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

THEORY = -1

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 schrodinger.application.jaguar.gui.input_tab_widgets_hb.InputEntriesColumnsHB

class CheckIndexOption(value)

Bases: enum.Flag

An enumeration.

NoOption = 0

IndexIsValid = 1

DoNotUseParent = 2

ParentIsInvalid = 4

ERROR_BACKGROUND_BRUSH = <PyQt6.QtGui.QBrush object>

ERROR_POST = '</span>'

ERROR_PRE = "<span style='color:red'>"

HorizontalSortHint = 2

class LayoutChangeHint(value)

Bases: enum.Enum

An enumeration.

NoLayoutChangeHint = 0

VerticalSortHint = 1

HorizontalSortHint = 2

NoLayoutChangeHint = 0

QSM_MAX = 99

ROW_CLASS

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

STANDARD_COLUMNS = {0, 1, 2}

VerticalSortHint = 1

__init__(parent)

basisChanged

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])

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, index: QModelIndex, options: QAbstractItemModel.CheckIndexOption = QAbstractItemModel.CheckIndexOption.NoOption) → bool

childEvent(self, a0: QChildEvent)

children(self) → List[QObject]

clearItemData(self, index: QModelIndex) → bool

clearRows()

Clear all row data

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)

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, row: int, column: int, object: object = 0) → QModelIndex

customEvent(self, a0: QEvent)

data(self, index: QModelIndex, role: int = Qt.DisplayRole) → Any

dataChanged

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

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

deleteLater(self)

destroyed

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

disconnect(a0: QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, signal: QMetaMethod)

dropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

encodeData(self, indexes: Iterable[QModelIndex], stream: QDataStream)

endInsertColumns(self)

endInsertRows(self)

endMoveColumns(self)

endMoveRows(self)

endRemoveColumns(self)

endRemoveRows(self)

endResetModel(self)

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, a0: QEvent) → bool

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

fetchMore(self, parent: QModelIndex)

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

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

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

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

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

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

flags(self, index: QModelIndex) → Qt.ItemFlag

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

getCommonMethod()

If all structures use the same method, return the method name. Otherwise, return None.

Note

The method returned here is not guaranteed to be the default method. The user may have specified identical per-structure methods for all structures.

Returns

The method name or None

Return type

str or NoneType

getCommonTheoryLevel()

Returns

If all current methods are of the same theory level, return the theory level. Otherwise return None.

Return type

str or None

getMethodForEid(eid)

Return the method for the specified entry ID.

Parameters

eid (int) – Entry ID to get method for.

Returns

Method for this entry ID.

Return type

str

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

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

headerData(self, section: int, orientation: Qt.Orientation, role: int = Qt.DisplayRole) → Any

headerDataChanged

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

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

inherits(self, classname: str) → bool

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

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

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

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

installEventFilter(self, a0: QObject)

isSignalConnected(self, signal: QMetaMethod) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

itemData(self, index: QModelIndex) → Dict[int, Any]

killTimer(self, id: int)

layoutAboutToBeChanged

layoutAboutToBeChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

layoutChanged

layoutChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

match(self, start: QModelIndex, role: int, value: Any, hits: int = 1, flags: Qt.MatchFlag = Qt.MatchFlags(Qt.MatchStartsWith | Qt.MatchWrap)) → List[QModelIndex]

metaObject(self) → QMetaObject

mimeData(self, indexes: Iterable[QModelIndex]) → QMimeData

mimeTypes(self) → List[str]

modelAboutToBeReset

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

moveColumn(self, sourceParent: QModelIndex, sourceColumn: int, destinationParent: QModelIndex, destinationChild: int) → bool

moveColumns(self, sourceParent: QModelIndex, sourceColumn: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool

moveRow(self, sourceParent: QModelIndex, sourceRow: int, destinationParent: QModelIndex, destinationChild: int) → bool

moveRows(self, sourceParent: QModelIndex, sourceRow: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool

moveToThread(self, thread: QThread)

objectName(self) → str

objectNameChanged

objectNameChanged(self, objectName: str) [signal]

parent(self) → QObject

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, name: str) → Any

pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) → int

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

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

removeEventFilter(self, a0: QObject)

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

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

reset()

Reset all charge, spin multiplicity, and basis settings

resetBasisForRows(indices)

Reset the basis set to the default for the specified indices.

Parameters

indices (list(QModelIndex)) – Indices to be Reset

resetInternalData(self)

resetTheoryForRows(indices)

Reset the method to the default for the specified indices.

Parameters

indices (list(QModelIndex)) – Indices to be Reset

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

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

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 (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

setDefaultTheory(theory)

Set the default theory level/method

Parameters

theory (str) – The default theory level/method

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)

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, name: str, value: 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, row: int, column: int, idx: QModelIndex) → QModelIndex

signalsBlocked(self) → bool

sort(self, column: 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, 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

theoryChanged

thread(self) → QThread

timerEvent(self, a0: QTimerEvent)

tr(sourceText: str, disambiguation: typing.Optional[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.