent)

inherits(self, classname: str) → bool

initPainter(self, painter: QPainter)

inputMethodEvent(self, a0: QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, a0: Qt.InputMethodQuery) → Any

insertAction(self, before: QAction, action: QAction)

insertActions(self, before: QAction, actions: Iterable[QAction])

installEventFilter(self, a0: QObject)

isActiveWindow(self) → bool

isAncestorOf(self, child: QWidget) → bool

isEnabled(self) → bool

isEnabledTo(self, a0: QWidget) → bool

isFullScreen(self) → bool

isHidden(self) → bool

isLeftToRight(self) → bool

isMaximized(self) → bool

isMinimized(self) → bool

isModal(self) → bool

isRightToLeft(self) → bool

isSignalConnected(self, signal: QMetaMethod) → bool

isVisible(self) → bool

isVisibleTo(self, a0: QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, a0: QKeyEvent)

keyReleaseEvent(self, a0: QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, id: int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, a0: QEvent)

loadPerAtomSettings(jag_input, eid=None, title=None)

Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.

Parameters

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

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

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

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, a0: QWidget, a1: QPoint) → QPoint

mapFrom(self, a0: QWidget, a1: QPointF) → QPointF

mapFromGlobal(self, a0: QPoint) → QPoint

mapFromGlobal(self, a0: QPointF) → QPointF

mapFromParent(self, a0: QPoint) → QPoint

mapFromParent(self, a0: QPointF) → QPointF

mapTo(self, a0: QWidget, a1: QPoint) → QPoint

mapTo(self, a0: QWidget, a1: QPointF) → QPointF

mapToGlobal(self, a0: QPoint) → QPoint

mapToGlobal(self, a0: QPointF) → QPointF

mapToParent(self, a0: QPoint) → QPoint

mapToParent(self, a0: QPointF) → QPointF

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

metric(self, a0: QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

mouseDoubleClickEvent(self, a0: QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, a0: QMouseEvent)

mousePressEvent(self, a0: QMouseEvent)

mouseReleaseEvent(self, a0: QMouseEvent)

move(self, a0: QPoint)

move(self, ax: int, ay: int) → None

moveEvent(self, a0: QMoveEvent)

moveToThread(self, thread: QThread)

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

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, objectName: str) [signal]

overrideWindowFlags(self, type: Qt.WindowType)

overrideWindowState(self, state: Qt.WindowState)

paintEngine(self) → QPaintEngine

paintEvent(self, a0: QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

physicalDpiX(self) → int

physicalDpiY(self) → int

pos(self) → QPoint

previousInFocusChain(self) → QWidget

property(self, name: str) → Any

pyqtConfigure(...)

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

raise_(self)

receivers(self, signal: PYQT_SIGNAL) → int

rect(self) → QRect

refreshMarkers

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, id: int)

removeAction(self, action: QAction)

removeCoordinate(atoms, coordinate_type)

Remove atoms from model class.

Parameters

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

removeEventFilter(self, a0: QObject)

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

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

repaint(self)

repaint(self, x: int, y: int, w: int, h: int) → None

repaint(self, a0: QRect) → None

repaint(self, a0: QRegion) → None

reset()

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.

resize(self, a0: QSize)

resize(self, w: int, h: int) → None

resizeEvent(self, a0: QResizeEvent)

restoreGeometry(self, geometry: QByteArray) → bool

saveGeometry(self) → QByteArray

screen(self) → QScreen

scroll(self, dx: int, dy: int)

scroll(self, dx: int, dy: int, a2: QRect) → None

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, on: bool)

setAcceptableContraintEids(eids, picking_err)

Set the constraint picking restrictions

Parameters

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

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

setAccessibleDescription(self, description: str)

setAccessibleName(self, name: str)

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

setAutoFillBackground(self, enabled: bool)

setBackgroundRole(self, a0: QPalette.ColorRole)

setBaseSize(self, basew: int, baseh: int)

setBaseSize(self, s: QSize) → None

setContentsMargins(self, left: int, top: int, right: int, bottom: int)

setContentsMargins(self, margins: QMargins) → None

setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)

setCursor(self, a0: Union[QCursor, Qt.CursorShape])

setDisabled(self, a0: bool)

setEnabled(self, a0: bool)

setFixedHeight(self, h: int)

setFixedSize(self, a0: QSize)

setFixedSize(self, w: int, h: int) → None

setFixedWidth(self, w: int)

setFocus(self)

setFocus(self, reason: Qt.FocusReason) → None

setFocusPolicy(self, policy: Qt.FocusPolicy)

setFocusProxy(self, a0: QWidget)

setFont(self, a0: QFont)

setForegroundRole(self, a0: QPalette.ColorRole)

setGeometry(self, a0: QRect)

setGeometry(self, ax: int, ay: int, aw: int, ah: int) → None

setGraphicsEffect(self, effect: QGraphicsEffect)

setHidden(self, hidden: bool)

setInputMethodHints(self, hints: Qt.InputMethodHint)

setLayout(self, a0: QLayout)

setLayoutDirection(self, direction: Qt.LayoutDirection)

setLocale(self, locale: QLocale)

setMask(self, a0: QBitmap)

setMask(self, a0: QRegion) → None

setMaximumHeight(self, maxh: int)

setMaximumSize(self, maxw: int, maxh: int)

setMaximumSize(self, s: QSize) → None

setMaximumWidth(self, maxw: int)

setMinimumHeight(self, minh: int)

setMinimumSize(self, minw: int, minh: int)

setMinimumSize(self, s: QSize) → None

setMinimumWidth(self, minw: int)

setMouseTracking(self, enable: bool)

setObjectName(self, name: str)

setPalette(self, a0: QPalette)

setParent(self, parent: QWidget)

setParent(self, parent: QWidget, f: Qt.WindowType) → None

setProperty(self, name: str, value: Any) → bool

setScreen(self, a0: QScreen)

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

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

setSizeIncrement(self, w: int, h: int)

setSizeIncrement(self, s: QSize) → None

setSizePolicy(self, a0: QSizePolicy)

setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) → None

setStatusTip(self, a0: str)

setStyle(self, a0: QStyle)

setStyleSheet(self, styleSheet: str)

setTabOrder(a0: QWidget, a1: QWidget)

setTabletTracking(self, enable: bool)

setToolTip(self, a0: str)

setToolTipDuration(self, msec: int)

setUpdatesEnabled(self, enable: bool)

setVisible(self, visible: bool)

setWhatsThis(self, a0: str)

setWindowFilePath(self, filePath: str)

setWindowFlag(self, a0: Qt.WindowType, on: bool = True)

setWindowFlags(self, type: Qt.WindowType)

setWindowIcon(self, icon: QIcon)

setWindowIconText(self, a0: str)

setWindowModality(self, windowModality: Qt.WindowModality)

setWindowModified(self, a0: bool)

setWindowOpacity(self, level: float)

setWindowRole(self, a0: str)

setWindowState(self, state: Qt.WindowState)

setWindowTitle(self, a0: str)

sharedPainter(self) → QPainter

show(self)

showEvent(self, a0: QShowEvent)

showFullScreen(self)

showMaximized(self)

showMinimized(self)

showNormal(self)

signalsBlocked(self) → bool

size(self) → QSize

sizeHint(self) → QSize

sizeIncrement(self) → QSize

sizePolicy(self) → QSizePolicy

stackUnder(self, a0: QWidget)

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

staticMetaObject = <PyQt6.QtCore.QMetaObject object>

statusTip(self) → str

stopPicking()

Stop constraint picking

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, a0: QTabletEvent)

testAttribute(self, attribute: Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, a0: QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str

underMouse(self) → bool

ungrabGesture(self, type: Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, a0: QRect) → None

update(self, a0: QRegion) → None

update(self, ax: int, ay: int, aw: int, ah: int) → None

updateGeometry(self)

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

updatesEnabled(self) → bool

validate()

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns

If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.

Return type

str or NoneType

visibleRegion(self) → QRegion

warning(msg)

Display a warning dialog with the specified message

Parameters

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

whatsThis(self) → str

wheelEvent(self, a0: QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.tabs.scan_tab.ScanTabNextGeom(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.scan_tab.ScanTab

A scan tab that allows the user to configure how the determine the next initial geometry

COLUMN = <schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinateColumns object>

PROXY_MODEL_CLASS

alias of schrodinger.application.jaguar.gui.tabs.scan_tab.RelaxedScanCoordinatesProxyModel

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.scan_tab_ui' from '/scr/buildbot/savedbuilds/2023-4/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/scan_tab_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.scan_tab_nextgeom_ui' from '/scr/buildbot/savedbuilds/2023-4/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/scan_tab_nextgeom_ui.py'>)

class NextGeomFrom(value)

Bases: enum.Enum

An enumeration.

Init = 1

Prev = 2

ALLOW_SCAN_CONSTRAINT = True

setup()

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

reset()

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.

nextGeom()

Return the setting for the next initial geometry

Returns

The next initial geometry settings

Return type

NextGeomFrom

DrawChildren = 2

DrawWindowBackground = 1

HELP_TOPIC = 'JAGUAR_TOPIC_SCAN_FOLDER'

IgnoreMask = 4

MAX_ROW_COUNT = 5

NAME = 'Scan'

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

__init__(parent, input_selector=None)

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

Parameters

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

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

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, a0: QActionEvent)

actions(self) → List[QAction]

activate()

This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.

activateWindow(self)

addAction(self, action: QAction)

addActions(self, actions: Iterable[QAction])

addCoordinate(st, atoms, coordinate_type, start_value=None, final_value=None, increment=None, const_type=4)

Add new coordinate row.

Parameters

• st (schrodinger.structure.Structure) – structure

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

• start_value (float) – starting coordinate value

• final_value (float) – final coordinate value

• increment (float) – increment value

adjustSize(self)

allCoordinatesDeleted

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, b: bool) → bool

changeEvent(self, a0: QEvent)

childAt(self, p: QPoint) → QWidget

childAt(self, ax: int, ay: int) → QWidget

childEvent(self, a0: QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

close(self) → bool

closeEvent(self, a0: QCloseEvent)

colorCount(self) → int

connectNotify(self, signal: QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, a0: QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

coordinateAdded

coordinateDeleted

coordinateDeselected

coordinateSelected

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

createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) → QWidget

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)

deactivate()

This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.

deleteAllRows()

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

deleteCurrentRow()

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

deleteLater(self)

depth(self) → int

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

destroyed

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

devType(self) → int

devicePixelRatio(self) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(a0: QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, signal: QMetaMethod)

dragEnterEvent(self, a0: QDragEnterEvent)

dragLeaveEvent(self, a0: QDragLeaveEvent)

dragMoveEvent(self, a0: QDragMoveEvent)

dropEvent(self, a0: QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → PyQt6.sip.voidptr

enableSelectedCoordinates(enable)

This function is called to enable/disable widgets in ‘selected coordinate’ box. When enable argument is False we also clear text in all widgets.

Parameters

enable (bool) – True/False to enable/disable widgets

ensurePolished(self)

enterEvent(self, event: QEnterEvent)

error(msg)

Display an error dialog with the specified message

Parameters

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

event(self, a0: QEvent) → bool

eventFilter(self, a0: QObject, a1: QEvent) → bool

find(a0: PyQt6.sip.voidptr) → QWidget

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

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

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

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

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

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

focusInEvent(self, a0: QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, next: bool) → bool

focusOutEvent(self, a0: QFocusEvent)

focusPolicy(self) → Qt.FocusPolicy

focusPreviousChild(self) → bool

focusProxy(self) → QWidget

focusWidget(self) → QWidget

font(self) → QFont

fontInfo(self) → QFontInfo

fontMetrics(self) → QFontMetrics

foregroundRole(self) → QPalette.ColorRole

frameGeometry(self) → QRect

frameSize(self) → QSize

geometry(self) → QRect

getDefaultKeywords()

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

getMarkerAtoms()

Return a list of atoms that should be marked in the maestro workspace. Returns a list of unique atoms because marker can not be created more than one time on same atom.

Return type

list

getMmJagKeywords()

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

Returns

mmjag keywords dictionary

Return type

dict

getSelectedRowAtoms()

The function returns selected row atoms.

Returns

A list of atom indices

Return type

list

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) → None

grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int

graphicsEffect(self) → QGraphicsEffect

graphicsProxyWidget(self) → QGraphicsProxyWidget

hasFocus(self) → bool

hasHeightForWidth(self) → bool

hasMouseTracking(self) → bool

hasTabletTracking(self) → bool

height(self) → int

heightForWidth(self, a0: int) → int

heightMM(self) → int

hide(self)

hideEvent(self, a0: QHideEvent)

inherits(self, classname: str) → bool

initPainter(self, painter: QPainter)

inputMethodEvent(self, a0: QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, a0: Qt.InputMethodQuery) → Any

insertAction(self, before: QAction, action: QAction)

insertActions(self, before: QAction, actions: Iterable[QAction])

installEventFilter(self, a0: QObject)

isActiveWindow(self) → bool

isAncestorOf(self, child: QWidget) → bool

isEnabled(self) → bool

isEnabledTo(self, a0: QWidget) → bool

isFullScreen(self) → bool

isHidden(self) → bool

isLeftToRight(self) → bool

isMaximized(self) → bool

isMinimized(self) → bool

isModal(self) → bool

isRightToLeft(self) → bool

isSignalConnected(self, signal: QMetaMethod) → bool

isVisible(self) → bool

isVisibleTo(self, a0: QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, a0: QKeyEvent)

keyReleaseEvent(self, a0: QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, id: int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, a0: QEvent)

loadPerAtomSettings(jag_input, eid=None, title=None)

Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.

Parameters

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

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

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

loadSettings(jag_input)

Restore scan coordinates settings from Jaguar handle.

Parameters

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

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, a0: QWidget, a1: QPoint) → QPoint

mapFrom(self, a0: QWidget, a1: QPointF) → QPointF

mapFromGlobal(self, a0: QPoint) → QPoint

mapFromGlobal(self, a0: QPointF) → QPointF

mapFromParent(self, a0: QPoint) → QPoint

mapFromParent(self, a0: QPointF) → QPointF

mapTo(self, a0: QWidget, a1: QPoint) → QPoint

mapTo(self, a0: QWidget, a1: QPointF) → QPointF

mapToGlobal(self, a0: QPoint) → QPoint

mapToGlobal(self, a0: QPointF) → QPointF

mapToParent(self, a0: QPoint) → QPoint

mapToParent(self, a0: QPointF) → QPointF

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

metric(self, a0: QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

mouseDoubleClickEvent(self, a0: QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, a0: QMouseEvent)

mousePressEvent(self, a0: QMouseEvent)

mouseReleaseEvent(self, a0: QMouseEvent)

move(self, a0: QPoint)

move(self, ax: int, ay: int) → None

moveEvent(self, a0: QMoveEvent)

moveToThread(self, thread: QThread)

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

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, objectName: str) [signal]

overrideWindowFlags(self, type: Qt.WindowType)

overrideWindowState(self, state: Qt.WindowState)

paintEngine(self) → QPaintEngine

paintEvent(self, a0: QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

physicalDpiX(self) → int

physicalDpiY(self) → int

pickCompleted(atoms)

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

Parameters

atoms (list) – list of atom indices

pos(self) → QPoint

previousInFocusChain(self) → QWidget

property(self, 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

refreshMarkers

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, id: int)

removeAction(self, action: QAction)

removeCoordinate(atoms, coordinate_type)

Remove atoms from model class.

Parameters

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

removeEventFilter(self, a0: QObject)

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

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

repaint(self)

repaint(self, x: int, y: int, w: int, h: int) → None

repaint(self, a0: QRect) → None

repaint(self, a0: QRegion) → None

resize(self, a0: QSize)

resize(self, w: int, h: int) → None

resizeEvent(self, a0: QResizeEvent)

restoreGeometry(self, geometry: QByteArray) → bool

saveGeometry(self) → QByteArray

saveSettings(jag_input, eid=None)

Save scan coordinate settings in jaguar handle.

See parent class for argumnet documentation

screen(self) → QScreen

scroll(self, dx: int, dy: int)

scroll(self, dx: int, dy: int, a2: QRect) → None

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, on: bool)

setAcceptableContraintEids(eids, picking_err)

Set the constraint picking restrictions

Parameters

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

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

setAccessibleDescription(self, description: str)

setAccessibleName(self, name: str)

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

setAutoFillBackground(self, enabled: bool)

setBackgroundRole(self, a0: QPalette.ColorRole)

setBaseSize(self, basew: int, baseh: int)

setBaseSize(self, s: QSize) → None

setContentsMargins(self, left: int, top: int, right: int, bottom: int)

setContentsMargins(self, margins: QMargins) → None

setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)

setCursor(self, a0: Union[QCursor, Qt.CursorShape])

setDisabled(self, a0: bool)

setEnabled(self, a0: bool)

setFixedHeight(self, h: int)

setFixedSize(self, a0: QSize)

setFixedSize(self, w: int, h: int) → None

setFixedWidth(self, w: int)

setFocus(self)

setFocus(self, reason: Qt.FocusReason) → None

setFocusPolicy(self, policy: Qt.FocusPolicy)

setFocusProxy(self, a0: QWidget)

setFont(self, a0: QFont)

setForegroundRole(self, a0: QPalette.ColorRole)

setGeometry(self, a0: QRect)

setGeometry(self, ax: int, ay: int, aw: int, ah: int) → None

setGraphicsEffect(self, effect: QGraphicsEffect)

setHidden(self, hidden: bool)

setInputMethodHints(self, hints: Qt.InputMethodHint)

setLayout(self, a0: QLayout)

setLayoutDirection(self, direction: Qt.LayoutDirection)

setLocale(self, locale: QLocale)

setMask(self, a0: QBitmap)

setMask(self, a0: QRegion) → None

setMaximumHeight(self, maxh: int)

setMaximumSize(self, maxw: int, maxh: int)

setMaximumSize(self, s: QSize) → None

setMaximumWidth(self, maxw: int)

setMinimumHeight(self, minh: int)

setMinimumSize(self, minw: int, minh: int)

setMinimumSize(self, s: QSize) → None

setMinimumWidth(self, minw: int)

setMouseTracking(self, enable: bool)

setObjectName(self, name: str)

setPalette(self, a0: QPalette)

setParent(self, parent: QWidget)

setParent(self, parent: QWidget, f: Qt.WindowType) → None

setProperty(self, name: str, value: Any) → bool

setScreen(self, a0: QScreen)

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

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

setSizeIncrement(self, w: int, h: int)

setSizeIncrement(self, s: QSize) → None

setSizePolicy(self, a0: QSizePolicy)

setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) → None

setStatusTip(self, a0: str)

setStyle(self, a0: QStyle)

setStyleSheet(self, styleSheet: str)

setTabOrder(a0: QWidget, a1: QWidget)

setTabletTracking(self, enable: bool)

setToolTip(self, a0: str)

setToolTipDuration(self, msec: int)

setUpdatesEnabled(self, enable: bool)

setVisible(self, visible: bool)

setWhatsThis(self, a0: str)

setWindowFilePath(self, filePath: str)

setWindowFlag(self, a0: Qt.WindowType, on: bool = True)

setWindowFlags(self, type: Qt.WindowType)

setWindowIcon(self, icon: QIcon)

setWindowIconText(self, a0: str)

setWindowModality(self, windowModality: Qt.WindowModality)

setWindowModified(self, a0: bool)

setWindowOpacity(self, level: float)

setWindowRole(self, a0: str)

setWindowState(self, state: Qt.WindowState)

setWindowTitle(self, a0: str)

sharedPainter(self) → QPainter

show(self)

showEvent(self, a0: QShowEvent)

showFullScreen(self)

showMaximized(self)

showMinimized(self)

showNormal(self)

signalsBlocked(self) → bool

size(self) → QSize

sizeHint(self) → QSize

sizeIncrement(self) → QSize

sizePolicy(self) → QSizePolicy

stackUnder(self, a0: QWidget)

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

staticMetaObject = <PyQt6.QtCore.QMetaObject object>

statusTip(self) → str

stopPicking()

Stop constraint picking

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, a0: QTabletEvent)

testAttribute(self, attribute: Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, a0: QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str

underMouse(self) → bool

ungrabGesture(self, type: Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, a0: QRect) → None

update(self, a0: QRegion) → None

update(self, ax: int, ay: int, aw: int, ah: int) → None

updateGeometry(self)

updateMapperWidgets(selected, deselected)

This slot is called when selection in coordinates table is changed.

Parameters

• selected (QtCore.QItemSelection) – selected indices

• deselected (QtCore.QItemSelection) – deselected indices

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

updateTotalStructures()

Calculate total number of structures to be calculated and update the label.

updatesEnabled(self) → bool

validate()

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns

If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.

Return type

str or NoneType

visibleRegion(self) → QRegion

warning(msg)

Display a warning dialog with the specified message

Parameters

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

whatsThis(self) → str

wheelEvent(self, a0: QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinateData(st, atoms, coordinate_type, start_value=None, final_value=None, increment=None, fixed_value=False)

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

This class stores all data for a single scan coordinate.

Variables

• COORDINATE_FUNCS (dict) – dictionary that maps coordinate type to mmct function uses to calculate coordinate value.

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

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

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

• coordinate_type (int) – coordinate type

• num_steps (int) – number of steps

• current_value (float) – current value of this coordinate

• start_value (float) – starting coordinate value

• final_value (float) – final coordinate value

• increment (float) – increment value

COORDINATE_FUNCS = {0: <built-in function mmct_atom_get_x>, 1: <built-in function mmct_atom_get_y>, 2: <built-in function mmct_atom_get_z>, 4: <built-in function mmct_atom_get_distance>, 5: <built-in function mmct_atom_get_bond_angle>, 6: <built-in function mmct_atom_get_dihedral_angle>}

COORDINATE_DISTANCE_OFFSET = 0.2

COORDINATE_DISTANCE_INCREMENT = 0.1

COORDINATE_ANGLE_OFFSET = 20.0

COORDINATE_ANGLE_INCREMENT = 5.0

__init__(st, atoms, coordinate_type, start_value=None, final_value=None, increment=None, fixed_value=False)

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

Parameters

• st (schrodinger.structure.Structure) – structure

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

• start_value (float) – starting coordinate value

• final_value (float) – final coordinate value

• increment (float) – increment value

• fixed_value (bool) – ‘fixed value’ data

validate()

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

class schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinatesDelegate

Bases: PyQt6.QtWidgets.QItemDelegate

This delegate is used to define how float coordinate values are displayed in a line edit widget. This class is needed for mapping between table view and other widgets as defined via QDataWidgetMapper.

COLUMN = <schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinateColumns object>

setEditorData(editor, index)

This function is used to initialize editor with the relevant data.

Parameters

• editor (QtWidgets.QWidget) – editor

• index (QtCore.QModelIndex) – index of data in source model

setModelData(editor, model, index)

This function is responsible for transferring data from the editors back to the model. So, here we convert text string into float number.

Parameters

• editor (QtWidgets.QWidget) – editor

• model (QtCore.QAbstractItemModel) – data model

• index (QtCore.QModelIndex) – index of data in source model

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

__init__(*args, **kwargs)

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]

connectNotify(self, signal: QMetaMethod)

createEditor(self, parent: QWidget, option: QStyleOptionViewItem, index: QModelIndex) → QWidget

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)

drawBackground(self, painter: QPainter, option: QStyleOptionViewItem, index: QModelIndex)

drawCheck(self, painter: QPainter, option: QStyleOptionViewItem, rect: QRect, state: Qt.CheckState)

drawDecoration(self, painter: QPainter, option: QStyleOptionViewItem, rect: QRect, pixmap: QPixmap)

drawDisplay(self, painter: QPainter, option: QStyleOptionViewItem, rect: QRect, text: str)

drawFocus(self, painter: QPainter, option: QStyleOptionViewItem, rect: QRect)

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(self, object: QObject, event: QEvent) → bool

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]

hasClipping(self) → bool

helpEvent(self, event: QHelpEvent, view: QAbstractItemView, option: QStyleOptionViewItem, index: QModelIndex) → bool

inherits(self, classname: str) → bool

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

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

setClipping(self, clip: bool)

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)

class schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinatesModel(parent=None)

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

A model to store scan tab coordinates data.

COLUMN = <schrodinger.application.jaguar.gui.tabs.scan_tab.ScanCoordinateColumns object>

addCoordinate(st, atoms, coordinate_type, start_value=None, final_value=None, increment=None, fixed_value=True)

Add new coordinate row.

Parameters

• st (schrodinger.structure.Structure) – structure

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

• start_value (float) – starting coordinate value

• final_value (float) – final coordinate value

• increment (float) – increment value

• fixed_value (bool) – whether fixed value or dynamic constraint should be used

Returns

returns True if this is a new coordinate and False otherwise.

Return type

bool

data(index, role=ItemDataRole.DisplayRole)

Retrieve the requested data

Parameters

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

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

Returns

The requested data

setData(index, value, role=ItemDataRole.EditRole)

Modify coordinate values.

Parameters

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

• value – new value

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

class CheckIndexOption(value)

Bases: enum.Flag

An enumeration.

NoOption = 0

IndexIsValid = 1

DoNotUseParent = 2

ParentIsInvalid = 4

HorizontalSortHint = 2

class LayoutChangeHint(value)

Bases: enum.Enum

An enumeration.

NoLayoutChangeHint = 0

VerticalSortHint = 1

HorizontalSortHint = 2

NoLayoutChangeHint = 0

VerticalSortHint = 1

__init__(parent=None)

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

checkNewCoordinate(atoms, coordinate_type)

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

Parameters

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

Returns

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

Return type

bool

childEvent(self, a0: QChildEvent)

children(self) → List[QObject]

clearItemData(self, index: QModelIndex) → bool

columnCount(parent=None)

Return the number of columns in the model

Parameters

parent – Unused, but preset for PyQt compatibility

Returns

The number of columns in the model.

Return type

int

columnsAboutToBeInserted

columnsAboutToBeInserted(self, 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)

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]

findCoordinate(atoms, coordinate_type)

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

Parameters

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

Returns

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

Return type

int or None

flags(index)

See base class for documentation.

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

hasIndex(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → bool

headerData(section, orientation, role)

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

Parameters

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

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

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

headerDataChanged

headerDataChanged(self, 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

removeCoordinate(atoms, coordinate_type)

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

Parameters

• atoms (list) – atom indices

• coordinate_type (int) – coordinate type

Returns

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

Return type

bool

removeEventFilter(self, a0: QObject)

removeRow(row, parent=<PyQt6.QtCore.QModelIndex object>)

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

Parameters

• row (int) – row index

• index (QtCore.QModelIndex) – parent index

Returns

True or False

Return type

bool

removeRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool

reset()

Remove any existing data

resetInternalData(self)

revert(self)

roleNames(self) → Dict[int, QByteArray]

rowCount(parent=None)

Return the number of rows in the model

Parameters

parent – Unused, but preset for PyQt compatibility

Returns

The number of rows in the model.

Return type

int

rowsAboutToBeInserted

rowsAboutToBeInserted(self, 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]

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

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