schrodinger.application.jaguar.gui.input_tab_widgets_hb module¶
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class
schrodinger.application.jaguar.gui.input_tab_widgets_hb.
InputEntriesColumnsHB
¶ Bases:
object
Column constants for the HB input tab entries table.
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HEADERS
= ['ID', 'In', 'Entry Title', 'Charge', 'Spin Mult.']¶
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NUM_COLS
= 5¶
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ID
= 0¶
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INCLUSION
= 1¶
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TITLE
= 2¶
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CHARGE
= 3¶
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SPIN_MULT
= 4¶
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BASIS
= -1¶
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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class
schrodinger.application.jaguar.gui.input_tab_widgets_hb.
InputEntriesModelHB
(parent)¶ Bases:
schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesModel
The data model for the HB input entries table.
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COLUMN
¶ alias of
InputEntriesColumnsHB
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class
CheckIndexOption
¶ Bases:
enum.IntEnum
An enumeration.
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DoNotUseParent
= 2¶
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IndexIsValid
= 1¶
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NoOption
= 0¶
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ParentIsInvalid
= 4¶
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class
CheckIndexOptions
¶ Bases:
sip.simplewrapper
QAbstractItemModel.CheckIndexOptions(Union[QAbstractItemModel.CheckIndexOptions, QAbstractItemModel.CheckIndexOption]) QAbstractItemModel.CheckIndexOptions(QAbstractItemModel.CheckIndexOptions)
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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ERROR_BACKGROUND_BRUSH
= <PyQt5.QtGui.QBrush object>¶
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ERROR_POST
= '</span>'¶
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ERROR_PRE
= "<span style='color:red'>"¶
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HorizontalSortHint
= 2¶
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class
LayoutChangeHint
¶ Bases:
int
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__init__
= <method-wrapper '__init__' of sip.enumtype object at 0x12235e8>¶
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NoLayoutChangeHint
= 0¶
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ROW_CLASS
¶ alias of
schrodinger.application.jaguar.gui.input_tab_widgets.ProjEntry
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VerticalSortHint
= 1¶
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__init__
(parent)¶ Initialize self. See help(type(self)) for accurate signature.
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basisChanged
¶
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beginInsertColumns
(self, QModelIndex, int, int)¶
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beginInsertRows
(self, QModelIndex, int, int)¶
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beginMoveColumns
(self, QModelIndex, int, int, QModelIndex, int) → bool¶
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beginMoveRows
(self, QModelIndex, int, int, QModelIndex, int) → bool¶
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beginRemoveColumns
(self, QModelIndex, int, int)¶
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beginRemoveRows
(self, QModelIndex, int, int)¶
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beginResetModel
(self)¶
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blockSignals
(self, bool) → bool¶
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buddy
(self, QModelIndex) → QModelIndex¶
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canDropMimeData
(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool¶
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canFetchMore
(self, QModelIndex) → bool¶
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changePersistentIndex
(self, QModelIndex, QModelIndex)¶
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changePersistentIndexList
(self, Iterable[QModelIndex], Iterable[QModelIndex])¶
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chargedStrucsPresent
()¶ Determine if the user has specified any molecular charges
Returns: True if the user has specified a molecular charge for any molecule. False otherwise. Return type: bool
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checkBasisSets
()¶ Make sure that all structure have a valid basis set selected
Returns: A list of structures with invalid basis sets Return type: list
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checkIndex
(self, QModelIndex, options: Union[QAbstractItemModel.CheckIndexOptions, QAbstractItemModel.CheckIndexOption] = QAbstractItemModel.CheckIndexOption.NoOption) → bool¶
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childEvent
(self, QChildEvent)¶
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children
(self) → List[QObject]¶
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clearRows
()¶ Clear all row data
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columnCount
(self, parent: QModelIndex = QModelIndex()) → int¶
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columnsAboutToBeInserted
¶ columnsAboutToBeInserted(self, QModelIndex, int, int) [signal]
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columnsAboutToBeMoved
¶ columnsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]
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columnsAboutToBeRemoved
¶ columnsAboutToBeRemoved(self, QModelIndex, int, int) [signal]
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columnsInserted
¶ columnsInserted(self, QModelIndex, int, int) [signal]
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columnsMoved
¶ columnsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]
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columnsRemoved
¶ columnsRemoved(self, QModelIndex, int, int) [signal]
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connectNotify
(self, QMetaMethod)¶
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copyChargeMultBasisFromModel
(copy_model)¶ Copy the charge, spin and basis set information from the given model to this model.
Parameters: copy_model ( InputEntriesModel
) – The model to copy information fromRaises: RuntimeError – If the rows in the model are not in the same order
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createIndex
(self, int, int, object: object = 0) → QModelIndex¶
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customEvent
(self, QEvent)¶
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data
(self, QModelIndex, role: int = Qt.DisplayRole) → Any¶
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dataChanged
¶ dataChanged(self, QModelIndex, QModelIndex, roles: Iterable[int] = []) [signal]
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decodeData
(self, int, int, QModelIndex, QDataStream) → bool¶
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deleteLater
(self)¶
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destroyed
¶ destroyed(self, object: QObject = None) [signal]
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disconnect
(self)¶
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disconnectNotify
(self, QMetaMethod)¶
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dropMimeData
(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool¶
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dumpObjectInfo
(self)¶
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dumpObjectTree
(self)¶
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dynamicPropertyNames
(self) → List[QByteArray]¶
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encodeData
(self, Iterable[QModelIndex], QDataStream)¶
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endInsertColumns
(self)¶
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endInsertRows
(self)¶
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endMoveColumns
(self)¶
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endMoveRows
(self)¶
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endRemoveColumns
(self)¶
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endRemoveRows
(self)¶
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endResetModel
(self)¶
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entryIds
()¶ Get a set of entry ids for all selected entries
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entryTitles
()¶ Get a dictionary of {entry id: entry title} for all selected entries
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event
(self, QEvent) → bool¶
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eventFilter
(self, QObject, QEvent) → bool¶
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fetchMore
(self, QModelIndex)¶
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findChild
(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject¶ findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject
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findChildren
(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]¶ findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]
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flags
(self, QModelIndex) → Qt.ItemFlags¶
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getBasisForEid
(eid, per_atom_name)¶ Get the basis set for the specified entry id. If there are per-atom basis sets specified for the structure, the
per_atom_name
will be returned.Parameters: - eid (str) – The entry id
- per_atom_name (str) – The name to return if per-atom basis sets are specified
Returns: The basis set name, or
per_atom_name
if per-atom basis sets are specifiedReturn type: Basis
or str
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getCommonBasis
()¶ If all structures use the same basis set, return the basis set name. Otherwise, return None.
Note: The basis set returned here is not guaranteed to be the default basis set. The user may have specified identical per-structure basis sets for all structures. Returns: The basis set name or None Return type: str or NoneType
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getStructures
()¶ Get a list of all structures loaded into the table (i.e. all structures selected in the project table) and the associated settings.
Returns: A list of ProjEntryTuple objects Return type: list
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hasChildren
()¶
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hasIndex
(self, int, int, parent: QModelIndex = QModelIndex()) → bool¶
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headerData
(self, int, Qt.Orientation, role: int = Qt.DisplayRole) → Any¶
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headerDataChanged
¶ headerDataChanged(self, Qt.Orientation, int, int) [signal]
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index
(self, int, int, parent: QModelIndex = QModelIndex()) → QModelIndex¶
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inherits
(self, str) → bool¶
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insertColumn
(self, int, parent: QModelIndex = QModelIndex()) → bool¶
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insertColumns
(self, int, int, parent: QModelIndex = QModelIndex()) → bool¶
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insertRow
(self, int, parent: QModelIndex = QModelIndex()) → bool¶
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insertRows
(self, int, int, parent: QModelIndex = QModelIndex()) → bool¶
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installEventFilter
(self, QObject)¶
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isSignalConnected
(self, QMetaMethod) → bool¶
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isWidgetType
(self) → bool¶
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isWindowType
(self) → bool¶
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itemData
(self, QModelIndex) → Dict[int, Any]¶
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killTimer
(self, int)¶
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layoutAboutToBeChanged
¶ layoutAboutToBeChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]
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layoutChanged
¶ layoutChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]
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match
(self, QModelIndex, int, Any, hits: int = 1, flags: Union[Qt.MatchFlags, Qt.MatchFlag] = Qt.MatchStartsWith|Qt.MatchWrap) → List[QModelIndex]¶
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metaObject
(self) → QMetaObject¶
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mimeData
(self, Iterable[QModelIndex]) → QMimeData¶
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mimeTypes
(self) → List[str]¶
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modelAboutToBeReset
¶ modelAboutToBeReset(self) [signal]
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modelReset
¶ modelReset(self) [signal]
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moveColumn
(self, QModelIndex, int, QModelIndex, int) → bool¶
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moveColumns
(self, QModelIndex, int, int, QModelIndex, int) → bool¶
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moveRow
(self, QModelIndex, int, QModelIndex, int) → bool¶
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moveRows
(self, QModelIndex, int, int, QModelIndex, int) → bool¶
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moveToThread
(self, QThread)¶
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objectName
(self) → str¶
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objectNameChanged
¶ objectNameChanged(self, str) [signal]
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parent
(self) → QObject¶
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perAtomBasisChanged
(eid)¶ Respond to the user changing a per-atom basis set for the specified entry ID. A per-atom basis set change could change the validity of the current basis set for the structure, so we emit dataChanged. This triggers the view to re-color the background of the cell.
Parameters: eid (str) – The entry ID
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persistentIndexList
(self) → List[QModelIndex]¶
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projectUpdated
()¶ Update the table when the project is updated
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property
(self, str) → Any¶
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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.
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receivers
(self, PYQT_SIGNAL) → int¶
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removeColumn
(self, int, parent: QModelIndex = QModelIndex()) → bool¶
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removeColumns
(self, int, int, parent: QModelIndex = QModelIndex()) → bool¶
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removeEventFilter
(self, QObject)¶
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removeRow
(self, int, parent: QModelIndex = QModelIndex()) → bool¶
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removeRows
(self, int, int, parent: QModelIndex = QModelIndex()) → bool¶
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reset
()¶ Reset all charge, spin multiplicity, and basis settings
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resetInternalData
(self)¶
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revert
(self)¶
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roleNames
(self) → Dict[int, QByteArray]¶
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rowCount
(self, parent: QModelIndex = QModelIndex()) → int¶
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rowsAboutToBeInserted
¶ rowsAboutToBeInserted(self, QModelIndex, int, int) [signal]
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rowsAboutToBeMoved
¶ rowsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]
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rowsAboutToBeRemoved
¶ rowsAboutToBeRemoved(self, QModelIndex, int, int) [signal]
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rowsInserted
¶ rowsInserted(self, QModelIndex, int, int) [signal]
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rowsMoved
¶ rowsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]
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rowsRemoved
¶ rowsRemoved(self, QModelIndex, int, int) [signal]
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sender
(self) → QObject¶
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senderSignalIndex
(self) → int¶
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setData
(index, value, role=2)¶ Set data for the specified index. The spin multiplicity tool tip will be shown if an invalid spin multiplicity is set, or if a charge is set that renders the spin multiplicity invalid. (The tool tip explains that the default spin multiplicity is being used because the user-specifed value is invalid.)
Parameters: - index (
PyQt5.QtCore.QModelIndex
) – The index to modify - value – The value to set
- role (int) – The role to set data for. Must be Qt.EditRole or setting will fail.
Returns: True if setting succeeded. False if it failed.
Return type: bool
- index (
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setDefaultBasis
(basis)¶ Set the default basis set
Parameters: basis (str) – The default basis set
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setHeaderData
(self, int, Qt.Orientation, Any, role: int = Qt.EditRole) → bool¶
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setItemData
(self, QModelIndex, Dict[int, Any]) → bool¶
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setObjectName
(self, str)¶
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setParent
(self, QObject)¶
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setPerAtomBasisModel
(per_atom_basis_model)¶ Connect this model to the per-atom basis set model from the Basis Set sub-tab.
Parameters: per_atom_basis_model ( schrodinger.application.jaguar.gui.tabs. sub_tab_widgets.basis_set_widgets.BasisSetModel
) – The per-atom basis set model
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setProperty
(self, str, Any) → bool¶
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setSource
(source)¶ Specify the row source, i.e., included entries or selected entries
Parameters: source ( UseFrom
orschrodinger.ui.qt.input_selector.InputSelector
class constant that maps to a UseFrom enum) – The row source
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show_tool_tip
¶
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sibling
(self, int, int, QModelIndex) → QModelIndex¶
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signalsBlocked
(self) → bool¶
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sort
(self, int, order: Qt.SortOrder = Qt.AscendingOrder)¶
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source
()¶ Return the row source, i.e., included entries or selected entries
Returns: The row source Return type: UseFrom
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span
(self, QModelIndex) → QSize¶
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startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
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staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
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submit
(self) → bool¶
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supportedDragActions
(self) → Qt.DropActions¶
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supportedDropActions
(self) → Qt.DropActions¶
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thread
(self) → QThread¶
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timerEvent
(self, QTimerEvent)¶
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tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
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usingSelected
()¶ Return True if the tab is set to use selected entries. False if the tab is set to use included entries.
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workspaceChanged
(what_changed)¶ If the workspace changed, update data in case the user changed the charge of a molecule.
Parameters: what_changed (str) – A flag indicating what changed in the workspace Note: This function is called before the workspace changes have propagated to the project table. As such, we use a QTimer to wait until after the changes have propagated before updating.
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