schrodinger.application.jaguar.gui.basis_selector module

schrodinger.application.jaguar.gui.basis_selector.num_basis_functions(basis_name, struc, per_atom=None, atom_num=None)

Calculate the number of basis functions for the specified structure or atom.

Parameters

• basis_name (str) – The basis name including stars and pluses

• struc (schrodinger.structure.Structure) – The structure

• per_atom (dict or NoneType) – An optional dictionary of {atom index: basis name} for per-atom basis sets

• atom_num (int or NoneType) – The atom index in struc to calculate the number of basis functions for. If given, the number of basis functions will be calculated for a single atom. If not given, the number of basis functions will be calculated for the entire structure.

Returns

A tuple of:

• The number of basis functions for struc (if atom_num is not given) or for atom atom_num (int)

• Are pseudospectral grids available for the specified structure or atom (bool)

Return type

tuple

Note

Either per_atom or atom_num may be given (or neither), but not both.

schrodinger.application.jaguar.gui.basis_selector.generate_description(basis_name, struc, per_atom=None, atom_num=None)

Return a description of the specified basis set applied to the given structure or atom.

Parameters

• basis_name (str) – The basis set name

• struc (schrodinger.structure.Structure) – The structure

• per_atom (dict or NoneType) – An optional dictionary of {atom index: basis name} for per-atom basis sets

• atom_num (int or NoneType) – The atom index in struc to calculate the number of basis functions for. If given, the number of basis functions will be calculated for a single atom. If not given, the number of basis functions will be calculated for the entire structure. Also controls use of NO_PS_MSG vs NO_PS_MSG_ATOMIC.

Returns

A list of four sentences describing the basis set. If a sentence does not apply to the basis set/structure combination, that location in the list will be None.

Return type

list

schrodinger.application.jaguar.gui.basis_selector.combine_sentences(sentences)

Given a list of sentences, combine all non-None sentences.

Parameters

sentences (list) – A list of sentences, where each sentence is either a string ending in a punctuation mark or None

Returns

The combined sentences

Return type

str

schrodinger.application.jaguar.gui.basis_selector.get_basis_display_name(basis)

Return the display name for the specified basis.

Parameters

basis (str) – Basis set to get the display name for.

Returns

The display name for this basis

Return type

str

schrodinger.application.jaguar.gui.basis_selector.get_basis_set_list_items()

Returns

tuple of basis set list items

Return type

tuple(BasisSetListWidgetItem)

class schrodinger.application.jaguar.gui.basis_selector.BasisSelectorLineEdit(parent)

Bases: schrodinger.ui.qt.pop_up_widgets.LineEditWithPopUp

A line edit that can be used to select a basis set. A basis selector pop up will appear whenever this line edit has focus.

__init__(parent)

Parameters

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

• pop_up_class (type) – The class of the pop up widget. Should be a subclass of PopUp.

setBlankBasisAllowed(allowed)

Specify whether a blank basis set is allowed or should result in an “Invalid basis set” warning and a red outline around the line edit.

Parameters

allowed (bool) – True if a blank basis set should be allowed. False if a blank basis set should result in a warning.

textUpdated(text)

Whenever the text in the line edit is changed, update the pop up and the red error outline

Parameters

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

popUpUpdated(basis_name)

Whenever the basis selected in the pop up is changed, update the line edit.

Parameters

basis_name (str) – The basis selected in the pop up

setStructure(struc)

Set the structure to use for determining basis set information and availability

Parameters

struc (schrodinger.structure.Structure) – The structure to use

setStructureAndUpdateBorder(struct)

Set the structure and update the edit border to show whether the current basis set is valid for the structure or not

Parameters

struct (schrodinger.structure.Structure) – The structure to use

setAtomNum(atom_num)

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters

atom_num (int) – The atom index

setPerAtom(per_atom)

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters

atom_num (int) – The atom index

setBasis(basis)

Set the basis to the requested value.

Parameters

basis_full (str or NoneType) – The requested basis. Note that this name may include *’s and +’s.

Raises

ValueError – If the requested basis was not valid. In these cases, the basis set will not be changed.

hasAcceptableInput()

Return True if a basis set has been specified. False otherwise.

isValid()

Return True if a basis set has been specified and the basis set applies to the current structure. False otherwise.

ALIGN_AUTO = 4

ALIGN_BOTTOM = 1

ALIGN_LEFT = 3

ALIGN_RIGHT = 2

ALIGN_TOP = 0

class ActionPosition(value)

Bases: enum.Enum

An enumeration.

LeadingPosition = 0

TrailingPosition = 1

DrawChildren = 2

DrawWindowBackground = 1

class EchoMode(value)

Bases: enum.Enum

An enumeration.

Normal = 0

NoEcho = 1

Password = 2

PasswordEchoOnEdit = 3

IgnoreMask = 4

LeadingPosition = 0

NoEcho = 1

Normal = 0

class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

Password = 2

PasswordEchoOnEdit = 3

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(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

TrailingPosition = 1

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, QActionEvent)

actions(self) → List[QAction]

activateWindow(self)

addAction(self, QAction)

addAction(self, QAction, QLineEdit.ActionPosition) → None

addAction(self, QIcon, QLineEdit.ActionPosition) → QAction

addActions(self, Iterable[QAction])

adjustSize(self)

alignment(self) → Qt.AlignmentFlag

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

backspace(self)

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

BasisSelectorLineEdit.childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clear(self)

clearFocus(self)

clearMask(self)

close(self) → bool

closeEvent(self, QCloseEvent)

colorCount(self) → int

completer(self) → QCompleter

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

copy(self)

create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

createStandardContextMenu(self) → QMenu

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

cursor(self) → QCursor

cursorBackward(self, bool, steps: int = 1)

cursorForward(self, bool, steps: int = 1)

cursorMoveStyle(self) → Qt.CursorMoveStyle

cursorPosition(self) → int

cursorPositionAt(self, QPoint) → int

cursorPositionChanged

cursorPositionChanged(self, int, int) [signal]

cursorRect(self) → QRect

cursorWordBackward(self, bool)

cursorWordForward(self, bool)

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

cut(self)

del_(self)

deleteLater(self)

depth(self) → int

deselect(self)

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

destroyed

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

devType(self) → int

devicePixelRatio(self) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, QMetaMethod)

displayText(self) → str

dragEnabled(self) → bool

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

echoMode(self) → QLineEdit.EchoMode

editingFinished

editingFinished(self) [signal]

effectiveWinId(self) → PyQt6.sip.voidptr

end(self, bool)

ensurePolished(self)

enterEvent(self, QEnterEvent)

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(PyQt6.sip.voidptr) → QWidget

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

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

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

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

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

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

focusInEvent(event)

When the line edit receives focus, show the pop up

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

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape]) → None

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

graphicsEffect(self) → QGraphicsEffect

graphicsProxyWidget(self) → QGraphicsProxyWidget

hasFocus(self) → bool

hasFrame(self) → bool

hasHeightForWidth(self) → bool

hasMouseTracking(self) → bool

hasSelectedText(self) → bool

hasTabletTracking(self) → bool

height(self) → int

heightForWidth(self, int) → int

heightMM(self) → int

hide(self)

hideEvent(self, QHideEvent)

home(self, bool)

inherits(self, str) → bool

initPainter(self, QPainter)

initStyleOption(self, QStyleOptionFrame)

inputMask(self) → str

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, Qt.InputMethodQuery) → Any

inputMethodQuery(self, Qt.InputMethodQuery, Any) → Any

inputRejected

inputRejected(self) [signal]

insert(self, str)

BasisSelectorLineEdit.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isClearButtonEnabled(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

isModified(self) → bool

isReadOnly(self) → bool

isRedoAvailable(self) → bool

isRightToLeft(self) → bool

isSignalConnected(self, QMetaMethod) → bool

isUndoAvailable(self) → 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

mapFrom(self, QWidget, QPointF) → QPointF

mapFromGlobal(self, QPoint) → QPoint

mapFromGlobal(self, QPointF) → QPointF

mapFromParent(self, QPoint) → QPoint

mapFromParent(self, QPointF) → QPointF

mapTo(self, QWidget, QPoint) → QPoint

mapTo(self, QWidget, QPointF) → QPointF

mapToGlobal(self, QPoint) → QPoint

mapToGlobal(self, QPointF) → QPointF

mapToParent(self, QPoint) → QPoint

mapToParent(self, QPointF) → QPointF

mask(self) → QRegion

maxLength(self) → int

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

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(event)

If the user clicks on the line edit and it already has focus, show the pop up again (in case the user hid it with a key press)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

BasisSelectorLineEdit.move(self, int, int) -> None

moveEvent(event)

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

moveToThread(self, QThread)

nativeEvent(self, QByteArray, PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Qt.WindowType)

overrideWindowState(self, Qt.WindowState)

paintEngine(self) → QPaintEngine

paintEvent(self, QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

paste(self)

physicalDpiX(self) → int

physicalDpiY(self) → int

placeholderText(self) → str

popUpClosing

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.

raise_(self)

receivers(self, PYQT_SIGNAL) → int

rect(self) → QRect

redo(self)

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeEventFilter(self, QObject)

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

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None

repaint(self)

BasisSelectorLineEdit.repaint(self, int, int, int, int) -> None

repaint(self, QRect) → None

repaint(self, QRegion) → None

resize(self, QSize)

BasisSelectorLineEdit.resize(self, int, int) -> None

resizeEvent(event)

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

restoreGeometry(self, QByteArray) → bool

returnPressed

returnPressed(self) [signal]

saveGeometry(self) → QByteArray

screen(self) → QScreen

BasisSelectorLineEdit.scroll(self, int, int)

BasisSelectorLineEdit.scroll(self, int, int, QRect) -> None

selectAll(self)

selectedText(self) → str

selectionChanged

selectionChanged(self) [signal]

selectionEnd(self) → int

selectionLength(self) → int

selectionStart(self) → int

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAlignment(self, Qt.AlignmentFlag)

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

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

BasisSelectorLineEdit.setBaseSize(self, int, int)

setBaseSize(self, QSize) → None

setClearButtonEnabled(self, bool)

setCompleter(self, QCompleter)

BasisSelectorLineEdit.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins) → None

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

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

setCursorMoveStyle(self, Qt.CursorMoveStyle)

setCursorPosition(self, int)

setDisabled(self, bool)

setDragEnabled(self, bool)

setEchoMode(self, QLineEdit.EchoMode)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

BasisSelectorLineEdit.setFixedSize(self, int, int) -> None

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason) → None

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setFrame(self, bool)

setGeometry(self, QRect)

BasisSelectorLineEdit.setGeometry(self, int, int, int, int) -> None

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMask(self, str)

setInputMethodHints(self, Qt.InputMethodHint)

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion) → None

setMaxLength(self, int)

setMaximumHeight(self, int)

BasisSelectorLineEdit.setMaximumSize(self, int, int)

setMaximumSize(self, QSize) → None

setMaximumWidth(self, int)

setMinimumHeight(self, int)

BasisSelectorLineEdit.setMinimumSize(self, int, int)

setMinimumSize(self, QSize) → None

setMinimumWidth(self, int)

setModified(self, bool)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Qt.WindowType) → None

setPlaceholderText(self, str)

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.

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

setReadOnly(self, bool)

setScreen(self, QScreen)

BasisSelectorLineEdit.setSelection(self, int, int)

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

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

BasisSelectorLineEdit.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize) → None

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) → None

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

BasisSelectorLineEdit.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setText(self, str)

BasisSelectorLineEdit.setTextMargins(self, int, int, int, int)

setTextMargins(self, QMargins) → None

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setValidator(self, QValidator)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

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

setWindowFlags(self, Qt.WindowType)

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Qt.WindowState)

setWindowTitle(self, str)

sharedPainter(self) → QPainter

show(self)

showEvent(event)

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

showFullScreen(self)

showMaximized(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 = <PyQt6.QtCore.QMetaObject object>

statusTip(self) → str

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

text(self) → str

textChanged

textChanged(self, str) [signal]

textEdited

textEdited(self, str) [signal]

textMargins(self) → QMargins

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

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

underMouse(self) → bool

undo(self)

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) → None

update(self, QRegion) → None

BasisSelectorLineEdit.update(self, int, int, int, int) -> None

updateGeometry(self)

updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)

updatesEnabled(self) → bool

validator(self) → QValidator

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

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.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.basis_selector.UpperCaseValidator

Bases: PyQt6.QtGui.QValidator

A QValidator that converts all input to uppercase

validate(text, pos)

See PyQt documentation for argument and return value documentation

Acceptable = 2

Intermediate = 1

Invalid = 0

class State(value)

Bases: enum.Enum

An enumeration.

Invalid = 0

Intermediate = 1

Acceptable = 2

__init__(*args, **kwargs)

blockSignals(self, bool) → bool

changed

changed(self) [signal]

childEvent(self, QChildEvent)

children(self) → List[QObject]

connectNotify(self, QMetaMethod)

customEvent(self, QEvent)

deleteLater(self)

destroyed

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

disconnect(QMetaObject.Connection) → bool

disconnect(self) → None

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: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject

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

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

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

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

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

fixup(self, str) → str

inherits(self, str) → bool

installEventFilter(self, QObject)

isSignalConnected(self, QMetaMethod) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

killTimer(self, int)

locale(self) → QLocale

metaObject(self) → QMetaObject

moveToThread(self, QThread)

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

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

setLocale(self, QLocale)

setObjectName(self, str)

setParent(self, QObject)

setProperty(self, str, Any) → bool

signalsBlocked(self) → bool

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

staticMetaObject = <PyQt6.QtCore.QMetaObject object>

thread(self) → QThread

timerEvent(self, QTimerEvent)

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

class schrodinger.application.jaguar.gui.basis_selector.BasisSelector(parent=None, input_selector=None)

Bases: schrodinger.application.jaguar.gui.basis_selector._BasisSelectorPopUp

A widget for selecting a Jaguar basis set without a line edit.

BasisSelectorLineEdit should be favored over this class for new panels. This widget may be directly connected to a schrodinger.ui.qt.input_selector.InputSelector instance by passing it to the initializer or to setInputSelector. Alternatively, this widget may be used without an input selector by passing new structures to structureChanged.

ENABLE_WHEN_NO_STRUC = False

__init__(parent=None, input_selector=None)

setInputSelector(input_selector)

Set the input selector that this widget should respond to

Parameters

input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The AppFramework input selector frame

structureChanged(new_struc)

React to the user changing the selected structure by updating or disabling the basis selection.

Parameters

new_struc (schrodinger.structure.Structure) – The new structure

Box = 1

DrawChildren = 2

DrawWindowBackground = 1

ERROR_FORMAT = "<span style='color: red; font-weight: bold'>%s</span>"

HLine = 4

IgnoreMask = 4

NoFrame = 0

class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

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(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

class Shadow(value)

Bases: enum.IntEnum

An enumeration.

Plain = 16

Raised = 32

Sunken = 48

Shadow_Mask = 240

class Shape(value)

Bases: enum.IntEnum

An enumeration.

NoFrame = 0

Box = 1

Panel = 2

WinPanel = 3

HLine = 4

VLine = 5

StyledPanel = 6

Shape_Mask = 15

class StyleMask(value)

Bases: enum.Enum

An enumeration.

Shadow_Mask = 240

Shape_Mask = 15

StyledPanel = 6

Sunken = 48

VLine = 5

WinPanel = 3

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)

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

basisModel()

Return the model of basis set names

Returns

The model of basis set names

Return type

PyQt5.QtCore.QAbstractItemModel

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

BasisSelector.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(self, QCloseEvent)

colorCount(self) → int

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

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

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

dataChanged

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) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(QMetaObject.Connection) → bool

disconnect(self) → None

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) → PyQt6.sip.voidptr

ensurePolished(self)

enterEvent(self, QEnterEvent)

estimateMaxHeight()

Estimate the maximum height of this widget (since the popup’s height may increase when more text is added to the bottom label).

Returns

The estimated maximum height

Return type

int

Note

This function is only an estimate since Qt won’t accurately calculate height until after a redraw. As such, the maximum label height may not be accurate and the presence/absence of the warning icon isn’t taken into account.

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(PyQt6.sip.voidptr) → QWidget

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

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

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

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

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

findChildren(self, Tuple, QRegularExpression, options: 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

getBasis()

Get the currently selected basis

Returns

The currently selected basis

Return type

str

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape]) → None

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.

inherits(self, str) → bool

initPainter(self, QPainter)

initStyleOption(self, QStyleOptionFrame)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, Qt.InputMethodQuery) → Any

BasisSelector.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

isValid()

Is a valid basis currently selected?

Returns

True is a valid basis is currently selected. False otherwise.

Return type

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

mapFrom(self, QWidget, QPointF) → QPointF

mapFromGlobal(self, QPoint) → QPoint

mapFromGlobal(self, QPointF) → QPointF

mapFromParent(self, QPoint) → QPoint

mapFromParent(self, QPointF) → QPointF

mapTo(self, QWidget, QPoint) → QPoint

mapTo(self, QWidget, QPointF) → QPointF

mapToGlobal(self, QPoint) → QPoint

mapToGlobal(self, QPointF) → QPointF

mapToParent(self, QPoint) → QPoint

mapToParent(self, QPointF) → QPointF

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)

BasisSelector.move(self, int, int) -> None

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, QByteArray, PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Qt.WindowType)

overrideWindowState(self, 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.

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: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None

repaint(self)

BasisSelector.repaint(self, int, int, int, int) -> None

repaint(self, QRect) → None

repaint(self, QRegion) → None

resize(self, QSize)

BasisSelector.resize(self, int, int) -> None

resizeEvent(self, QResizeEvent)

restoreGeometry(self, QByteArray) → bool

saveGeometry(self) → QByteArray

screen(self) → QScreen

BasisSelector.scroll(self, int, int)

BasisSelector.scroll(self, int, int, QRect) -> None

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAtomNum(atom_num)

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters

atom_num (int) – The atom index

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

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

BasisSelector.setBaseSize(self, int, int)

setBaseSize(self, QSize) → None

setBasis(basis_full=None)

Set the basis to the requested value. If no value is given, the default basis (6-31G**) will be used.

Parameters

basis_full (str or NoneType) – The requested basis. Note that this name may include *’s and +’s.

Raises

ValueError – If the requested basis was not valid. In these cases, the basis set will not be changed and basis_changed will not be emitted.

setBasisSafe(basis_full='')

Set the basis to the requested value. If the provided basis name is invalid, then the combo boxes will be cleared. (With setBasis(), an exception is raised if the basis name is invalid.)

Parameters

basis_full (str) – The requested basis set name including any *’s and +’s.

Returns

True if the basis was valid. False otherwise.

Return type

bool

setBlankBasisAllowed(allowed)

Specify whether a blank basis set is allowed or should result in an “Invalid basis set” warning.

Parameters

allowed (bool) – True if a blank basis set should be allowed. False if a blank basis set should result in an invalid basis set warning.

BasisSelector.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins) → None

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

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

setDisabled(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

BasisSelector.setFixedSize(self, int, int) -> None

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason) → None

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)

BasisSelector.setGeometry(self, int, int, int, int) -> None

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMethodHints(self, Qt.InputMethodHint)

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLineWidth(self, int)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion) → None

setMaximumHeight(self, int)

BasisSelector.setMaximumSize(self, int, int)

setMaximumSize(self, QSize) → None

setMaximumWidth(self, int)

setMidLineWidth(self, int)

setMinimumHeight(self, int)

BasisSelector.setMinimumSize(self, int, int)

setMinimumSize(self, QSize) → None

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Qt.WindowType) → None

setPerAtom(per_atom)

Set the per-atom basis sets for the current structure. These basis sets will be used when calculating the available basis sets and the number of basis functions. Note that this function will clear any atom number that has been set via setAtomNum.

Parameters

per_atom (dict) – A dictionary of {atom index: basis name} for per-atom basis sets.

setProperty(self, str, Any) → bool

setScreen(self, QScreen)

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

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

BasisSelector.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize) → None

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) → None

setStatusTip(self, str)

setStructure(new_struc)

React to the user changing the selected structure by updating or disabling the basis selection.

Parameters

new_struc (schrodinger.structure.Structure) – The new structure

setStyle(self, QStyle)

setStyleSheet(self, str)

BasisSelector.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

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, Qt.WindowType)

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Qt.WindowState)

setWindowTitle(self, str)

setup(**kwargs)

Subclass-specific initialization. Subclasses must implement this function.

sharedPainter(self) → QPainter

show(self)

showEvent(event)

Emit a signal every time this pop up is shown.

showFullScreen(self)

showMaximized(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 = <PyQt6.QtCore.QMetaObject object>

statusTip(self) → str

structureUpdated()

React to a change in the structure described by self._struc. i.e. The schrodinger.structure.Structure object passed to setStructure has not changed, but the structure described by that object has.

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(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) → None

update(self, QRegion) → None

BasisSelector.update(self, int, int, int, int) -> None

updateGeometry(self)

updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)

updatesEnabled(self) → bool

visibilityChanged

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

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.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.basis_selector.BasisSetListWidgetItem(text, full_name=None, is_diffuse=False, is_pseudospectral=False, is_ecp=False, is_relativistic=False, is_rimp2_compatible=False)

Bases: PyQt6.QtWidgets.QListWidgetItem

Custom QListWidgetItem that is associated with a specific basis set.

__init__(text, full_name=None, is_diffuse=False, is_pseudospectral=False, is_ecp=False, is_relativistic=False, is_rimp2_compatible=False)

Parameters

• text (str) – Text for this list item.

• full_name (str or None) – Full name for the basis set. If not specified, the value of text will be used.

• is_diffuse (bool) – Whether this basis set is diffuse.

• is_pseudospectral (bool) – Whether this basis set is pseudospectral.

• is_ecp (bool) – Whether this basis set is ECP.

• is_relativistic (bool) – Whether this basis set is relativistic.

• is_rimp2_compatible (bool) – Whether this basis set has an automatically associated rimp2_auxbas

class ItemType(value)

Bases: enum.IntEnum

An enumeration.

Type = 0

UserType = 1000

Type = 0

UserType = 1000

background(self) → QBrush

checkState(self) → Qt.CheckState

clone(self) → QListWidgetItem

data(self, int) → Any

flags(self) → Qt.ItemFlag

font(self) → QFont

foreground(self) → QBrush

icon(self) → QIcon

isHidden(self) → bool

isSelected(self) → bool

listWidget(self) → QListWidget

read(self, QDataStream)

setBackground(self, Union[QBrush, QColor, Qt.GlobalColor, int, QGradient])

setCheckState(self, Qt.CheckState)

setData(self, int, Any)

setFlags(self, Qt.ItemFlag)

setFont(self, QFont)

setForeground(self, Union[QBrush, QColor, Qt.GlobalColor, int, QGradient])

setHidden(self, bool)

setIcon(self, QIcon)

setSelected(self, bool)

setSizeHint(self, QSize)

setStatusTip(self, str)

setText(self, str)

setTextAlignment(self, int)

setToolTip(self, str)

setWhatsThis(self, str)

sizeHint(self) → QSize

statusTip(self) → str

text(self) → str

textAlignment(self) → int

toolTip(self) → str

type(self) → int

whatsThis(self) → str

write(self, QDataStream)

class schrodinger.application.jaguar.gui.basis_selector.BasisSelectorFilterPopUp(parent)

Bases: schrodinger.ui.qt.filter_list.FilterListPopUp

A pop up widget that allows for dynamic filtering and selection of basis sets.

__init__(parent)

Parameters

parent (QtWidgets.QWidget) – The parent widget.

setStructure(new_struc)

React to the user changing the selected structure by updating or disabling the basis selection.

Parameters

new_struc (schrodinger.structure.Structure or None) – The new structure or None to clear structure.

setPerAtom(per_atom)

Set the per-atom basis sets for the current structure. These basis sets will be used when calculating the available basis sets and the number of basis functions. Note that this function will clear any atom number that has been set via setAtomNum.

Parameters

per_atom (dict) – A dictionary of {atom index: basis name} for per-atom basis sets.

setAtomNum(atom_num)

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters

atom_num (int) – The atom index

structureUpdated()

React to a change in the structure described by self._struc. i.e. The schrodinger.structure.Structure object passed to setStructure has not changed, but the structure described by that object has.

isValid()

Is a valid basis currently selected?

Returns

True is a valid basis is currently selected. False otherwise.

Return type

bool

getBasis()

Get the currently selected basis

Returns

The currently selected basis or None if no basis is selected.

Return type

str or None

setBasis(basis_full=None)

Set the basis to the requested value. If no value is given, the default basis (6-31G**) will be used.

Parameters

basis_full (str or NoneType) – The requested basis. Note that this name may include *’s and +’s. If None is passed the default will be used.

Raises

ValueError – If the requested basis was not valid. In these cases, the basis set will not be changed and basis_changed will not be emitted.

setBasisSafe(basis_full='')

Set the basis to the requested value. If the provided basis name is invalid, then the combo boxes will be cleared. (With setBasis(), an exception is raised if the basis name is invalid.)

Parameters

basis_full (str) – The requested basis set name including any *’s and +’s.

Returns

True if the basis was valid. False otherwise.

Return type

bool

basisModel()

Return the model of basis set names

Returns

The model of basis set names

Return type

PyQt5.QtCore.QAbstractItemModel

setNoStrucAllowed(allow_no_struc)

Set whether a structure must be set on this popup.

Parameters

allow_no_struc (bool) – Whether a structure must be set or not.

setBlankBasisAllowed(allowed)

Specify whether a blank basis set is allowed

Parameters

allowed (bool) – True if a blank basis set should be allowed

hasAcceptableInput()

Return True if the current basis set is valid, False otherwise.

Return type

bool

Box = 1

DrawChildren = 2

DrawWindowBackground = 1

HLine = 4

IgnoreMask = 4

NoFrame = 0

class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

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(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

class Shadow(value)

Bases: enum.IntEnum

An enumeration.

Plain = 16

Raised = 32

Sunken = 48

Shadow_Mask = 240

class Shape(value)

Bases: enum.IntEnum

An enumeration.

NoFrame = 0

Box = 1

Panel = 2

WinPanel = 3

HLine = 4

VLine = 5

StyledPanel = 6

Shape_Mask = 15

class StyleMask(value)

Bases: enum.Enum

An enumeration.

Shadow_Mask = 240

Shape_Mask = 15

StyledPanel = 6

Sunken = 48

VLine = 5

WinPanel = 3

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)

applyAliasedSettings(settings)

Applies any aliased settings with new values from the dictionary. Any aliases not present in the settings dictionary will be left unchanged.

Parameters

settings (dict) – a dictionary mapping aliases to new values to apply

applyFilters()

Apply the current filter text and predefined filters to the list contents.

applySettings(settings, target=None)

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

BasisSelectorFilterPopUp.childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFilters()

Clear all item filters.

clearFocus(self)

clearMask(self)

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: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

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

cursor(self) → QCursor

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

dataChanged

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) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(QMetaObject.Connection) → bool

disconnect(self) → None

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) → PyQt6.sip.voidptr

ensurePolished(self)

enterEvent(self, QEnterEvent)

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

filtersChanged

find(PyQt6.sip.voidptr) → QWidget

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

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

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

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

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

findChildren(self, Tuple, QRegularExpression, options: 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

getAliasedSettings()

getAliasedValue(alias)

getObjValue(obj)

getPersistenceKey(alias)

Return a unique identifier for saving/restoring a setting in the preferences. Override this method to change the key scheme (this is necessary if creating a common resource which is shared by multiple panels).

Parameters

alias (str) – the alias for which we are generating a key

getSettings(target=None, ignore_list=None)

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape]) → None

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.

inherits(self, str) → bool

initPainter(self, QPainter)

initStyleOption(self, QStyleOptionFrame)

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, Qt.InputMethodQuery) → Any

BasisSelectorFilterPopUp.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

isItemHidden(item_txt)

Returns

True if the item with the specified text is in the list and hidden, False otherwise.

Return type

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(event)

Close the popup if enter/return is pressed.

See Qt documentation for argument documentation.

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

loadPersistentOptions()

Load all persistent options from the preferences.

locale(self) → QLocale

logicalDpiX(self) → int

logicalDpiY(self) → int

lower(self)

mapFrom(self, QWidget, QPoint) → QPoint

mapFrom(self, QWidget, QPointF) → QPointF

mapFromGlobal(self, QPoint) → QPoint

mapFromGlobal(self, QPointF) → QPointF

mapFromParent(self, QPoint) → QPoint

mapFromParent(self, QPointF) → QPointF

mapTo(self, QWidget, QPoint) → QPoint

mapTo(self, QWidget, QPointF) → QPointF

mapToGlobal(self, QPoint) → QPoint

mapToGlobal(self, QPointF) → QPointF

mapToParent(self, QPoint) → QPoint

mapToParent(self, QPointF) → QPointF

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)

BasisSelectorFilterPopUp.move(self, int, int) -> None

moveEvent(self, QMoveEvent)

moveToThread(self, QThread)

nativeEvent(self, QByteArray, PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

onDataChanged()

Emit the dataChanged signal when a new item is selected.

onReturnPressed()

Check if an item has been selected and, if so, set that item as the current item. If a current item has been set, hide the popup.

overrideWindowFlags(self, Qt.WindowType)

overrideWindowState(self, 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.

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: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None

repaint(self)

BasisSelectorFilterPopUp.repaint(self, int, int, int, int) -> None

repaint(self, QRect) → None

repaint(self, QRegion) → None

resize(self, QSize)

BasisSelectorFilterPopUp.resize(self, int, int) -> None

resizeEvent(self, QResizeEvent)

restoreGeometry(self, QByteArray) → bool

saveGeometry(self) → QByteArray

savePersistentOptions()

Store all persistent options to the preferences.

screen(self) → QScreen

BasisSelectorFilterPopUp.scroll(self, int, int)

BasisSelectorFilterPopUp.scroll(self, int, int, QRect) -> None

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAlias(alias, obj, persistent=False)

Sets an alias to conveniently access an object.

Parameters

• alias (hashable) – any hashable, but typically a string name

• obj (object) – the actual object to be referenced

• persistent (bool) – whether to make the setting persistent

setAliasedValue(alias, value)

setAliases(alias_dict, persistent=False)

Sets multiple aliases at once. Already used aliases are overwritten; other existing aliases are not affected.

Parameters

• alias_dict (dict) – map of aliases to objects

• persistent (bool) – whether to make the settings persistent

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

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

BasisSelectorFilterPopUp.setBaseSize(self, int, int)

setBaseSize(self, QSize) → None

BasisSelectorFilterPopUp.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins) → None

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

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

setDisabled(self, bool)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

BasisSelectorFilterPopUp.setFixedSize(self, int, int) -> None

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason) → None

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)

BasisSelectorFilterPopUp.setGeometry(self, int, int, int, int) -> None

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMethodHints(self, Qt.InputMethodHint)

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLineWidth(self, int)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion) → None

setMaximumHeight(self, int)

BasisSelectorFilterPopUp.setMaximumSize(self, int, int)

setMaximumSize(self, QSize) → None

setMaximumWidth(self, int)

setMidLineWidth(self, int)

setMinimumHeight(self, int)

BasisSelectorFilterPopUp.setMinimumSize(self, int, int)

setMinimumSize(self, QSize) → None

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjValue(obj, value)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Qt.WindowType) → None

setPersistent(alias=None)

Set options to be persistent. Any options to be made persistent must be aliased, since the alias is used to form the preference key. If no alias is specified, all aliased settings will be made persistent.

Parameters

alias (str or None) – the alias to save, or None

setProperty(self, str, Any) → bool

setScreen(self, QScreen)

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

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

BasisSelectorFilterPopUp.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize) → None

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) → None

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

BasisSelectorFilterPopUp.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

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, Qt.WindowType)

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Qt.WindowState)

setWindowTitle(self, str)

setup()

Sets up the widget’s UI and connections.

sharedPainter(self) → QPainter

show(self)

showEvent(event)

Emit a signal every time this pop up is shown.

showFullScreen(self)

showMaximized(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 = <PyQt6.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(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) → None

update(self, QRegion) → None

BasisSelectorFilterPopUp.update(self, int, int, int, int) -> None

updateGeometry(self)

updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)

updatesEnabled(self) → bool

visibilityChanged

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

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.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.basis_selector.BasisSelectorFilterListToolButton(parent)

Bases: schrodinger.ui.qt.filter_list.ToolButtonWithFilterListPopUp

Custom tool button with a basis selector filter list pop up.

POP_UP_CLASS

alias of schrodinger.application.jaguar.gui.basis_selector.BasisSelectorFilterPopUp

getBasis()

setBasis(basis)

hasAcceptableInput()

Return True if a valid basis set has been specified. False otherwise.

setStructure(struct)

Set the structure on the popup.

Parameters

struct (schrodinger.structure.Structure or None) – Structure to be set, or None to unset a structure.

applySettings(settings)

Apply the specified filter settings to the pop up

Parameters

settings (dict) – Settings to be applied

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(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

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(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

class ToolButtonPopupMode(value)

Bases: enum.Enum

An enumeration.

DelayedPopup = 0

MenuButtonPopup = 1

InstantPopup = 2

__init__(parent)

Parameters

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

• pop_up_class (type) – The class of the pop up widget. Should be a subclass of PopUp.

• arrow_type (Qt.ArrowType) – Type of arrow to display in the button

• text (str) – Text to set for this button. If not specified, only an icon will be shown.

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)

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

BasisSelectorFilterListToolButton.childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clearFilters()

Clear all pop up filters

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: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

createWindowContainer(QWindow, parent: QWidget = None, flags: Qt.WindowType = Qt.WindowFlags()) → 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) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(QMetaObject.Connection) → bool

disconnect(self) → None

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) → PyQt6.sip.voidptr

ensurePolished(self)

enterEvent(self, QEnterEvent)

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

filtersChanged

find(PyQt6.sip.voidptr) → QWidget

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

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

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

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

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

findChildren(self, Tuple, QRegularExpression, options: 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

getSettings(**kwargs)

Get the current filter settings.

Returns

Map of the current filter settings

Return type

dict

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape]) → None

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.InputMethodHint

inputMethodQuery(self, Qt.InputMethodQuery) → Any

BasisSelectorFilterListToolButton.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

isItemHidden(item_txt)

Return whether the specified item text is hidden.

Parameters

item_txt (str) – Item text to check

Returns

True if item is n list and is hidden, False otherwise

Return type

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

mapFrom(self, QWidget, QPointF) → QPointF

mapFromGlobal(self, QPoint) → QPoint

mapFromGlobal(self, QPointF) → QPointF

mapFromParent(self, QPoint) → QPoint

mapFromParent(self, QPointF) → QPointF

mapTo(self, QWidget, QPoint) → QPoint

mapTo(self, QWidget, QPointF) → QPointF

mapToGlobal(self, QPoint) → QPoint

mapToGlobal(self, QPointF) → QPointF

mapToParent(self, QPoint) → QPoint

mapToParent(self, QPointF) → QPointF

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)

BasisSelectorFilterListToolButton.move(self, int, int) -> None

moveEvent(event)

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

moveToThread(self, QThread)

nativeEvent(self, QByteArray, PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]

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, Qt.WindowType)

overrideWindowState(self, 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: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None

repaint(self)

BasisSelectorFilterListToolButton.repaint(self, int, int, int, int) -> None

repaint(self, QRect) → None

repaint(self, QRegion) → None

resize(self, QSize)

BasisSelectorFilterListToolButton.resize(self, int, int) -> None

resizeEvent(event)

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

restoreGeometry(self, QByteArray) → bool

saveGeometry(self) → QByteArray

screen(self) → QScreen

BasisSelectorFilterListToolButton.scroll(self, int, int)

BasisSelectorFilterListToolButton.scroll(self, int, int, QRect) -> None

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)

BasisSelectorFilterListToolButton.setBaseSize(self, int, int)

setBaseSize(self, QSize) → None

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

BasisSelectorFilterListToolButton.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins) → None

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)

BasisSelectorFilterListToolButton.setFixedSize(self, int, int) -> None

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason) → None

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setGeometry(self, QRect)

BasisSelectorFilterListToolButton.setGeometry(self, int, int, int, int) -> None

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setIcon(self, QIcon)

setIconSize(self, QSize)

setInputMethodHints(self, Qt.InputMethodHint)

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion) → None

setMaximumHeight(self, int)

BasisSelectorFilterListToolButton.setMaximumSize(self, int, int)

setMaximumSize(self, QSize) → None

setMaximumWidth(self, int)

setMenu(self, QMenu)

setMinimumHeight(self, int)

BasisSelectorFilterListToolButton.setMinimumSize(self, int, int)

setMinimumSize(self, QSize) → None

setMinimumWidth(self, int)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Qt.WindowType) → None

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

setScreen(self, QScreen)

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

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

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

BasisSelectorFilterListToolButton.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize) → None

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) → None

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

BasisSelectorFilterListToolButton.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, Qt.WindowType)

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, 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 = <PyQt6.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(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) → None

update(self, QRegion) → None

BasisSelectorFilterListToolButton.update(self, int, int, int, int) -> None

updateGeometry(self)

updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)

updatesEnabled(self) → bool

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

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.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int

class schrodinger.application.jaguar.gui.basis_selector.FilterBasisSelectorReadOnlyLineEdit(parent)

Bases: schrodinger.ui.qt.pop_up_widgets.LineEditWithPopUp

A read-only line edit used as an editor for table models with a BasisSelectorFilterPopUp.

Variables

filtersChanged – Signal emitted when filters are toggled. emits a dict of current filter settings.

filtersChanged

__init__(parent)

Parameters

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

• pop_up_class (type) – The class of the pop up widget. Should be a subclass of PopUp.

setStructure(struc)

Set the structure to use for determining basis set information and availability

Parameters

struc (schrodinger.structure.Structure) – The structure to use

setAtomNum(atom_num)

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters

atom_num (int) – The atom index

setPerAtom(per_atom)

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters

atom_num (int) – The atom index

setBasis(basis_full=None)

Set the basis to the requested value.

Parameters

basis_full (str or NoneType) – The requested basis. Note that this name may include *’s and +’s.

Raises

ValueError – If the requested basis was not valid. In these cases, the basis set will not be changed.

popUpUpdated()

Update the text edit’s basis based on the value in the pop up.

applySettings(settings)

Apply the specified filter settings to the pop up.

Parameters

settings (dict) – Filter settings to apply

ALIGN_AUTO = 4

ALIGN_BOTTOM = 1

ALIGN_LEFT = 3

ALIGN_RIGHT = 2

ALIGN_TOP = 0

class ActionPosition(value)

Bases: enum.Enum

An enumeration.

LeadingPosition = 0

TrailingPosition = 1

DrawChildren = 2

DrawWindowBackground = 1

class EchoMode(value)

Bases: enum.Enum

An enumeration.

Normal = 0

NoEcho = 1

Password = 2

PasswordEchoOnEdit = 3

IgnoreMask = 4

LeadingPosition = 0

NoEcho = 1

Normal = 0

class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

Password = 2

PasswordEchoOnEdit = 3

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(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

TrailingPosition = 1

acceptDrops(self) → bool

accessibleDescription(self) → str

accessibleName(self) → str

actionEvent(self, QActionEvent)

actions(self) → List[QAction]

activateWindow(self)

addAction(self, QAction)

addAction(self, QAction, QLineEdit.ActionPosition) → None

addAction(self, QIcon, QLineEdit.ActionPosition) → QAction

addActions(self, Iterable[QAction])

adjustSize(self)

alignment(self) → Qt.AlignmentFlag

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

backspace(self)

baseSize(self) → QSize

blockSignals(self, bool) → bool

changeEvent(self, QEvent)

childAt(self, QPoint) → QWidget

FilterBasisSelectorReadOnlyLineEdit.childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)

children(self) → List[QObject]

childrenRect(self) → QRect

childrenRegion(self) → QRegion

clear(self)

clearFocus(self)

clearMask(self)

close(self) → bool

closeEvent(self, QCloseEvent)

colorCount(self) → int

completer(self) → QCompleter

connectNotify(self, QMetaMethod)

contentsMargins(self) → QMargins

contentsRect(self) → QRect

contextMenuEvent(self, QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

copy(self)

create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)

createStandardContextMenu(self) → QMenu

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

cursor(self) → QCursor

cursorBackward(self, bool, steps: int = 1)

cursorForward(self, bool, steps: int = 1)

cursorMoveStyle(self) → Qt.CursorMoveStyle

cursorPosition(self) → int

cursorPositionAt(self, QPoint) → int

cursorPositionChanged

cursorPositionChanged(self, int, int) [signal]

cursorRect(self) → QRect

cursorWordBackward(self, bool)

cursorWordForward(self, bool)

customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)

cut(self)

del_(self)

deleteLater(self)

depth(self) → int

deselect(self)

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

destroyed

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

devType(self) → int

devicePixelRatio(self) → float

devicePixelRatioF(self) → float

devicePixelRatioFScale() → float

disconnect(QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, QMetaMethod)

displayText(self) → str

dragEnabled(self) → bool

dragEnterEvent(self, QDragEnterEvent)

dragLeaveEvent(self, QDragLeaveEvent)

dragMoveEvent(self, QDragMoveEvent)

dropEvent(self, QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

echoMode(self) → QLineEdit.EchoMode

editingFinished

editingFinished(self) [signal]

effectiveWinId(self) → PyQt6.sip.voidptr

end(self, bool)

ensurePolished(self)

enterEvent(self, QEnterEvent)

event(self, QEvent) → bool

eventFilter(self, QObject, QEvent) → bool

find(PyQt6.sip.voidptr) → QWidget

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

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

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

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

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

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

focusInEvent(event)

When the line edit receives focus, show the pop up

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

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

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

grabKeyboard(self)

grabMouse(self)

grabMouse(self, Union[QCursor, Qt.CursorShape]) → None

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

graphicsEffect(self) → QGraphicsEffect

graphicsProxyWidget(self) → QGraphicsProxyWidget

hasAcceptableInput(self) → bool

hasFocus(self) → bool

hasFrame(self) → bool

hasHeightForWidth(self) → bool

hasMouseTracking(self) → bool

hasSelectedText(self) → bool

hasTabletTracking(self) → bool

height(self) → int

heightForWidth(self, int) → int

heightMM(self) → int

hide(self)

hideEvent(self, QHideEvent)

home(self, bool)

inherits(self, str) → bool

initPainter(self, QPainter)

initStyleOption(self, QStyleOptionFrame)

inputMask(self) → str

inputMethodEvent(self, QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, Qt.InputMethodQuery) → Any

inputMethodQuery(self, Qt.InputMethodQuery, Any) → Any

inputRejected

inputRejected(self) [signal]

insert(self, str)

FilterBasisSelectorReadOnlyLineEdit.insertAction(self, QAction, QAction)

insertActions(self, QAction, Iterable[QAction])

installEventFilter(self, QObject)

isActiveWindow(self) → bool

isAncestorOf(self, QWidget) → bool

isClearButtonEnabled(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

isModified(self) → bool

isReadOnly(self) → bool

isRedoAvailable(self) → bool

isRightToLeft(self) → bool

isSignalConnected(self, QMetaMethod) → bool

isUndoAvailable(self) → 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

mapFrom(self, QWidget, QPointF) → QPointF

mapFromGlobal(self, QPoint) → QPoint

mapFromGlobal(self, QPointF) → QPointF

mapFromParent(self, QPoint) → QPoint

mapFromParent(self, QPointF) → QPointF

mapTo(self, QWidget, QPoint) → QPoint

mapTo(self, QWidget, QPointF) → QPointF

mapToGlobal(self, QPoint) → QPoint

mapToGlobal(self, QPointF) → QPointF

mapToParent(self, QPoint) → QPoint

mapToParent(self, QPointF) → QPointF

mask(self) → QRegion

maxLength(self) → int

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

mouseDoubleClickEvent(self, QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, QMouseEvent)

mousePressEvent(event)

If the user clicks on the line edit and it already has focus, show the pop up again (in case the user hid it with a key press)

mouseReleaseEvent(self, QMouseEvent)

move(self, QPoint)

FilterBasisSelectorReadOnlyLineEdit.move(self, int, int) -> None

moveEvent(event)

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

moveToThread(self, QThread)

nativeEvent(self, QByteArray, PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]

nativeParentWidget(self) → QWidget

nextInFocusChain(self) → QWidget

normalGeometry(self) → QRect

objectName(self) → str

objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Qt.WindowType)

overrideWindowState(self, Qt.WindowState)

paintEngine(self) → QPaintEngine

paintEvent(self, QPaintEvent)

paintingActive(self) → bool

palette(self) → QPalette

parent(self) → QObject

parentWidget(self) → QWidget

paste(self)

physicalDpiX(self) → int

physicalDpiY(self) → int

placeholderText(self) → str

popUpClosing

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.

raise_(self)

receivers(self, PYQT_SIGNAL) → int

rect(self) → QRect

redo(self)

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, int)

removeAction(self, QAction)

removeEventFilter(self, QObject)

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

render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None

repaint(self)

FilterBasisSelectorReadOnlyLineEdit.repaint(self, int, int, int, int) -> None

repaint(self, QRect) → None

repaint(self, QRegion) → None

resize(self, QSize)

FilterBasisSelectorReadOnlyLineEdit.resize(self, int, int) -> None

resizeEvent(event)

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

restoreGeometry(self, QByteArray) → bool

returnPressed

returnPressed(self) [signal]

saveGeometry(self) → QByteArray

screen(self) → QScreen

FilterBasisSelectorReadOnlyLineEdit.scroll(self, int, int)

FilterBasisSelectorReadOnlyLineEdit.scroll(self, int, int, QRect) -> None

selectAll(self)

selectedText(self) → str

selectionChanged

selectionChanged(self) [signal]

selectionEnd(self) → int

selectionLength(self) → int

selectionStart(self) → int

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, bool)

setAccessibleDescription(self, str)

setAccessibleName(self, str)

setAlignment(self, Qt.AlignmentFlag)

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

setAutoFillBackground(self, bool)

setBackgroundRole(self, QPalette.ColorRole)

FilterBasisSelectorReadOnlyLineEdit.setBaseSize(self, int, int)

setBaseSize(self, QSize) → None

setClearButtonEnabled(self, bool)

setCompleter(self, QCompleter)

FilterBasisSelectorReadOnlyLineEdit.setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins) → None

setContextMenuPolicy(self, Qt.ContextMenuPolicy)

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

setCursorMoveStyle(self, Qt.CursorMoveStyle)

setCursorPosition(self, int)

setDisabled(self, bool)

setDragEnabled(self, bool)

setEchoMode(self, QLineEdit.EchoMode)

setEnabled(self, bool)

setFixedHeight(self, int)

setFixedSize(self, QSize)

FilterBasisSelectorReadOnlyLineEdit.setFixedSize(self, int, int) -> None

setFixedWidth(self, int)

setFocus(self)

setFocus(self, Qt.FocusReason) → None

setFocusPolicy(self, Qt.FocusPolicy)

setFocusProxy(self, QWidget)

setFont(self, QFont)

setForegroundRole(self, QPalette.ColorRole)

setFrame(self, bool)

setGeometry(self, QRect)

FilterBasisSelectorReadOnlyLineEdit.setGeometry(self, int, int, int, int) -> None

setGraphicsEffect(self, QGraphicsEffect)

setHidden(self, bool)

setInputMask(self, str)

setInputMethodHints(self, Qt.InputMethodHint)

setLayout(self, QLayout)

setLayoutDirection(self, Qt.LayoutDirection)

setLocale(self, QLocale)

setMask(self, QBitmap)

setMask(self, QRegion) → None

setMaxLength(self, int)

setMaximumHeight(self, int)

FilterBasisSelectorReadOnlyLineEdit.setMaximumSize(self, int, int)

setMaximumSize(self, QSize) → None

setMaximumWidth(self, int)

setMinimumHeight(self, int)

FilterBasisSelectorReadOnlyLineEdit.setMinimumSize(self, int, int)

setMinimumSize(self, QSize) → None

setMinimumWidth(self, int)

setModified(self, bool)

setMouseTracking(self, bool)

setObjectName(self, str)

setPalette(self, QPalette)

setParent(self, QWidget)

setParent(self, QWidget, Qt.WindowType) → None

setPlaceholderText(self, str)

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.

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

setReadOnly(self, bool)

setScreen(self, QScreen)

FilterBasisSelectorReadOnlyLineEdit.setSelection(self, int, int)

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

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

FilterBasisSelectorReadOnlyLineEdit.setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize) → None

setSizePolicy(self, QSizePolicy)

setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) → None

setStatusTip(self, str)

setStyle(self, QStyle)

setStyleSheet(self, str)

FilterBasisSelectorReadOnlyLineEdit.setTabOrder(QWidget, QWidget)

setTabletTracking(self, bool)

setText(self, str)

FilterBasisSelectorReadOnlyLineEdit.setTextMargins(self, int, int, int, int)

setTextMargins(self, QMargins) → None

setToolTip(self, str)

setToolTipDuration(self, int)

setUpdatesEnabled(self, bool)

setValidator(self, QValidator)

setVisible(self, bool)

setWhatsThis(self, str)

setWindowFilePath(self, str)

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

setWindowFlags(self, Qt.WindowType)

setWindowIcon(self, QIcon)

setWindowIconText(self, str)

setWindowModality(self, Qt.WindowModality)

setWindowModified(self, bool)

setWindowOpacity(self, float)

setWindowRole(self, str)

setWindowState(self, Qt.WindowState)

setWindowTitle(self, str)

sharedPainter(self) → QPainter

show(self)

showEvent(event)

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

showFullScreen(self)

showMaximized(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 = <PyQt6.QtCore.QMetaObject object>

statusTip(self) → str

style(self) → QStyle

styleSheet(self) → str

tabletEvent(self, QTabletEvent)

testAttribute(self, Qt.WidgetAttribute) → bool

text(self) → str

textChanged

textChanged(self, str) [signal]

textEdited

textEdited(self, str) [signal]

textMargins(self) → QMargins

textUpdated(text)

Whenever the text in the line edit is changed, show the pop up and call PopUp.lineEditUpdated. The default implementation prevents the PopUp from sending signals during the execution of PopUp.lineEditUpdated. This prevents an infinite loop of PopUp.lineEditUpdated and LineEditWithPopUp.popUpUpdated.

Parameters

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

thread(self) → QThread

timerEvent(self, QTimerEvent)

toolTip(self) → str

toolTipDuration(self) → int

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

underMouse(self) → bool

undo(self)

ungrabGesture(self, Qt.GestureType)

unsetCursor(self)

unsetLayoutDirection(self)

unsetLocale(self)

update(self)

update(self, QRect) → None

update(self, QRegion) → None

FilterBasisSelectorReadOnlyLineEdit.update(self, int, int, int, int) -> None

updateGeometry(self)

updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)

updatesEnabled(self) → bool

validator(self) → QValidator

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, QWheelEvent)

width(self) → int

widthMM(self) → int

winId(self) → PyQt6.sip.voidptr

window(self) → QWidget

windowFilePath(self) → str

windowFlags(self) → Qt.WindowType

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.WindowState

windowTitle(self) → str

windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType

x(self) → int

y(self) → int