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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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__
¶ Initialize self. See help(type(self)) for accurate signature.
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bit_length
() → int¶ Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6
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conjugate
()¶ Returns self, the complex conjugate of any int.
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denominator
¶ the denominator of a rational number in lowest terms
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from_bytes
(bytes, byteorder, *, signed=False) → int¶ Return the integer represented by the given array of bytes.
The bytes argument must be a bytes-like object (e.g. bytes or bytearray).
The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.
The signed keyword-only argument indicates whether two’s complement is used to represent the integer.
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imag
¶ the imaginary part of a complex number
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numerator
¶ the numerator of a rational number in lowest terms
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real
¶ the real part of a complex number
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to_bytes
(length, byteorder, *, signed=False) → bytes¶ Return an array of bytes representing an integer.
The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.
The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.
The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.
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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, object, object)¶
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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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childEvent
(self, QChildEvent)¶
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children
(self) → object¶
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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, 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, 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) → object¶
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encodeData
(self, object, 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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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) → object¶
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killTimer
(self, int)¶
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layoutAboutToBeChanged
¶ layoutAboutToBeChanged(self, object = QList<QPersistentModelIndex>(), QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]
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layoutChanged
¶ layoutChanged(self, Iterable[QPersistentModelIndex] = [], 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) → object¶
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metaObject
(self) → QMetaObject¶
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mimeData
(self, object) → 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) → object¶
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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) → object¶
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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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