schrodinger.application.jaguar.gui.input_tab_widgets_hb module

class schrodinger.application.jaguar.gui.input_tab_widgets_hb.InputEntriesColumnsHB

Bases: object

Column constants for the HB input tab entries table.

HEADERS = ['ID', 'In', 'Entry Title', 'Charge', 'Spin Mult.']
NUM_COLS = 5
ID = 0
INCLUSION = 1
TITLE = 2
CHARGE = 3
SPIN_MULT = 4
BASIS = -1
__init__

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

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.

COLUMN

alias of InputEntriesColumnsHB

class CheckIndexOption

Bases: enum.IntEnum

An enumeration.

DoNotUseParent = 2
IndexIsValid = 1
NoOption = 0
ParentIsInvalid = 4
class CheckIndexOptions

Bases: sip.simplewrapper

QAbstractItemModel.CheckIndexOptions(Union[QAbstractItemModel.CheckIndexOptions, QAbstractItemModel.CheckIndexOption]) QAbstractItemModel.CheckIndexOptions(QAbstractItemModel.CheckIndexOptions)

__init__

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

ERROR_BACKGROUND_BRUSH = <PyQt5.QtGui.QBrush object>
ERROR_POST = '</span>'
ERROR_PRE = "<span style='color:red'>"
HorizontalSortHint = 2
class LayoutChangeHint

Bases: int

__init__ = <method-wrapper '__init__' of sip.enumtype object at 0x34aa6b8>
NoLayoutChangeHint = 0
ROW_CLASS

alias of schrodinger.application.jaguar.gui.input_tab_widgets.ProjEntry

VerticalSortHint = 1
__init__(parent)

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

basisChanged
beginInsertColumns(self, QModelIndex, int, int)
beginInsertRows(self, QModelIndex, int, int)
beginMoveColumns(self, QModelIndex, int, int, QModelIndex, int) → bool
beginMoveRows(self, QModelIndex, int, int, QModelIndex, int) → bool
beginRemoveColumns(self, QModelIndex, int, int)
beginRemoveRows(self, QModelIndex, int, int)
beginResetModel(self)
blockSignals(self, bool) → bool
buddy(self, QModelIndex) → QModelIndex
canDropMimeData(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool
canFetchMore(self, QModelIndex) → bool
changePersistentIndex(self, QModelIndex, QModelIndex)
changePersistentIndexList(self, Iterable[QModelIndex], Iterable[QModelIndex])
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
checkBasisSets()

Make sure that all structure have a valid basis set selected

Returns:A list of structures with invalid basis sets
Return type:list
checkIndex(self, QModelIndex, options: Union[QAbstractItemModel.CheckIndexOptions, QAbstractItemModel.CheckIndexOption] = QAbstractItemModel.CheckIndexOption.NoOption) → bool
childEvent(self, QChildEvent)
children(self) → List[QObject]
clearRows()

Clear all row data

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

columnsAboutToBeInserted(self, QModelIndex, int, int) [signal]

columnsAboutToBeMoved

columnsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

columnsAboutToBeRemoved

columnsAboutToBeRemoved(self, QModelIndex, int, int) [signal]

columnsInserted

columnsInserted(self, QModelIndex, int, int) [signal]

columnsMoved

columnsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

columnsRemoved

columnsRemoved(self, QModelIndex, int, int) [signal]

connectNotify(self, QMetaMethod)
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 from
Raises:RuntimeError – If the rows in the model are not in the same order
createIndex(self, int, int, object: object = 0) → QModelIndex
customEvent(self, QEvent)
data(self, QModelIndex, role: int = Qt.DisplayRole) → Any
dataChanged

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

decodeData(self, int, int, QModelIndex, QDataStream) → bool
deleteLater(self)
destroyed

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

disconnect(self)
disconnectNotify(self, QMetaMethod)
dropMimeData(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
encodeData(self, Iterable[QModelIndex], QDataStream)
endInsertColumns(self)
endInsertRows(self)
endMoveColumns(self)
endMoveRows(self)
endRemoveColumns(self)
endRemoveRows(self)
endResetModel(self)
entryIds()

Get a set of entry ids for all selected entries

entryTitles()

Get a dictionary of {entry id: entry title} for all selected entries

event(self, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
fetchMore(self, QModelIndex)
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject

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

findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]

flags(self, QModelIndex) → Qt.ItemFlags
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 specified
Return type:

Basis or str
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
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
hasChildren()
hasIndex(self, int, int, parent: QModelIndex = QModelIndex()) → bool
headerData(self, int, Qt.Orientation, role: int = Qt.DisplayRole) → Any
headerDataChanged

headerDataChanged(self, Qt.Orientation, int, int) [signal]

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

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

moveColumn(self, QModelIndex, int, QModelIndex, int) → bool
moveColumns(self, QModelIndex, int, int, QModelIndex, int) → bool
moveRow(self, QModelIndex, int, QModelIndex, int) → bool
moveRows(self, QModelIndex, int, int, QModelIndex, int) → bool
moveToThread(self, QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, str) [signal]

parent(self) → QObject
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
persistentIndexList(self) → List[QModelIndex]
projectUpdated()

Update the table when the project is updated

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

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

receivers(self, PYQT_SIGNAL) → int
removeColumn(self, int, parent: QModelIndex = QModelIndex()) → bool
removeColumns(self, int, int, parent: QModelIndex = QModelIndex()) → bool
removeEventFilter(self, QObject)
removeRow(self, int, parent: QModelIndex = QModelIndex()) → bool
removeRows(self, int, int, parent: QModelIndex = QModelIndex()) → bool
reset()

Reset all charge, spin multiplicity, and basis settings

resetInternalData(self)
revert(self)
roleNames(self) → Dict[int, QByteArray]
rowCount(self, parent: QModelIndex = QModelIndex()) → int
rowsAboutToBeInserted

rowsAboutToBeInserted(self, QModelIndex, int, int) [signal]

rowsAboutToBeMoved

rowsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

rowsAboutToBeRemoved

rowsAboutToBeRemoved(self, QModelIndex, int, int) [signal]

rowsInserted

rowsInserted(self, QModelIndex, int, int) [signal]

rowsMoved

rowsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

rowsRemoved

rowsRemoved(self, QModelIndex, int, int) [signal]

sender(self) → QObject
senderSignalIndex(self) → int
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
setDefaultBasis(basis)

Set the default basis set

Parameters:basis (str) – The default basis set
setHeaderData(self, int, Qt.Orientation, Any, role: int = Qt.EditRole) → bool
setItemData(self, QModelIndex, Dict[int, Any]) → bool
setObjectName(self, str)
setParent(self, QObject)
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
setProperty(self, str, Any) → bool
setSource(source)

Specify the row source, i.e., included entries or selected entries

Parameters:source (UseFrom or schrodinger.ui.qt.input_selector.InputSelector class constant that maps to a UseFrom enum) – The row source
show_tool_tip
sibling(self, int, int, QModelIndex) → QModelIndex
signalsBlocked(self) → bool
sort(self, int, order: Qt.SortOrder = Qt.AscendingOrder)
source()

Return the row source, i.e., included entries or selected entries

Returns:The row source
Return type:UseFrom
span(self, QModelIndex) → QSize
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
submit(self) → bool
supportedDragActions(self) → Qt.DropActions
supportedDropActions(self) → Qt.DropActions
thread(self) → QThread
timerEvent(self, QTimerEvent)
tr(self, str, disambiguation: str = None, n: int = -1) → str
usingSelected()

Return True if the tab is set to use selected entries. False if the tab is set to use included entries.

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.