schrodinger.application.jaguar.gui.input_tab_widgets_pka module

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.AtomType(value)

Bases: enum.Enum

An enumeration.

Hydrogen = 1

NonHydrogen = 2

NonAtom = 3

schrodinger.application.jaguar.gui.input_tab_widgets_pka.filter_hydrogen_from_list(atom_list, return_h)

Filter a given atom_list to return only hydrogen atoms or only non-hydrogen atoms.

Parameters

• atom_list (list or None) – a list of workspace atoms represented as strings (e.g. [“H1”, “O2”, “N3”]) that can contain both hydrogen and non-hydrogen atoms.

• return_h (bool) – Whether or not to return only hydrogen atoms. If True, only hydrogen atoms are returned. If False, only non-hydrogen atoms are returned.

Returns

A filtered list of atoms represented as strings with either all hydrogen atoms removed or only hydrogen atoms remaining. Returns None if the filtered list is empty. Also returns None if the supplied atom_list is empty or is None.

Return type

list(str) or NoneType

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryTuplePka(entry_id, struc, charge, spin_mult, pka_atom)

Bases: tuple

__contains__(key, /)

Return key in self.

__len__()

Return len(self).

charge

Alias for field number 2

count(value, /)

Return number of occurrences of value.

entry_id

Alias for field number 0

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.

pka_atom

Alias for field number 4

spin_mult

Alias for field number 3

struc

Alias for field number 1

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsPka

Bases: object

Column constants for the pKa selected entries table

HEADERS = ['ID', 'In', 'Entry Title', 'Charge', 'Spin Mult.', 'pKa Atom (Add H⁺)', 'pKa Atom (Remove H⁺)']

NUM_COLS = 7

ID = 0

INCLUSION = 1

TITLE = 2

CHARGE = 3

SPIN_MULT = 4

PKA_ATOM_ADD = 5

PKA_ATOM_REMOVE = 6

BASIS = -1

THEORY = -1

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryPka(row=None)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.ProjEntry

Builds upon ProjEntry by introducing support for storing data for the “Add H+” and “Remove H+” pKa columns.

PKA_ATOM_PROP = 's_m_pKa_atom'

PKA_VALID = 0

PKA_INVALID = 1

PKA_MISSING = 2

PKA_COLUMN_INVALID = 3

COLUMN

alias of InputEntriesColumnsPka

__init__(row=None)

Instantiate a new object

Parameters

row (schrodinger.project.ProjectRow or NoneType) – The project row. If not provided, no data will be loaded.

update(row)

Builds upon ProjEntryPka.update() to update the pKa atom data if there are no pka atoms at all.

getStructureWithJagNames()

Return the entry structure with jaguar atom naming applied

Returns

The structure with jaguar atom naming applied

Return type

schrodinger.structure.Structure

reset()

Reset any user-specified settings

getPkaAtom(col_num)

Get either pka_atom_add or pka_atom_remove given the supplied column. Raise an error if supplied table column is not one of the two pKa atom columns.

Parameters

col_num (int) – The table column number for which to return a pKa_atom list.

Returns

A list of pKa atoms or None if there are no pKa atoms in the corresponding pka_atom attribute.

Return type

list(str) or None

getPkaAtoms()

Get a combined list of all atoms in pka_atom_add and pka_atom_remove.

Returns

A list of pKa atoms or None if there are no pKa atoms in either pka_atom attribute.

Return type

list(str) or None

checkPkaAtom(col_num)

Make sure that a valid pKa atom(s) is specified in the given pKa atom column.

Parameters

col_num (int) – The table column number to display pKa data for.

Returns

PKA_VALID if all valid pKa atoms are specified, PKA_INVALID if any invalid pKa atom is specified, and PKA_MISSING if no pKa atom is specified.

Return type

int

Raises

ValueError – if the column number passed into getPkaAtom() corresponds to neither the “Add H+” nor the “Remove H+” column.

checkPkaAtoms()

Aggregate the results of checkPkaAtom() on both pKa atom columns.

Returns

PKA_VALID if all pKa atoms in this project entry are valid, PKA_INVALID if any invalid pKa atom is specified anywhere, and PKA_MISSING if no pKa atom is specified.

getPkaAtomObjs()

Get a list of currently selected pKa atom(s) object(s) from both pKa columns.

Returns

If the currently selected pKa atom(s) is valid, returns the list of atoms itself. Otherwise, returns None.

Return type

list(_StructureAtom) or NoneType

getCharge()

Get the user-specified charge on the structure. If no charge has been set, the default charge will be returned.

Returns

A tuple of: - The charge (int) - Is this a user-specified charge (True) or the default charge (False)

Return type

tuple

getDefaultSpinMult()

Get the default spin multiplicity on the structure for the current charge

Returns

The default spin multiplicity

Return type

int

getIgnoredSpinMult()

If the user has set an invalid spin multiplicity, return it

Returns

If the user has set a spin multiplicity but it’s being ignored, return the user-specified spin multiplicity. Otherwise, return None.

Return type

int or NoneType

getSpinMult()

Get the user-specified spin multiplicity on the structure. If no spin multiplicity has been set or if the user-specified multiplicity is incompatible with the current charge, then the default spin multiplicity will be returned.

Returns

A tuple of: - The spin multiplicity (int) - Is this a user-specified spin multiplicity (True) or the default

spin multiplicity (False)

Return type

tuple

getStrucChargeAndSpinMult()

Get the structure, charge, and spin multiplicity settings. (This is intended for use in loading data into a ProjEntryTuple object.)

Returns

A tuple of (entry_id, structure, charge, spin multiplicity)

Return type

tuple

getStructure()

Get the entry structure

Returns

The structure object

Return type

schrodinger.structure.Structure

property row_charge

Make sure we provide an up to date row charge value

setBasisFromText(basis)

Set the basis

Parameters

basis (str) – The full basis set name including *’s and +’s

setIncluded(value)

Include or remove this entry from the workspace.

Parameters

value (int) – A flag indicated whether the entry should be removed from the workspace (WS_REMOVE), included in the workspace(WS_INCLUDED), or set as the only entry in the workspace (WS_INCLUDE_ONLY)

setMethodFromText(theory)

Set the method

Parameters

theory (str) – The method to be set.

setSpinMult(spin_mult)

Set the spin multiplicity

Parameters

spin_mult (int) – The spin multiplicity to set

Returns

True if this is a valid spin multiplicity for the current charge. False otherwise.

Return type

bool

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.PickingModes(value)

Bases: enum.Enum

An enumeration.

MANUAL = 1

AUTO = 2

SMARTS = 3

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesModelPka(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesModel

The data model for the pKa selected entries table. There are two columns that hold pKa atom values, “pKa Atom (Add H+)” and “pKa Atom (Remove H+)”. The idea being that only non H-atoms can be in the “Add H+” column and only H-atoms can be in the “Remove H+ column.

Variables

• set_pka_marker (PyQt5.QtCore.pyqtSignal) –

  A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:

  • The entry id of the structure to be marked (str)

  • The atom to be marked (schrodinger.structure._StructureAtom)

• projUpdated – A signal emitted when the project changes which should trigger a SMARTS search again if picking mode is SMARTS

COLUMN

alias of InputEntriesColumnsPka

PKA_COLUMNS = (5, 6)

set_pka_marker

projUpdated

ROW_CLASS

alias of ProjEntryPka

__init__(parent)

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

setPickingMode(mode)

Set the picking mode. This impacts what is shown in the pKa atom columns.

Parameters

mode (PickingModes) – the new picking mode

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

headerData(section, orientation, role=0)

Override InputEntriesModel to allow special coloring of the pKa column headers.

These colors are darker than the WS atom marker colors because they appear against a light background.

flags(index)

Enable or disable the pka column depending on whether manual editing is enabled or not

Parameters

index (QtCore.QModelIndex) – The model index to get flags for.

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

updatePkaAtomsFromSmarts(smarts_models)

Update pKa atoms of entry rows based on patterns given by a list of SMARTS patterns and atom positions.

Parameters

smarts_models (list(SmartsPageModel)) – a list of smarts patterns to search for in each structure. The list may be empty.

projectUpdated()

Update the table when the project is updated

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

checkPkaAtoms()

Make sure that all structure have a valid pKa atom selected

Returns

A tuple of - A list of structures with invalid pKa atoms - A list of structures with no pKa atom

Return type

tuple

addPkaMarkers(index, start_row, end_row)

Add pKa workspace atom markers for the specified rows

Parameters

• index – Not used, but present for Qt compatability

• start_row (int) – The first row to add a pKa marker to

• end_row (int) – The last row to add a pKa marker to

removePkaMarkers(index, start_row, end_row)

Remove the pKa workspace atom markers for the specified rows

Parameters

• index – Not used, but present for Qt compatibility

• start_row (int) – The first row to add a pKa marker to

• end_row (int) – The last row to add a pKa marker to

class CheckIndexOption(value)

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__(*args, **kwargs)

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

NoLayoutChangeHint = 0

VerticalSortHint = 1

basisChanged

InputEntriesModelPka.beginInsertColumns(self, QModelIndex, int, int)

InputEntriesModelPka.beginInsertRows(self, QModelIndex, int, int)

InputEntriesModelPka.beginMoveColumns(self, QModelIndex, int, int, QModelIndex, int) -> bool

InputEntriesModelPka.beginMoveRows(self, QModelIndex, int, int, QModelIndex, int) -> bool

InputEntriesModelPka.beginRemoveColumns(self, QModelIndex, int, int)

InputEntriesModelPka.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

InputEntriesModelPka.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

InputEntriesModelPka.createIndex(self, int, int, object: object = 0) -> QModelIndex

customEvent(self, QEvent)

dataChanged

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

InputEntriesModelPka.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]

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

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

InputEntriesModelPka.hasIndex(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

headerDataChanged

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

InputEntriesModelPka.index(self, int, int, parent: QModelIndex = QModelIndex()) -> QModelIndex

inherits(self, str) → bool

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

InputEntriesModelPka.insertColumns(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

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

InputEntriesModelPka.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]

InputEntriesModelPka.moveColumn(self, QModelIndex, int, QModelIndex, int) -> bool

InputEntriesModelPka.moveColumns(self, QModelIndex, int, int, QModelIndex, int) -> bool

InputEntriesModelPka.moveRow(self, QModelIndex, int, QModelIndex, int) -> bool

InputEntriesModelPka.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]

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

InputEntriesModelPka.removeColumns(self, int, int, parent: QModelIndex = QModelIndex()) -> bool

removeEventFilter(self, QObject)

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

InputEntriesModelPka.removeRows(self, int, 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, 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

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, 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

InputEntriesModelPka.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

theoryChanged

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.

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesViewPka(parent=None, sample_data=None)

Bases: schrodinger.ui.qt.table_helper.SampleDataTableViewMixin, schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesView

The view for the pKa selected entries table. SampleDataTableViewMixin makes sure the default table width is large enough to make all columns visible.

Variables

set_pka_marker (PyQt5.QtCore.pyqtSignal) –

A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:

• The entry id of the structure to be marked (str)

• List of atoms (schrodinger.structure._StructureAtom) to be marked

COLUMN

alias of InputEntriesColumnsPka

set_pka_marker

setEditablePkaAtomDelegate(editable)

Add the delegates to the pKa column

Parameters

editable – Whether to set the editable default message delegate or to set the Qt default delegate

AboveItem = 1

AdjustIgnored = 0

AdjustToContents = 2

AdjustToContentsOnFirstShow = 1

AllEditTriggers = 31

AnimatingState = 6

AnyKeyPressed = 16

BelowItem = 2

Box = 1

CollapsingState = 5

ContiguousSelection = 4

CurrentChanged = 1

class CursorAction

Bases: int

DoubleClicked = 2

DragDrop = 3

class DragDropMode

Bases: int

DragOnly = 1

DragSelectingState = 2

DraggingState = 1

DrawChildren = 2

DrawWindowBackground = 1

class DropIndicatorPosition

Bases: int

DropOnly = 2

EditKeyPressed = 8

class EditTrigger

Bases: int

class EditTriggers

Bases: sip.simplewrapper

QAbstractItemView.EditTriggers(Union[QAbstractItemView.EditTriggers, QAbstractItemView.EditTrigger]) QAbstractItemView.EditTriggers(QAbstractItemView.EditTriggers)

__init__(*args, **kwargs)

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

EditingState = 3

EnsureVisible = 0

ExpandingState = 4

ExtendedSelection = 3

HLine = 4

IgnoreMask = 4

InternalMove = 4

MARGIN = 20

MoveDown = 1

MoveEnd = 5

MoveHome = 4

MoveLeft = 2

MoveNext = 8

MovePageDown = 7

MovePageUp = 6

MovePrevious = 9

MoveRight = 3

MoveUp = 0

MultiSelection = 2

NoDragDrop = 0

NoEditTriggers = 0

NoFrame = 0

NoSelection = 0

NoState = 0

OnItem = 0

OnViewport = 3

class PaintDeviceMetric

Bases: int

Panel = 2

PdmDepth = 6

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDpiX = 7

PdmDpiY = 8

PdmHeight = 2

PdmHeightMM = 4

PdmNumColors = 5

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmWidth = 1

PdmWidthMM = 3

Plain = 16

PositionAtBottom = 2

PositionAtCenter = 3

PositionAtTop = 1

Raised = 32

class RenderFlag

Bases: int

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__(*args, **kwargs)

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

SAMPLE_DATA = {}

class ScrollHint

Bases: int

class ScrollMode

Bases: int

ScrollPerItem = 0

ScrollPerPixel = 1

SelectColumns = 2

SelectItems = 0

SelectRows = 1

SelectedClicked = 4

class SelectionBehavior

Bases: int

class SelectionMode

Bases: int

class Shadow

Bases: int

Shadow_Mask = 240

class Shape

Bases: int

Shape_Mask = 15

SingleSelection = 1

class SizeAdjustPolicy

Bases: int

class State

Bases: int

class StyleMask

Bases: int

StyledPanel = 6

Sunken = 48

VLine = 5

WinPanel = 3

__init__(parent=None, sample_data=None)

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

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, QActionEvent)

actions(self) → List[QAction]

activateWindow(self)

activated

activated(self, QModelIndex) [signal]

addAction(self, QAction)

addActions(self, Iterable[QAction])

addScrollBarWidget(self, QWidget, Union[Qt.Alignment, Qt.AlignmentFlag])

adjustSize(self)

alternatingRowColors(self) → bool

applyBasisSetFilterSettings(settings)

Apply the specified basis set filter settings to the basis set delegate.

Parameters

settings (dict) – Basis set filter settings to apply.

applyMethodFilterSettings(settings)

Apply the specified method filter settings to the basis set delegate.

Parameters

settings (dict) – Method filter settings to apply.

autoFillBackground(self) → bool

autoScrollMargin(self) → int

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

basisFiltersChanged

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

clearSelection(self)

clearSpans(self)

clicked

clicked(self, QModelIndex) [signal]

close(self) → bool

closeEditor(self, QWidget, QAbstractItemDelegate.EndEditHint)

closeEvent(self, QCloseEvent)

closePersistentEditor(self, QModelIndex)

colorCount(self) → int

columnAt(self, int) → int

InputEntriesViewPka.columnCountChanged(self, int, int)

InputEntriesViewPka.columnMoved(self, int, int, int)

InputEntriesViewPka.columnResized(self, int, int, int)

InputEntriesViewPka.columnSpan(self, int, int) -> int

columnViewportPosition(self, int) → int

columnWidth(self, int) → int

commitData(self, QWidget)

commitDataToSelected(editor, index, delegate)

Commit data to all selected cells in the column that is currently being edited.

Parameters

• editor (PyQt5.QtWidgets.QWidget) – The editor being used to enter data

• index (PyQt5.QtCore.QModelIndex) – The index being edited

• delegate (PyQt5.QtWidgets.QAbstractItemDelegate) – The delegate used to create the editor

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

cornerWidget(self) → QWidget

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

createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget

InputEntriesViewPka.currentChanged(self, QModelIndex, QModelIndex)

currentIndex(self) → QModelIndex

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

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

defaultDropAction(self) → Qt.DropAction

deleteLater(self)

depth(self) → int

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

destroyed

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

devType(self) → int

devicePixelRatio(self) → int

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

dirtyRegionOffset(self) → QPoint

disconnect(self)

disconnectNotify(self, QMetaMethod)

doubleClicked

doubleClicked(self, QModelIndex) [signal]

dragDropMode(self) → QAbstractItemView.DragDropMode

dragDropOverwriteMode(self) → bool

dragEnabled(self) → bool

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

drawFrame(self, QPainter)

dropEvent(self, QDropEvent)

dropIndicatorPosition(self) → QAbstractItemView.DropIndicatorPosition

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

edit(self, QModelIndex)

edit(self, QModelIndex, QAbstractItemView.EditTrigger, QEvent) -> bool

editTriggers(self) → QAbstractItemView.EditTriggers

editorDestroyed(self, QObject)

effectiveWinId(self) → sip.voidptr

ensurePolished(self)

enterEvent(self, QEvent)

entered

entered(self, QModelIndex) [signal]

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

executeDelayedItemsLayout(self)

find(sip.voidptr) → QWidget

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]

focusInEvent(self, QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, bool) → bool

focusOutEvent(self, 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

frameRect(self) → QRect

frameShadow(self) → QFrame.Shadow

frameShape(self) → QFrame.Shape

frameSize(self) → QSize

frameStyle(self) → int

frameWidth(self) → int

geometry(self) → QRect

getContentsMargins(self) → Tuple[int, int, int, int]

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

grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape])

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

graphicsEffect(self) → QGraphicsEffect

graphicsProxyWidget(self) → QGraphicsProxyWidget

gridStyle(self) → Qt.PenStyle

hasAutoScroll(self) → bool

hasFocus(self) → bool

hasHeightForWidth(self) → bool

hasMouseTracking(self) → bool

hasTabletTracking(self) → bool

height(self) → int

heightForWidth(self, int) → int

heightMM(self) → int

hide(self)

hideColumn(self, int)

hideEvent(self, QHideEvent)

hideRow(self, int)

horizontalHeader(self) → QHeaderView

horizontalOffset(self) → int

horizontalScrollBar(self) → QScrollBar

horizontalScrollBarPolicy(self) → Qt.ScrollBarPolicy

horizontalScrollMode(self) → QAbstractItemView.ScrollMode

horizontalScrollbarAction(self, int)

horizontalScrollbarValueChanged(self, int)

iconSize(self) → QSize

iconSizeChanged

iconSizeChanged(self, QSize) [signal]

indexAt(self, QPoint) → QModelIndex

indexWidget(self, QModelIndex) → QWidget

inherits(self, str) → bool

initPainter(self, QPainter)

initStyleOption(self, QStyleOptionFrame)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHints

inputMethodQuery(self, Qt.InputMethodQuery) → Any

InputEntriesViewPka.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isColumnHidden(self, int) → bool

isCornerButtonEnabled(self) → bool

isEnabled(self) → bool

isEnabledTo(self, QWidget) → bool

isFullScreen(self) → bool

isHidden(self) → bool

isIndexHidden(self, QModelIndex) → bool

isLeftToRight(self) → bool

isMaximized(self) → bool

isMinimized(self) → bool

isModal(self) → bool

isPersistentEditorOpen(self, QModelIndex) → bool

isRightToLeft(self) → bool

isRowHidden(self, int) → bool

isSignalConnected(self, QMetaMethod) → bool

isSortingEnabled(self) → bool

isVisible(self) → bool

isVisibleTo(self, QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

itemDelegate(self) → QAbstractItemDelegate

itemDelegate(self, QModelIndex) -> QAbstractItemDelegate

itemDelegateForColumn(self, int) → QAbstractItemDelegate

itemDelegateForRow(self, int) → QAbstractItemDelegate

keyPressEvent(self, QKeyEvent)

keyReleaseEvent(self, QKeyEvent)

keyboardGrabber() → QWidget

keyboardSearch(self, str)

killTimer(self, int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, QEvent)

lineWidth(self) → int

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, QWidget, QPoint) → QPoint

mapFromGlobal(self, QPoint) → QPoint

mapFromParent(self, QPoint) → QPoint

mapTo(self, QWidget, QPoint) → QPoint

mapToGlobal(self, QPoint) → QPoint

mapToParent(self, QPoint) → QPoint

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumViewportSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

methodFiltersChanged

metric(self, QPaintDevice.PaintDeviceMetric) → int

midLineWidth(self) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

model(self) → QAbstractItemModel

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(self, QMouseEvent)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

move(self, int, int)

moveCursor(self, QAbstractItemView.CursorAction, Union[Qt.KeyboardModifiers, Qt.KeyboardModifier]) → QModelIndex

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

openPersistentEditor(self, QModelIndex)

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

paintEngine(self) → QPaintEngine

paintEvent(self, QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

physicalDpiX(self) → int

physicalDpiY(self) → int

pos(self) → QPoint

pressed

pressed(self, QModelIndex) [signal]

previousInFocusChain(self) → QWidget

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.

raise_(self)

receivers(self, PYQT_SIGNAL) → int

rect(self) → QRect

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeEventFilter(self, QObject)

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

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

reset(self)

resetBasisOfSelectedRows()

Reset the basis set of the currently selected rows.

resetHorizontalScrollMode(self)

resetTheoryOfSelectedRows()

Reset the theory level of the currently selected rows.

resetVerticalScrollMode(self)

resize(self, QSize)

resize(self, int, int)

resizeColumnToContents(self, int)

resizeColumnsToContents(self)

resizeEvent(self, QResizeEvent)

resizeRowToContents(self, int)

resizeRowsToContents(self)

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool

rootIndex(self) → QModelIndex

rowAt(self, int) → int

InputEntriesViewPka.rowCountChanged(self, int, int)

rowHeight(self, int) → int

InputEntriesViewPka.rowMoved(self, int, int, int)

InputEntriesViewPka.rowResized(self, int, int, int)

InputEntriesViewPka.rowSpan(self, int, int) -> int

rowViewportPosition(self, int) → int

InputEntriesViewPka.rowsAboutToBeRemoved(self, QModelIndex, int, int)

InputEntriesViewPka.rowsInserted(self, QModelIndex, int, int)

saveGeometry(self) → QByteArray

scheduleDelayedItemsLayout(self)

InputEntriesViewPka.scroll(self, int, int)

scroll(self, int, int, QRect)

scrollBarWidgets(self, Union[Qt.Alignment, Qt.AlignmentFlag]) → List[QWidget]

InputEntriesViewPka.scrollContentsBy(self, int, int)

InputEntriesViewPka.scrollDirtyRegion(self, int, int)

scrollTo(self, QModelIndex, hint: QAbstractItemView.ScrollHint = QAbstractItemView.EnsureVisible)

scrollToBottom(self)

scrollToTop(self)

selectAll(self)

selectColumn(self, int)

selectRow(self, int)

selectedIndexes(self) → List[QModelIndex]

selectionBehavior(self) → QAbstractItemView.SelectionBehavior

InputEntriesViewPka.selectionChanged(self, QItemSelection, QItemSelection)

selectionCommand(index, event=None)

Don’t update the current selection when using the keyboard to navigate or when clicking on a selected editable item.

Parameters

• index (PyQt5.QtCore.QModelIndex) – The newly selected index

• event (PyQt5.QtCore.QEvent) – The event that triggered the index change

Returns

A flag describing how the selection should be updated

Return type

int

selectionContainsNonDefaultBasisSets()

Returns

True if the current selection contains a non-default basis set, False otherwise.

Return type

bool

selectionContainsNonDefaultMethod()

Returns

True if the current selection contains a non-default theory level, False otherwise.

Return type

bool

selectionMode(self) → QAbstractItemView.SelectionMode

selectionModel(self) → QItemSelectionModel

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAlternatingRowColors(self, bool)

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

setAutoFillBackground(self, bool)

setAutoScroll(self, bool)

setAutoScrollMargin(self, int)

setBackgroundRole(self, QPalette.ColorRole)

InputEntriesViewPka.setBaseSize(self, int, int)

setBaseSize(self, QSize)

setColumnHidden(self, int, bool)

InputEntriesViewPka.setColumnWidth(self, int, int)

InputEntriesViewPka.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

setCornerButtonEnabled(self, bool)

setCornerWidget(self, QWidget)

setCurrentIndex(self, QModelIndex)

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

setDefaultDropAction(self, Qt.DropAction)

setDirtyRegion(self, QRegion)

setDisabled(self, bool)

setDragDropMode(self, QAbstractItemView.DragDropMode)

setDragDropOverwriteMode(self, bool)

setDragEnabled(self, bool)

setDropIndicatorShown(self, bool)

setEditTriggers(self, Union[QAbstractItemView.EditTriggers, QAbstractItemView.EditTrigger])

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setFrameRect(self, QRect)

setFrameShadow(self, QFrame.Shadow)

setFrameShape(self, QFrame.Shape)

setFrameStyle(self, int)

setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

setGraphicsEffect(self, QGraphicsEffect)

setGridStyle(self, Qt.PenStyle)

setHidden(self, bool)

setHorizontalHeader(self, QHeaderView)

setHorizontalScrollBar(self, QScrollBar)

setHorizontalScrollBarPolicy(self, Qt.ScrollBarPolicy)

setHorizontalScrollMode(self, QAbstractItemView.ScrollMode)

setIconSize(self, QSize)

setIndexWidget(self, QModelIndex, QWidget)

setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])

setItemDelegate(self, QAbstractItemDelegate)

setItemDelegateForColumn(column, delegate, connect_selected=False)

Set the delegate for the specified column. Note that this function adds the optional connect_selected argument not present in the QTableView function.

Parameters

• column (int) – The column to set the delegate for

• delegate (PyQt5.QtWidgets.QAbstractItemDelegate) – The delegate to set

• connect_selected (bool) – If True, the delegate’s commitDataToSelected signal will be connected

setItemDelegateForRow(self, int, QAbstractItemDelegate)

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLineWidth(self, int)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)

InputEntriesViewPka.setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)

setMidLineWidth(self, int)

setMinimumHeight(self, int)

InputEntriesViewPka.setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)

setModel(model)

After setting the model, resize the columns using SAMPLE_DATA and the header data provided by the model

See Qt documentation for an explanation of arguments

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

setProperty(self, str, Any) → bool

setRootIndex(self, QModelIndex)

InputEntriesViewPka.setRowHeight(self, int, int)

setRowHidden(self, int, bool)

setSampleData(new_sample_data)

Sets SAMPLE_DATA to new_sample_data and updates column widths if model is set.

Parameters

new_sample_data (dict) – The new sample data

setSelection(self, QRect, Union[QItemSelectionModel.SelectionFlags, QItemSelectionModel.SelectionFlag])

setSelectionBehavior(self, QAbstractItemView.SelectionBehavior)

setSelectionMode(self, QAbstractItemView.SelectionMode)

setSelectionModel(self, QItemSelectionModel)

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

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

setShowGrid(self, bool)

setSizeAdjustPolicy(self, QAbstractScrollArea.SizeAdjustPolicy)

InputEntriesViewPka.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setSortingEnabled(self, bool)

InputEntriesViewPka.setSpan(self, int, int, int, int)

setState(self, QAbstractItemView.State)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

setTabKeyNavigation(self, bool)

InputEntriesViewPka.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setTextElideMode(self, Qt.TextElideMode)

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setVerticalHeader(self, QHeaderView)

setVerticalScrollBar(self, QScrollBar)

setVerticalScrollBarPolicy(self, Qt.ScrollBarPolicy)

setVerticalScrollMode(self, QAbstractItemView.ScrollMode)

setViewport(self, QWidget)

InputEntriesViewPka.setViewportMargins(self, int, int, int, int)

setViewportMargins(self, QMargins)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

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

setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

setWindowTitle(self, str)

setWordWrap(self, bool)

setupViewport(self, QWidget)

sharedPainter(self) → QPainter

show(self)

showColumn(self, int)

showDropIndicator(self) → bool

showEvent(self, QShowEvent)

showFullScreen(self)

showGrid(self) → bool

showMaximized(self)

showMinimized(self)

showNormal(self)

showRow(self, int)

showToolTip(index)

Show the tool tip for the specified index in response to the model emitting a show_tool_tip signal. (Note that this function has nothing to do with tool tips being shown when the user hovers over a cell.)

Parameters

index (PyQt5.QtCore.QModelIndex) – The index to show the tool tip for

signalsBlocked(self) → bool

size(self) → QSize

sizeAdjustPolicy(self) → QAbstractScrollArea.SizeAdjustPolicy

sizeHint()

Provide a size hint that requests the full width of the table.

See Qt documentation for an explanation of arguments and return value

sizeHintForColumn(col_num)

Provide a size hint for the specified column using SAMPLE_DATA. Note that this method does not take header width into account as the header width is already accounted for in resizeColumnToContents.

See Qt documentation for an explanation of arguments and return value

sizeHintForIndex(self, QModelIndex) → QSize

sizeHintForRow(self, int) → int

sizeIncrement(self) → QSize

sizePolicy(self) → QSizePolicy

sortByColumn(self, int, Qt.SortOrder)

stackUnder(self, QWidget)

startDrag(self, Union[Qt.DropActions, Qt.DropAction])

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

state(self) → QAbstractItemView.State

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

statusTip(self) → str

style(self) → QStyle

styleSheet(self) → str

tabKeyNavigation(self) → bool

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

textElideMode(self) → Qt.TextElideMode

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

tr(self, str, disambiguation: str = None, n: int = - 1) → str

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QModelIndex)

updateEditorData(self)

updateEditorGeometries(self)

updateGeometries(self)

updateGeometry(self)

updateMicroFocus(self)

updatesEnabled(self) → bool

verticalHeader(self) → QHeaderView

verticalOffset(self) → int

verticalScrollBar(self) → QScrollBar

verticalScrollBarPolicy(self) → Qt.ScrollBarPolicy

verticalScrollMode(self) → QAbstractItemView.ScrollMode

verticalScrollbarAction(self, int)

verticalScrollbarValueChanged(self, int)

viewOptions(self) → QStyleOptionViewItem

viewport(self) → QWidget

viewportEntered

viewportEntered(self) [signal]

viewportEvent(self, QEvent) → bool

viewportMargins(self) → QMargins

viewportSizeHint(self) → QSize

visibleRegion(self) → QRegion

visualRect(self, QModelIndex) → QRect

visualRegionForSelection(self, QItemSelection) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowFlags

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowStates

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

wordWrap(self) → bool

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.SmartsPageModel(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

Model for a single page which contains the a single smarts string and single atom position index.

atom_pos

smarts

DataClass

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

__init__(default_value=<object object>, _param_type=<object object>, **kwargs)

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

classmethod addSubParam(name, param, update_owner=True)

atom_posChanged

atom_posReplaced

blockSignals(self, bool) → bool

block_signal_propagation()

childEvent(self, QChildEvent)

children(self) → List[QObject]

classmethod configureParam()

Override this class method to set up the abstract param class (e.g. setParamReference on child params.)

connectNotify(self, QMetaMethod)

customEvent(self, QEvent)

classmethod defaultValue(*args, **kwargs)

deleteLater(self)

destroyed

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

disconnect(self)

disconnectNotify(self, QMetaMethod)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

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]

classmethod fromJson(json_obj)

A factory method which constructs a new object from a given dict loaded from a json string or file.

Parameters

json_obj (dict) – A json-loaded dictionary to create an object from.

Returns

An instance of this class.

Return type

cls

classmethod fromJsonImplementation(json_dict)

Sets the value of this compound param value object from a JSON dict.

Warning

This should never be called directly.

getAbstractParam(*args, **kwargs)

classmethod getJsonBlacklist()

Override to customize what params are serialized.

Implementations should return a list of abstract params that should be omitted from serialization.

..NOTE

Returned abstract params must be direct child params of cls, e.g. cls.name, not cls.coord.x.

classmethod getParamSignal(*args, **kwargs)

classmethod getParamValue(*args, **kwargs)

classmethod getSubParam(name)

Get the value of a subparam using the string name:

c = Coord()
assert c.getSubParam('x') == 0

Note

Using the string name to accss params is generally discouraged, but can be useful for serializing/deserializing param data.

Parameters

name (str) – The name of the subparam to get the value for.

classmethod getSubParams()

Return a dictionary mapping subparam names to their values.

getTypeHint()

get_version()

Method to get the version of a particular object. Defaults to the current version of mmshare. This class can be overridden for custom versioning behavior.

inherits(self, str) → bool

initAbstract()

initConcrete()

Override to customize initialization of concrete params.

initializeValue()

Override to dynamically set up the default value of the param. Useful for default values that are determined at runtime. This is called any time the param is reset.

installEventFilter(self, QObject)

classmethod isAbstract()

Whether the param is an “abstract” param.

isDefault(*args, **kwargs)

isSignalConnected(self, QMetaMethod) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

killTimer(self, int)

metaObject(self) → QMetaObject

moveToThread(self, QThread)

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

classmethod owner()

Get the owner of the param:

# Can be called on an abstract param:
assert Coord.x.owner() == Coord

# ...or on an instance of a CompoundParam
a = Atom()
assert a.coord.owner() == a

classmethod ownerChain()

Returns a list of param owners starting from the toplevel param and ending with self. Examples:

foo.bar.atom.coord.ownerChain() will return [foo, bar, atom, coord] where every item is a concrete param.

Foo.bar.atom.coord.x.ownerChain() will return [Foo, Foo.bar, Foo.atom.coord, Foo.atom.coord.x] where every item is an abstract params.

classmethod paramName()

Get the name of the param:

# Can be called on an abstract param:
print(Coord.x.paramName()) # 'x'

# ...or on an instance of a CompoundParam
a = Atom()
a.coord.paramName() # 'coord'

parent(self) → QObject

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

removeEventFilter(self, QObject)

reset(*args, **kwargs)

sender(self) → QObject

senderSignalIndex(self) → int

setObjectName(self, str)

classmethod setParamValue(*args, **kwargs)

setParent(self, QObject)

setProperty(self, str, Any) → bool

classmethod setReference(param1, param2)

Call this class method from configureParam to indicate that two params should be kept in sync. The initial values will start with the default value of param1. Example:

class Square(CompoundParam):
    width: float = 5
    height: float = 10

    @classmethod
    def configureParam(cls):
        super().configureParam()
        cls.setReference(cls.width, cls.height)

square = Square()
assert square.width == square.height == 5 # Default value of width
                                          # takes priority
square.height = 7
assert square.width == square.height == 7
square.width = 6
assert square.width == square.height == 6

Parameters

• param1 – The first abstract param to keep synced

• param2 – The second abstract param. After instantiation, this param will take on the value of param1.

setValue(*args, **kwargs)

signalsBlocked(self) → bool

skip_eq_check()

smartsChanged

smartsReplaced

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

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

thread(self) → QThread

timerEvent(self, QTimerEvent)

toDict(*args, **kwargs)

toJson(_mark_version=True)

Create and returns a data structure made up of jsonable items.

Return type

An instance of one the classes from NATIVE_JSON_DATATYPES

toJsonImplementation(*args, **kwargs)

Abstract method that must be defined by all derived classes. Converts an instance of the derived class into a jsonifiable object.

Returns

A dict made up of JSON native datatypes or Jsonable objects. See the link below for a table of such types. https://docs.python.org/2/library/json.html#encoders-and-decoders

tr(self, str, disambiguation: str = None, n: int = - 1) → str

valueChanged

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.PkaPage(*args, **kwargs)

Bases: schrodinger.models.mappers.MapperMixin, schrodinger.ui.qt.basewidgets.BaseWidget

model_class

alias of SmartsPageModel

ui_module = <module 'schrodinger.application.jaguar.gui.ui.pka_smarts_page_ui' from '/scr/buildbot/savedbuilds/2021-1/NB/build-146/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/pka_smarts_page_ui.py'>

initSetUp()

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

updateSpinBoxLimits()

Update limits of atom position spin box to reflect the number of atoms in the SMARTS string

defineMappings()

Override this in the subclass to define mappings. Should return a list of tuples [(<target>, <param>)]. Targets can be

1. a basic widget, like QLineEdit or QComboBox

2. a custom object that inherits MapperMixin or TargetMixin

3. a TargetSpec instance

4. a slot

For common widgets, standard signals and getter/setter methods will be used, as defined in mappers._get_default_access_names().

For more fine-grained custom control, instantiate a TargetSpec object, which allows custom setters, getters, and signals to be specified.

Supplying a slot as the first element of the tuple is equivalent to providing TargetSpec(slot=my_slot).

Note that all target slots are triggered on setModel() as well as in response to the specified signal.

The param is an abstract param reference, e.g. MyModel.my_param.

Example:

def defineMappings(self):
    combo = self.style_combo
    return [(self.name_le, MyModel.name),
            (TargetSpec(combo,
                    getter=combo.currentText,
                    setter=combo.setCurrentText), MyModel.style),
            (self.coord_widget, MyModel.coord),
            (self._onASLTextChanged, MyModel.asl_text)]

getFromSelection()

Get smarts from selected atoms in workspace and add it to the current page

class BtnPos(value)

Bases: enum.IntEnum

An enumeration.

Left = 0

Middle = 1

Right = 2

DrawChildren = 2

DrawWindowBackground = 1

IgnoreMask = 4

class PaintDeviceMetric

Bases: int

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

Bases: int

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__(*args, **kwargs)

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

SHOW_AS_WINDOW = False

class StdBtn(value)

Bases: enum.IntEnum

An enumeration.

Ok = 0

Cancel = 1

Reset = 2

Help = 3

__init__(*args, **kwargs)

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

acceptDrops(self) → bool

property accepted

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, QActionEvent)

actions(self) → List[QAction]

activateWindow(self)

addAction(self, QAction)

addActions(self, Iterable[QAction])

adjustSize(self)

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

close(self) → bool

closeEvent(event)

Ensures proper handling of OK, Cancel, and [X] button clicks

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

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

createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

debug()

deleteLater(self)

depth(self) → int

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

destroyed

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

devType(self) → int

devicePixelRatio(self) → int

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(self)

disconnectNotify(self, QMetaMethod)

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → sip.voidptr

ensurePolished(self)

enterEvent(self, QEvent)

error(*args, **kwargs)

Shows a popup error message box. For parameter documentation see messagebox.MessageBox.

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(sip.voidptr) → QWidget

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]

focusInEvent(self, QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, bool) → bool

focusOutEvent(self, 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

forgetMessageBoxResponse(key)

Forgets any previously saved response that was stored via a save_response_key.

Parameters

key – the key for the response to forget

frameGeometry(self) → QRect

frameSize(self) → QSize

geometry(self) → QRect

getContentsMargins(self) → Tuple[int, int, int, int]

getModel()

getSignalsAndSlots(model)

Override this method to specify signal and slot pairs that need to be connected/disconnected whenever the model instance is switched using setModel. The model instance is provided as an argument so that instance-specific signals can be used, but any pairs of signals and slots may be returned from this method.

Returns

a list of 2-tuples where each tuple is a signal, slot pair

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

grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape])

grabShortcut(self, 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, int) → int

heightMM(self) → int

hide(self)

hideEvent(self, QHideEvent)

info(*args, **kwargs)

Shows a popup information message box. For parameter documentation see messagebox.MessageBox.

inherits(self, str) → bool

initFinalize()

Suggested subclass use: perform any remaining initialization.

initLayOut()

@overrides: widgetmixins.InitMixin

initPainter(self, QPainter)

initSetDefaults()

@overrides: widgetmixins.InitMixin

initSetOptions()

Suggested subclass use: set instance variables, excluding layouts and subwidgets.

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHints

inputMethodQuery(self, Qt.InputMethodQuery) → Any

PkaPage.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isEnabled(self) → bool

isEnabledTo(self, 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, QMetaMethod) → bool

isVisible(self) → bool

isVisibleTo(self, QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, QKeyEvent)

keyReleaseEvent(self, QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, QEvent)

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

makeInitialModel()

mapFrom(self, QWidget, QPoint) → QPoint

mapFromGlobal(self, QPoint) → QPoint

mapFromParent(self, QPoint) → QPoint

mapTo(self, QWidget, QPoint) → QPoint

mapToGlobal(self, QPoint) → QPoint

mapToParent(self, QPoint) → QPoint

mappedParams()

Return a list of the abstract params that are mapped to.

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

metric(self, QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

property model

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(self, QMouseEvent)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

paintEngine(self) → QPaintEngine

paintEvent(self, 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, 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.

question(*args, **kwargs)

Shows a popup question message box. For parameter documentation see messagebox.QuestionMessageBox.

raise_(self)

receivers(self, PYQT_SIGNAL) → int

rect(self) → QRect

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeEventFilter(self, QObject)

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

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

reportValidation(results)

Present validation messages to the user. This is an implmentation of the ValidationMixin interface and does not need to be called directly.

This method assumes that error and question methods have been defined in the subclass, as in e.g. widget_mixins.MessageBoxMixin.

Parameters

results (validation.ValidationResults) – Set of validation results generated by validate

Returns

if True, there were no validation errors and the user decided to continue despite any warnings. If False, there was at least one validation error or the user decided to abort when faced with a warning.

resetMappedParams()

resize(self, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool

run(blocking=False, modal=False, finished_callback=None)

Show this widget, while optionally blocking, making the widget window modal, and registering a callback for when the widget is closed again.

Parameters

• blocking (bool) – if True, block progress in the calling method until the widget is closed again.

• modal (bool) – if True, open this widget as window modal. Otherwise, open this widget as nonmodal.

• finished_callback (a callable object) – an object that will be called with no arguments when this widget is closed.

runAllSlots()

runValidation(silent=False, validate_children=True, stop_on_fail=True)

Runs validation and reports the results (unless run silently).

Parameters

• silent (bool) – run without any reporting (i.e. error messages to the user). This is useful if we want to programmatically test validity. Changes return value of this method from ValidationResults to a boolean.

• validate_children (bool) – run validation on all child objects. See _validateChildren for documentation on what this entails.

• stop_on_fail (bool) – stop validation when first failure is encountered

Returns

if silent is False, returns the validation results. If silent is True, returns a boolean generated by reportValidation.

Return type

ValidationResults or bool

saveGeometry(self) → QByteArray

PkaPage.scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

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

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

PkaPage.setBaseSize(self, int, int)

setBaseSize(self, QSize)

PkaPage.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

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

setDefaults()

@overrides: af2.App

setDisabled(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)

PkaPage.setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)

setMinimumHeight(self, int)

PkaPage.setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)

setModel(model)

Sets the model object for the mapper. Disconnects the old model, if one is set, and connects the new model. Pass in None to have no model set.

Parameters

model – the model instance or None

setModelWithoutSlots(model)

This is called when this MapperMixin is a sub-widget of a parent MapperMixin. Since the slots will all be called at the end of the parent setModel, they shouldn’t be called during the sub-widget’s setModel.

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

setProperty(self, str, Any) → bool

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

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

PkaPage.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

PkaPage.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setVisible(self, bool)

setWhatsThis(self, str)

setWidgetLayout()

Set the widget layout

setWindowFilePath(self, str)

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

setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

setWindowFlagsForRun()

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

setWindowTitle(self, str)

setting_model()

sharedPainter(self) → QPainter

show()

Override the show method to clear and previous value of self.accepted

showEvent(self, QShowEvent)

showFullScreen(self)

showMaximized(self)

showMessageBox(*args, **kwargs)

Shows a popup message box. For parameter documentation see messagebox.MessageBox.

showMinimized(self)

showNormal(self)

signalsBlocked(self) → bool

size(self) → QSize

sizeHint(self) → QSize

sizeIncrement(self) → QSize

sizePolicy(self) → QSizePolicy

stackUnder(self, QWidget)

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

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

statusTip(self) → str

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

tr(self, str, disambiguation: str = None, n: int = - 1) → str

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) update(self, QRegion) update(self, int, int, int, int)

updateGeometry(self)

updateMicroFocus(self)

updatesEnabled(self) → bool

visibleRegion(self) → QRegion

warning(*args, **kwargs)

Shows a popup warning message box. For parameter documentation see messagebox.MessageBox.

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowFlags

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowStates

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.SmartsSelector(parent)

Bases: schrodinger.ui.qt.pop_up_widgets.PopUp, schrodinger.ui.qt.basewidgets.BaseWidget

A popup widget that allows users to specify any number of SMARTS strings to specify pka atoms as well as an atom position which specifies the atom in the SMARTS

closed

ui_module = <module 'schrodinger.application.jaguar.gui.ui.define_smarts_panel_ui' from '/scr/buildbot/savedbuilds/2021-1/NB/build-146/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/define_smarts_panel_ui.py'>

setup()

Needs to be implemented for PopUp widgets

initSetUp()

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

addPage()

Add an additional page for specifying SMARTS

removeCurrentPage()

Remove the current page. If there was only one page before removing, add another after so there is always one page.

next()

Show next page of stacked widget

back()

Show previous page of stacked widget

updatePagination()

Enable or disable forward and back button based on current page index and number of pages and update label indicating current page

getModels()

Get the models for the Smarts Pages

Returns

A list of the models

Return type

list(SmartsPageModel)

closeEvent(self, QCloseEvent)

Box = 1

class BtnPos(value)

Bases: enum.IntEnum

An enumeration.

Left = 0

Middle = 1

Right = 2

DrawChildren = 2

DrawWindowBackground = 1

HLine = 4

IgnoreMask = 4

NoFrame = 0

class PaintDeviceMetric

Bases: int

Panel = 2

PdmDepth = 6

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDpiX = 7

PdmDpiY = 8

PdmHeight = 2

PdmHeightMM = 4

PdmNumColors = 5

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmWidth = 1

PdmWidthMM = 3

Plain = 16

Raised = 32

class RenderFlag

Bases: int

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__(*args, **kwargs)

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

SHOW_AS_WINDOW = False

class Shadow

Bases: int

Shadow_Mask = 240

class Shape

Bases: int

Shape_Mask = 15

class StdBtn(value)

Bases: enum.IntEnum

An enumeration.

Ok = 0

Cancel = 1

Reset = 2

Help = 3

class StyleMask

Bases: int

StyledPanel = 6

Sunken = 48

VLine = 5

WinPanel = 3

__init__(parent)

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

acceptDrops(self) → bool

property accepted

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, QActionEvent)

actions(self) → List[QAction]

activateWindow(self)

addAction(self, QAction)

addActions(self, Iterable[QAction])

adjustSize(self)

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

close(self) → bool

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

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

createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

dataChanged

debug()

deleteLater(self)

depth(self) → int

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

destroyed

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

devType(self) → int

devicePixelRatio(self) → int

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(self)

disconnectNotify(self, QMetaMethod)

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

drawFrame(self, QPainter)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → sip.voidptr

ensurePolished(self)

enterEvent(self, QEvent)

error(*args, **kwargs)

Shows a popup error message box. For parameter documentation see messagebox.MessageBox.

estimateMaxHeight()

Return an estimate of the maximum allowable height of this pop up. This estimate is used to ensure that the pop up is positioned within the window. The default implementation uses the current size hint. Subclasses can reimplement this function if they can calculate a more accurate allowable height. This is typically only applicable if the pop up is likely to change size.

Returns

The maximum allowable height

Return type

int

estimateMaxWidth()

Return an estimate of the maximum allowable width of this pop up. This estimate is used to ensure that the pop up is positioned within the window. The default implementation uses the current size hint. Subclasses can reimplement this function if they can calculate a more accurate allowable width. This is typically only applicable if the pop up is likely to change size.

Returns

The maximum allowable width

Return type

int

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(sip.voidptr) → QWidget

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]

focusInEvent(self, QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, bool) → bool

focusOutEvent(self, 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

forgetMessageBoxResponse(key)

Forgets any previously saved response that was stored via a save_response_key.

Parameters

key – the key for the response to forget

frameGeometry(self) → QRect

frameRect(self) → QRect

frameShadow(self) → QFrame.Shadow

frameShape(self) → QFrame.Shape

frameSize(self) → QSize

frameStyle(self) → int

frameWidth(self) → int

geometry(self) → QRect

getContentsMargins(self) → Tuple[int, int, int, int]

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

grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape])

grabShortcut(self, 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, int) → int

heightMM(self) → int

hide(self)

hideEvent(event)

Emit a signal every time this pop up is hidden.

info(*args, **kwargs)

Shows a popup information message box. For parameter documentation see messagebox.MessageBox.

inherits(self, str) → bool

initFinalize()

Suggested subclass use: perform any remaining initialization.

initLayOut()

Create a vertical layout for the widget (widget_layout) and populate it with two vertical sub-layouts: main_layout and bottom_layout.

If the user has specified the ui data member, insert the resultant ui_widget into main_layout.

If the widget already has a layout defined, this method will produce a warning (but not a traceback). main_layout and bottom_layout will be inserted into the existing widget layout, which will not be the same as widget_layout. It is therefore recommended that this mixin is used only with widgets that do not already have a layout.

Suggested subclass use: create, initialize, and populate layouts.

initPainter(self, QPainter)

initSetDefaults()

Set widget to its default state. If the widget uses a model/mapper, it’s preferable to reset the widget state by resetting the model.

initSetOptions()

Suggested subclass use: set instance variables, excluding layouts and subwidgets.

initStyleOption(self, QStyleOptionFrame)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHints

inputMethodQuery(self, Qt.InputMethodQuery) → Any

SmartsSelector.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

installPopUpEventFilter(event_filter)

Install the provided event filter on all widgets within this pop up that can receive focus.

Note

This function only installs the event filter on immediate children of this widget. As a result, keyboard events on grandchildren (or later descendant) widgets will not be handled properly. If this causes issues, the implementation will have to be modified.

Parameters

event_filter (_BasisSelectorPopUpEventFilter) – The event filter to install

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isEnabled(self) → bool

isEnabledTo(self, 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, QMetaMethod) → bool

isVisible(self) → bool

isVisibleTo(self, QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, QKeyEvent)

keyReleaseEvent(self, QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, QEvent)

lineEditUpdated(text)

Update this pop up in response to the user changing the line edit text. Note that, by default, this widget will not be able to send signals during execution of this method. This prevents an infinite loop of PopUp.lineEditUpdated and LineEditWithPopUp.popUpUpdated. To modify this behavior, subclass LineEditWithPopUp and reimplement LineEditWithPopUp.popUpUpdated.

Parameters

text (str) – The current text of the line edit

lineWidth(self) → int

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, QWidget, QPoint) → QPoint

mapFromGlobal(self, QPoint) → QPoint

mapFromParent(self, QPoint) → QPoint

mapTo(self, QWidget, QPoint) → QPoint

mapToGlobal(self, QPoint) → QPoint

mapToParent(self, QPoint) → QPoint

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

metric(self, QPaintDevice.PaintDeviceMetric) → int

midLineWidth(self) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(self, QMouseEvent)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

paintEngine(self) → QPaintEngine

paintEvent(self, QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

physicalDpiX(self) → int

physicalDpiY(self) → int

popUpResized

pos(self) → QPoint

previousInFocusChain(self) → QWidget

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.

question(*args, **kwargs)

Shows a popup question message box. For parameter documentation see messagebox.QuestionMessageBox.

raise_(self)

receivers(self, PYQT_SIGNAL) → int

rect(self) → QRect

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeEventFilter(self, QObject)

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

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

reportValidation(results)

Present validation messages to the user. This is an implmentation of the ValidationMixin interface and does not need to be called directly.

This method assumes that error and question methods have been defined in the subclass, as in e.g. widget_mixins.MessageBoxMixin.

Parameters

results (validation.ValidationResults) – Set of validation results generated by validate

Returns

if True, there were no validation errors and the user decided to continue despite any warnings. If False, there was at least one validation error or the user decided to abort when faced with a warning.

resize(self, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool

run(blocking=False, modal=False, finished_callback=None)

Show this widget, while optionally blocking, making the widget window modal, and registering a callback for when the widget is closed again.

Parameters

• blocking (bool) – if True, block progress in the calling method until the widget is closed again.

• modal (bool) – if True, open this widget as window modal. Otherwise, open this widget as nonmodal.

• finished_callback (a callable object) – an object that will be called with no arguments when this widget is closed.

runValidation(silent=False, validate_children=True, stop_on_fail=True)

Runs validation and reports the results (unless run silently).

Parameters

• silent (bool) – run without any reporting (i.e. error messages to the user). This is useful if we want to programmatically test validity. Changes return value of this method from ValidationResults to a boolean.

• validate_children (bool) – run validation on all child objects. See _validateChildren for documentation on what this entails.

• stop_on_fail (bool) – stop validation when first failure is encountered

Returns

if silent is False, returns the validation results. If silent is True, returns a boolean generated by reportValidation.

Return type

ValidationResults or bool

saveGeometry(self) → QByteArray

SmartsSelector.scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

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

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

SmartsSelector.setBaseSize(self, int, int)

setBaseSize(self, QSize)

SmartsSelector.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

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

setDisabled(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setFrameRect(self, QRect)

setFrameShadow(self, QFrame.Shadow)

setFrameShape(self, QFrame.Shape)

setFrameStyle(self, int)

setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLineWidth(self, int)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)

SmartsSelector.setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)

setMidLineWidth(self, int)

setMinimumHeight(self, int)

SmartsSelector.setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

setProperty(self, str, Any) → bool

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

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

SmartsSelector.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

SmartsSelector.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setVisible(self, bool)

setWhatsThis(self, str)

setWidgetLayout()

Set the widget layout

setWindowFilePath(self, str)

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

setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

setWindowFlagsForRun()

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

setWindowTitle(self, str)

sharedPainter(self) → QPainter

show(self)

showEvent(event)

Emit a signal every time this pop up is shown.

showFullScreen(self)

showMaximized(self)

showMessageBox(*args, **kwargs)

Shows a popup message box. For parameter documentation see messagebox.MessageBox.

showMinimized(self)

showNormal(self)

signalsBlocked(self) → bool

size(self) → QSize

sizeHint(self) → QSize

sizeIncrement(self) → QSize

sizePolicy(self) → QSizePolicy

stackUnder(self, QWidget)

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

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

statusTip(self) → str

style(self) → QStyle

styleSheet(self) → str

subWidgetHasFocus()

Return True if any widget within the pop up has focus. False otherwise.

Note

Note that combo boxes have various list view and frame children that can receive focus (and which of these widgets can receive focus varies by OS). As a result, we check the full ancestry of the focus widget here rather than just checking it’s parent. Also note that we can’t use Qt’s isAncestorOf() function to check ancestry, since combo box drop downs are considered to be their own window and isAncestorOf() requires ancestors to be part of the same window.

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

tr(self, str, disambiguation: str = None, n: int = - 1) → str

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) update(self, QRegion) update(self, int, int, int, int)

updateGeometry(self)

updateMicroFocus(self)

updatesEnabled(self) → bool

visibilityChanged

visibleRegion(self) → QRegion

warning(*args, **kwargs)

Shows a popup warning message box. For parameter documentation see messagebox.MessageBox.

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowFlags

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowStates

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.SmartsSelectorButton(parent)

Bases: schrodinger.ui.qt.pop_up_widgets.ToolButtonWithPopUp

A tool button that opens the Smarts Selector when pressed

__init__(parent)

Parameters

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

getModels()

Get the list of models for each SMARTS page

Returns

The list of moels for each SMARTS page

Return type

list(SmartsPageModel)

showSmartsSelector()

Show the popup. This gets called by the input tab to manually show the popup

ALIGN_AUTO = 4

ALIGN_BOTTOM = 1

ALIGN_LEFT = 3

ALIGN_RIGHT = 2

ALIGN_TOP = 0

DelayedPopup = 0

DrawChildren = 2

DrawWindowBackground = 1

IgnoreMask = 4

InstantPopup = 2

MenuButtonPopup = 1

class PaintDeviceMetric

Bases: int

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

Bases: int

class RenderFlags

Bases: sip.simplewrapper

QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)

__init__(*args, **kwargs)

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

class ToolButtonPopupMode

Bases: int

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, QActionEvent)

actions(self) → List[QAction]

activateWindow(self)

addAction(self, QAction)

addActions(self, Iterable[QAction])

adjustSize(self)

animateClick(self, msecs: int = 100)

arrowType(self) → Qt.ArrowType

autoExclusive(self) → bool

autoFillBackground(self) → bool

autoRaise(self) → bool

autoRepeat(self) → bool

autoRepeatDelay(self) → int

autoRepeatInterval(self) → int

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

checkStateSet(self)

childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFocus(self)

clearMask(self)

click(self)

clicked

clicked(self, checked: bool = False) [signal]

close(self) → bool

closeEvent(self, QCloseEvent)

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

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

createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

defaultAction(self) → QAction

deleteLater(self)

depth(self) → int

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

destroyed

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

devType(self) → int

devicePixelRatio(self) → int

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(self)

disconnectNotify(self, QMetaMethod)

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → sip.voidptr

ensurePolished(self)

enterEvent(self, QEvent)

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(sip.voidptr) → QWidget

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]

focusInEvent(self, QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, bool) → bool

focusOutEvent(self, 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

getContentsMargins(self) → Tuple[int, int, int, int]

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

grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape])

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

graphicsEffect(self) → QGraphicsEffect

graphicsProxyWidget(self) → QGraphicsProxyWidget

group(self) → QButtonGroup

hasFocus(self) → bool

hasHeightForWidth(self) → bool

hasMouseTracking(self) → bool

hasTabletTracking(self) → bool

height(self) → int

heightForWidth(self, int) → int

heightMM(self) → int

hide(self)

hideEvent(self, QHideEvent)

hitButton(self, QPoint) → bool

icon(self) → QIcon

iconSize(self) → QSize

inherits(self, str) → bool

initPainter(self, QPainter)

initStyleOption(self, QStyleOptionToolButton)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHints

inputMethodQuery(self, Qt.InputMethodQuery) → Any

SmartsSelectorButton.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isCheckable(self) → bool

isChecked(self) → bool

isDown(self) → bool

isEnabled(self) → bool

isEnabledTo(self, 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, QMetaMethod) → bool

isVisible(self) → bool

isVisibleTo(self, QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, QKeyEvent)

keyReleaseEvent(self, QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, QEvent)

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, QWidget, QPoint) → QPoint

mapFromGlobal(self, QPoint) → QPoint

mapFromParent(self, QPoint) → QPoint

mapTo(self, QWidget, QPoint) → QPoint

mapToGlobal(self, QPoint) → QPoint

mapToParent(self, QPoint) → QPoint

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

menu(self) → QMenu

metaObject(self) → QMetaObject

metric(self, QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(self, QMouseEvent)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

move(self, int, int)

moveEvent(event)

Update the pop up position and size when the widget is moved

moveToThread(self, QThread)

nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]

nativeParentWidget(self) → QWidget

nextCheckState(self)

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

onClicked()

If the button is clicked, toggle the check state of the button, which should toggle the visibility of the pop up.

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

paintEngine(self) → QPaintEngine

paintEvent(self, QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

physicalDpiX(self) → int

physicalDpiY(self) → int

popUpClosing

popUpUpdated(text)

Whenever the pop up emits the dataChanged signal, update the widget. This function should be implemented in subclasses if required.

Parameters

text (str) – The text emitted with the dataChanged signal

property pop_up_visible

Returns

whether the pop up frame is visible to its parent

Return type

bool

popupMode(self) → QToolButton.ToolButtonPopupMode

pos(self) → QPoint

pressed

pressed(self) [signal]

previousInFocusChain(self) → QWidget

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.

raise_(self)

receivers(self, PYQT_SIGNAL) → int

rect(self) → QRect

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

released

released(self) [signal]

removeAction(self, QAction)

removeEventFilter(self, QObject)

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

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

repaint(self)

repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)

resize(self, QSize)

resize(self, int, int)

resizeEvent(event)

Update the pop up position and size when the widget is resized

restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool

saveGeometry(self) → QByteArray

SmartsSelectorButton.scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setArrowType(self, Qt.ArrowType)

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

setAutoExclusive(self, bool)

setAutoFillBackground(self, bool)

setAutoRaise(self, bool)

setAutoRepeat(self, bool)

setAutoRepeatDelay(self, int)

setAutoRepeatInterval(self, int)

setBackgroundRole(self, QPalette.ColorRole)

SmartsSelectorButton.setBaseSize(self, int, int)

setBaseSize(self, QSize)

setCheckable(self, bool)

setChecked(checked)

Set the button check state, and also alter the pop up visibility. Note that the button should be checked if and only if the pop up is visible, and that changing the visibility of the pop up (e.g. by clicking the button) will also change the check state. :param checked: whether the button should be checked :type checked: bool

SmartsSelectorButton.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

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

setDefaultAction(self, QAction)

setDisabled(self, bool)

setDown(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setGeometry(self, QRect)

setGeometry(self, int, int, int, int)

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setIcon(self, QIcon)

setIconSize(self, QSize)

setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)

SmartsSelectorButton.setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)

setMenu(self, QMenu)

setMinimumHeight(self, int)

SmartsSelectorButton.setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])

setPopUp(pop_up)

Set the pop up widget to the specified pop up widget instance.

setPopUpClass(pop_up_class)

If a pop up class was not specified via the constructor, use this method to set it after the fact. Useful for placing widgets into *.ui files.

setPopupHalign(popup_halign)

Specify whether the pop up should have its right edge aligned with the right edge of the widget (ALIGN_RIGHT), have its left edge aligned with the left edge of the widget (ALIGN_LEFT), or have it’s horizontal alignment determined automatically (ALIGN_AUTO). Note that this setting is moot if the widget is wider than the pop up’s size hint, as the pop up will be extended to the same width as the widget.

Parameters

popup_halign (int) – The desired horizontal alignment of the pop up. Must be one of ALIGN_RIGHT, ALIGN_LEFT, or ALIGN_AUTO.

setPopupMode(self, QToolButton.ToolButtonPopupMode)

setPopupValign(popup_valign)

Specify whether the pop up should appear above (ALIGN_TOP), below (ALIGN_BOTTOM) the widget, or have it’s vertical alignment determined automatically (ALIGN_AUTO).

Parameters

popup_valign (int) – The desired vertical alignment of the pop up. Must be either ALIGN_TOP, ALIGN_BOTTOM, or ALIGN_AUTO.

setProperty(self, str, Any) → bool

setShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int])

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

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

SmartsSelectorButton.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

SmartsSelectorButton.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setText(self, str)

setToolButtonStyle(self, Qt.ToolButtonStyle)

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

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

setWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])

setWindowTitle(self, str)

sharedPainter(self) → QPainter

shortcut(self) → QKeySequence

show(self)

showEvent(self, QShowEvent)

showFullScreen(self)

showMaximized(self)

showMenu(self)

showMinimized(self)

showNormal(self)

signalsBlocked(self) → bool

size(self) → QSize

sizeHint(self) → QSize

sizeIncrement(self) → QSize

sizePolicy(self) → QSizePolicy

stackUnder(self, QWidget)

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

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

statusTip(self) → str

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

text(self) → str

thread(self) → QThread

timerEvent(self, QTimerEvent)

toggle(self)

toggled

toggled(self, bool) [signal]

toolButtonStyle(self) → Qt.ToolButtonStyle

toolTip(self) → str

toolTipDuration(self) → int

tr(self, str, disambiguation: str = None, n: int = - 1) → str

triggered

triggered(self, QAction) [signal]

underMouse(self) → bool

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) update(self, QRegion) update(self, int, int, int, int)

updateGeometry(self)

updateMicroFocus(self)

updatesEnabled(self) → bool

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowFlags

windowHandle(self) → QWindow

windowIcon(self) → QIcon

windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str

windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality

windowOpacity(self) → float

windowRole(self) → str

windowState(self) → Qt.WindowStates

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.AtomSelectionDelegate(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.CommitMultipleDelegate, schrodinger.ui.qt.delegates.DefaultMessageDelegate

A delegate for selecting a pKa atom. The atom name can either be typed into the line edit or selected from the workspace. A tool tip containing instructions will appear when the editor is first open and any time the user hovers their mouse over the editor. If the user clicks on an atom from the wrong structure, the atom will be ignored and a tool tip warning will appear. Clicking on an atom does not close the editor so that the user can immediately pick a different atom if desired. Valid atoms will be immediately added to the model upon clicking.

Variables

set_pka_marker (PyQt5.QtCore.pyqtSignal) –

A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:

• The entry id of the structure to be marked (str)

• List of atoms (schrodinger.structure._StructureAtom) to be marked

MAESTRO_BANNER_REMOVE_H = 'Pick protons to be removed'

MAESTRO_BANNER_ADD_H = 'Pick atoms to add a proton to'

TOOL_TIP_INSTRUCTIONS = 'Click an atom in the workspace to\nset it as the pKa atom or type the\natom name here.'

TOOL_TIP_WRONG_EID = 'The atom you selected is not\npart of this structure.'

set_pka_marker

__init__(parent)

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

createEditor(self, QWidget, QStyleOptionViewItem, QModelIndex) → QWidget

setEditorData(self, QWidget, QModelIndex)

setModelData(editor, model, index)

Set the model data at the appropriate index according to the atoms currently present in the editor. Gets called every time a valid atom is clicked as well as when the delegate is closed (i.e. can only delete atoms upon closing the delegate).

An editor may only add/remove atoms that belong in its own column. I.e. the “Add H+” editor can only add/remove non-hydrogen atoms to the model. Conversely, the “Remove H+” editor may only add/remove hydrogen atoms to the model.

Parameters

• editor (PyQt5.QtWidgets.QLineEdit) – The line edit to enter the atom name into

• model (InputEntriesModelPka) – The table model to edit at the given index.

• index (PyQt5.QtCore.QModelIndex) – The index of the table cell being edited

eventFilter(editor, event)

Make sure that the editor doesn’t close when the user clicks on another window since that will prevent the user from being able to click on an atom.

Parameters

• editor (PyQt5.QtWidgets.QWidget) – The pKa atom line edit

• event – A Qt event

• event – PyQt5.QtCore.QEvent

Note

We don’t need to worry about the case where the user clicks on a different widget in the pKa panel after selecting an atom. Since the editor was the last widget with focus in the pKa panel, it will receive another FocusOut event when the other widget receives focus, and that FocusOut event will cause the editor to close.

EditNextItem = 1

EditPreviousItem = 2

class EndEditHint

Bases: int

FONT = <PyQt5.QtGui.QFont object>

FOREGROUND = <PyQt5.QtGui.QBrush object>

NoHint = 0

RevertModelCache = 4

SubmitModelCache = 3

blockSignals(self, bool) → bool

childEvent(self, QChildEvent)

children(self) → List[QObject]

closeEditor

closeEditor(self, QWidget, hint: QAbstractItemDelegate.EndEditHint = QAbstractItemDelegate.NoHint) [signal]

commitData

commitData(self, QWidget) [signal]

commitDataToSelected

connectNotify(self, QMetaMethod)

customEvent(self, QEvent)

deleteLater(self)

destroyEditor(self, QWidget, QModelIndex)

destroyed

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

disconnect(self)

disconnectNotify(self, QMetaMethod)

displayText(self, Any, QLocale) → str

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

editorEvent(self, QEvent, QAbstractItemModel, QStyleOptionViewItem, QModelIndex) → bool

event(self, QEvent) → bool

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]

helpEvent(self, QHelpEvent, QAbstractItemView, QStyleOptionViewItem, QModelIndex) → bool

inherits(self, str) → bool

initStyleOption(self, QStyleOptionViewItem, QModelIndex)

installEventFilter(self, QObject)

isSignalConnected(self, QMetaMethod) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

itemEditorFactory(self) → QItemEditorFactory

killTimer(self, int)

metaObject(self) → QMetaObject

moveToThread(self, QThread)

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

paint(painter, option, index)

If the DisplayRole data for index is empty, paint the default message instead.

See Qt documentation for an explanation of arguments.

parent(self) → QObject

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

removeEventFilter(self, QObject)

sender(self) → QObject

senderSignalIndex(self) → int

setItemEditorFactory(self, QItemEditorFactory)

setObjectName(self, str)

setParent(self, QObject)

setProperty(self, str, Any) → bool

signalsBlocked(self) → bool

sizeHint(self, QStyleOptionViewItem, QModelIndex) → QSize

sizeHintChanged

sizeHintChanged(self, QModelIndex) [signal]

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

staticMetaObject = <PyQt5.QtCore.QMetaObject object>

thread(self) → QThread

timerEvent(self, QTimerEvent)

tr(self, str, disambiguation: str = None, n: int = - 1) → str

updateEditorGeometry(self, QWidget, QStyleOptionViewItem, QModelIndex)