schrodinger.application.jaguar.gui.tabs.molecule_tab module

class schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTabBase(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.base_tab.BaseTab

The base class for all molecule tabs. This class defines functionality for the top half of the tab, which is constant between subclasses.

NAME = 'Molecule'
HELP_TOPIC = 'JAGUAR_TOPIC_MOLECULE_FOLDER'
MULTIPLE_STRUC_WARNING = 'Warning: Charge and spin multiplicity\ncannot be changed when more than one\nentry is selected.'
CHARGE_SPIN_INCONSISTANT_WARNING = 'Warning: Charge and spin multiplicity are inconsistent.'
setup()

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

createChargeProperties()

Create charge and spin properties in the project table in response to the user clicking on the Create Properties button.

getMmJagKeywords()

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns:All keywords that should be put into the mmjag handle
Return type:dict
Raises:schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
loadSettings(keywords)

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters:jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to base the tab settings on
DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
class PaintDeviceMetric

Bases: int

__init__

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

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag

Bases: int

__init__

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

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

class RenderFlags

Bases: sip.simplewrapper

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

__init__

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

UI_MODULES = None
__init__(parent, input_selector=None)

Perform common tab initialization. All tab specific initialization should go in setup().

Parameters:
acceptDrops(self) → bool
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, QActionEvent)
actions(self) → List[QAction]
activate()

This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.

activateWindow(self)
addAction(self, QAction)
addActions(self, object)
adjustSize(self)
autoFillBackground(self) → bool
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
blockSignals(self, bool) → bool
changeEvent(self, QEvent)
childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)
children(self) → object
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: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget
cursor(self) → QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deactivate()

This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.

deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, QObject = None) [signal]

devType(self) → int
devicePixelRatio(self) → int
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(self)
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → object
effectiveWinId(self) → sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
error(msg)

Display an error dialog with the specified message

Parameters:msg (str) – The message to include in the error dialog
event(self, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
find(sip.voidptr) → QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

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

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

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

focusInEvent(self, QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, bool) → bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) → Qt.FocusPolicy
focusPreviousChild(self) → bool
focusProxy(self) → QWidget
focusWidget(self) → QWidget
font(self) → QFont
fontInfo(self) → QFontInfo
fontMetrics(self) → QFontMetrics
foregroundRole(self) → QPalette.ColorRole
frameGeometry(self) → QRect
frameSize(self) → QSize
geometry(self) → QRect
getContentsMargins(self) → Tuple[int, int, int, int]
getDefaultKeywords()

Get the default keywords for this tab. Note that defaults that exist in mmjag should not be explicitly set here.

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)

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

grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
hasFocus(self) → bool
hasHeightForWidth(self) → bool
hasMouseTracking(self) → bool
hasTabletTracking(self) → bool
height(self) → int
heightForWidth(self, int) → int
heightMM(self) → int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) → bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) → Any
insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) → bool
isAncestorOf(self, QWidget) → bool
isEnabled(self) → bool
isEnabledTo(self, QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isRightToLeft(self) → bool
isSignalConnected(self, QMetaMethod) → bool
isVisible(self) → bool
isVisibleTo(self, QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() → QWidget
killTimer(self, int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, QEvent)
loadPerAtomSettings(jag_input, eid=None, title=None)

Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.

Parameters:
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
mapFrom(self, QWidget, QPoint) → QPoint
mapFromGlobal(self, QPoint) → QPoint
mapFromParent(self, QPoint) → QPoint
mapTo(self, QWidget, QPoint) → QPoint
mapToGlobal(self, QPoint) → QPoint
mapToParent(self, QPoint) → QPoint
mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumWidth(self) → int
metaObject(self) → QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]
nativeParentWidget(self) → QWidget
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) → QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
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: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

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

repaint(self)

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

reset()

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.

resize(self, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool
saveGeometry(self) → QByteArray
saveSettings(jag_input, eid)

Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.

Parameters:
scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
setBaseSize(self, int, int)

setBaseSize(self, QSize)

setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)
setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)

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

setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)
setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)
setMinimumHeight(self, int)
setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)

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

setProperty(self, str, Any) → bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

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

setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
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, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) → QPainter
show(self)
showEvent(self, QShowEvent)
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 = <PyQt5.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) → bool
thread(self) → QThread
timerEvent(self, QTimerEvent)
toolTip(self) → str
toolTipDuration(self) → int
tr(self, str, disambiguation: str = None, n: int = -1) → str
underMouse(self) → bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)

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

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) → bool
validate()

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns:If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.
Return type:str or NoneType
visibleRegion(self) → QRegion
warning(msg)

Display a warning dialog with the specified message

Parameters:msg (str) – The message to include in the warning dialog
whatsThis(self) → str
wheelEvent(self, QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowFlags
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality
windowOpacity(self) → float
windowRole(self) → str
windowState(self) → Qt.WindowStates
windowTitle(self) → str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType
x(self) → int
y(self) → int
class schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTab(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.base_tab.ProvidesBasisMixin, schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTabBase

The standard molecule tab

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.molecule_top_ui' from '/scr/buildbot/savedbuilds/2019-2/NB/build-148/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/molecule_top_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.molecule_std_bottom_ui' from '/scr/buildbot/savedbuilds/2019-2/NB/build-148/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/molecule_std_bottom_ui.py'>)
setup()

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

getDefaultKeywords()

The mmjag default basis set is “”, which would cause a warning, so we set the default basis.

Returns:A keyword dictionary with the default basis set
Return type:dict
getBasis(ignored=None)

Get the currently selected basis. If more than one basis set is specified, mixed_name will be returned. If the tab does not allow for specifying multiple basis sets, then this argument may be ignored.

Parameters:mixed_name (str) – The name to return if more than one basis set is specified
Returns:The currently selected basis
Return type:str
getMmJagKeywords()

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns:All keywords that should be put into the mmjag handle
Return type:dict
Raises:schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
validate()

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns:If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.
Return type:str or NoneType
loadSettings(keywords)

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters:jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to base the tab settings on
CHARGE_SPIN_INCONSISTANT_WARNING = 'Warning: Charge and spin multiplicity are inconsistent.'
DrawChildren = 2
DrawWindowBackground = 1
HELP_TOPIC = 'JAGUAR_TOPIC_MOLECULE_FOLDER'
IgnoreMask = 4
MULTIPLE_STRUC_WARNING = 'Warning: Charge and spin multiplicity\ncannot be changed when more than one\nentry is selected.'
NAME = 'Molecule'
class PaintDeviceMetric

Bases: int

__init__

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

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag

Bases: int

__init__

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

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

class RenderFlags

Bases: sip.simplewrapper

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

__init__

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

__init__(parent, input_selector=None)

Perform common tab initialization. All tab specific initialization should go in setup().

Parameters:
acceptDrops(self) → bool
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, QActionEvent)
actions(self) → List[QAction]
activate()

This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.

activateWindow(self)
addAction(self, QAction)
addActions(self, object)
adjustSize(self)
autoFillBackground(self) → bool
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
basis_changed
blockSignals(self, bool) → bool
changeEvent(self, QEvent)
childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)
children(self) → object
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: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createChargeProperties()

Create charge and spin properties in the project table in response to the user clicking on the Create Properties button.

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

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deactivate()

This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.

deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, QObject = None) [signal]

devType(self) → int
devicePixelRatio(self) → int
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(self)
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → object
effectiveWinId(self) → sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
error(msg)

Display an error dialog with the specified message

Parameters:msg (str) – The message to include in the error dialog
event(self, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
find(sip.voidptr) → QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

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

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

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

focusInEvent(self, QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, bool) → bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) → Qt.FocusPolicy
focusPreviousChild(self) → bool
focusProxy(self) → QWidget
focusWidget(self) → QWidget
font(self) → QFont
fontInfo(self) → QFontInfo
fontMetrics(self) → QFontMetrics
foregroundRole(self) → QPalette.ColorRole
frameGeometry(self) → QRect
frameSize(self) → QSize
geometry(self) → QRect
getContentsMargins(self) → Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)

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

grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
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)
inherits(self, str) → bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) → Any
insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) → bool
isAncestorOf(self, QWidget) → bool
isEnabled(self) → bool
isEnabledTo(self, QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isRightToLeft(self) → bool
isSignalConnected(self, QMetaMethod) → bool
isVisible(self) → bool
isVisibleTo(self, QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() → QWidget
killTimer(self, int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, QEvent)
loadPerAtomSettings(jag_input, eid=None, title=None)

Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.

Parameters:
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
mapFrom(self, QWidget, QPoint) → QPoint
mapFromGlobal(self, QPoint) → QPoint
mapFromParent(self, QPoint) → QPoint
mapTo(self, QWidget, QPoint) → QPoint
mapToGlobal(self, QPoint) → QPoint
mapToParent(self, QPoint) → QPoint
mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumWidth(self) → int
metaObject(self) → QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]
nativeParentWidget(self) → QWidget
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) → QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
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: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

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

repaint(self)

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

reset()

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.

resize(self, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool
saveGeometry(self) → QByteArray
saveSettings(jag_input, eid)

Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.

Parameters:
scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
setBaseSize(self, int, int)

setBaseSize(self, QSize)

setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)
setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)

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

setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)
setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)
setMinimumHeight(self, int)
setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)

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

setProperty(self, str, Any) → bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

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

setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
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, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) → QPainter
show(self)
showEvent(self, QShowEvent)
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 = <PyQt5.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) → bool
thread(self) → QThread
timerEvent(self, QTimerEvent)
toolTip(self) → str
toolTipDuration(self) → int
tr(self, str, disambiguation: str = None, n: int = -1) → str
underMouse(self) → bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)

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

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) → bool
visibleRegion(self) → QRegion
warning(msg)

Display a warning dialog with the specified message

Parameters:msg (str) – The message to include in the warning dialog
whatsThis(self) → str
wheelEvent(self, QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowFlags
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality
windowOpacity(self) → float
windowRole(self) → str
windowState(self) → Qt.WindowStates
windowTitle(self) → str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType
x(self) → int
y(self) → int
class schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTabPka(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTabBase

The molecule tab used in the PKA panel

MULTIPLE_STRUC_PICK_WARNING = 'Warning: Pick options cannot be used when\nmore than one entry is in the Workspace'
FILE_PICK_WARNING = 'Warning: Pick options cannot be used when\nusing structures from files.'
UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.molecule_top_ui' from '/scr/buildbot/savedbuilds/2019-2/NB/build-148/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/molecule_top_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.molecule_pka_bottom_ui' from '/scr/buildbot/savedbuilds/2019-2/NB/build-148/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/molecule_pka_bottom_ui.py'>)
PKA_ATOM_PROP = 's_m_pKa_atom'
setup()

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

reset()

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.

pickThisAtom(atom_num)

Respond to the atom picking at atom in the “Use this atom” section.

Parameters:atom_num (int) – The atom number that was just picked
pickProjTableAtom(atom_num)

Respond to the atom picking at atom in the “Use pKa atoms from the project table” section.

Parameters:atom_num (int) – The atom number that was just picked
getMmJagKeywords()

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns:All keywords that should be put into the mmjag handle
Return type:dict
Raises:schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
validate()

Make sure that a pka atom has been selected and is a valid atom for the currently selected structure

loadSettings(jag_input)

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters:jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to base the tab settings on
isZwitterionChecked()
isConformationalSearchesChecked()
CHARGE_SPIN_INCONSISTANT_WARNING = 'Warning: Charge and spin multiplicity are inconsistent.'
DrawChildren = 2
DrawWindowBackground = 1
HELP_TOPIC = 'JAGUAR_TOPIC_MOLECULE_FOLDER'
IgnoreMask = 4
MULTIPLE_STRUC_WARNING = 'Warning: Charge and spin multiplicity\ncannot be changed when more than one\nentry is selected.'
NAME = 'Molecule'
class PaintDeviceMetric

Bases: int

__init__

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

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag

Bases: int

__init__

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

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

class RenderFlags

Bases: sip.simplewrapper

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

__init__

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

__init__(parent, input_selector=None)

Perform common tab initialization. All tab specific initialization should go in setup().

Parameters:
acceptDrops(self) → bool
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, QActionEvent)
actions(self) → List[QAction]
activate()

This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.

activateWindow(self)
addAction(self, QAction)
addActions(self, object)
adjustSize(self)
autoFillBackground(self) → bool
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
blockSignals(self, bool) → bool
changeEvent(self, QEvent)
childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)
children(self) → object
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: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createChargeProperties()

Create charge and spin properties in the project table in response to the user clicking on the Create Properties button.

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

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deactivate()

This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.

deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, QObject = None) [signal]

devType(self) → int
devicePixelRatio(self) → int
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(self)
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → object
effectiveWinId(self) → sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
error(msg)

Display an error dialog with the specified message

Parameters:msg (str) – The message to include in the error dialog
event(self, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
find(sip.voidptr) → QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

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

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

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

focusInEvent(self, QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, bool) → bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) → Qt.FocusPolicy
focusPreviousChild(self) → bool
focusProxy(self) → QWidget
focusWidget(self) → QWidget
font(self) → QFont
fontInfo(self) → QFontInfo
fontMetrics(self) → QFontMetrics
foregroundRole(self) → QPalette.ColorRole
frameGeometry(self) → QRect
frameSize(self) → QSize
geometry(self) → QRect
getContentsMargins(self) → Tuple[int, int, int, int]
getDefaultKeywords()

Get the default keywords for this tab. Note that defaults that exist in mmjag should not be explicitly set here.

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)

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

grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
hasFocus(self) → bool
hasHeightForWidth(self) → bool
hasMouseTracking(self) → bool
hasTabletTracking(self) → bool
height(self) → int
heightForWidth(self, int) → int
heightMM(self) → int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) → bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) → Any
insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) → bool
isAncestorOf(self, QWidget) → bool
isEnabled(self) → bool
isEnabledTo(self, QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isRightToLeft(self) → bool
isSignalConnected(self, QMetaMethod) → bool
isVisible(self) → bool
isVisibleTo(self, QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() → QWidget
killTimer(self, int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, QEvent)
loadPerAtomSettings(jag_input, eid=None, title=None)

Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.

Parameters:
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
mapFrom(self, QWidget, QPoint) → QPoint
mapFromGlobal(self, QPoint) → QPoint
mapFromParent(self, QPoint) → QPoint
mapTo(self, QWidget, QPoint) → QPoint
mapToGlobal(self, QPoint) → QPoint
mapToParent(self, QPoint) → QPoint
mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumWidth(self) → int
metaObject(self) → QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]
nativeParentWidget(self) → QWidget
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) → QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
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: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

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

repaint(self)

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

resize(self, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool
saveGeometry(self) → QByteArray
saveSettings(jag_input, eid)

Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.

Parameters:
scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
setBaseSize(self, int, int)

setBaseSize(self, QSize)

setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)
setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)

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

setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)
setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)
setMinimumHeight(self, int)
setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)

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

setProperty(self, str, Any) → bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

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

setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
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, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) → QPainter
show(self)
showEvent(self, QShowEvent)
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 = <PyQt5.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) → bool
thread(self) → QThread
timerEvent(self, QTimerEvent)
toolTip(self) → str
toolTipDuration(self) → int
tr(self, str, disambiguation: str = None, n: int = -1) → str
underMouse(self) → bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)

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

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) → bool
visibleRegion(self) → QRegion
warning(msg)

Display a warning dialog with the specified message

Parameters:msg (str) – The message to include in the warning dialog
whatsThis(self) → str
wheelEvent(self, QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowFlags
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality
windowOpacity(self) → float
windowRole(self) → str
windowState(self) → Qt.WindowStates
windowTitle(self) → str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType
x(self) → int
y(self) → int
class schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTabNoInputSelector(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTab

A Molecule tab that does not use the input selector

setup()

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

setStructure(struc)

Change the structure that this tab is representing

Parameters:struc (schrodinger.structure.Structure) – The structure
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.

getStructure()

Get the structure that this panel is currently representing

createChargeProperties()

Create charge and spin properties in the project table in response to the user clicking on the Create Properties button.

CHARGE_SPIN_INCONSISTANT_WARNING = 'Warning: Charge and spin multiplicity are inconsistent.'
DrawChildren = 2
DrawWindowBackground = 1
HELP_TOPIC = 'JAGUAR_TOPIC_MOLECULE_FOLDER'
IgnoreMask = 4
MULTIPLE_STRUC_WARNING = 'Warning: Charge and spin multiplicity\ncannot be changed when more than one\nentry is selected.'
NAME = 'Molecule'
class PaintDeviceMetric

Bases: int

__init__

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

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag

Bases: int

__init__

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

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

class RenderFlags

Bases: sip.simplewrapper

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

__init__

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

UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.molecule_top_ui' from '/scr/buildbot/savedbuilds/2019-2/NB/build-148/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/molecule_top_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.molecule_std_bottom_ui' from '/scr/buildbot/savedbuilds/2019-2/NB/build-148/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/molecule_std_bottom_ui.py'>)
__init__(parent, input_selector=None)

Perform common tab initialization. All tab specific initialization should go in setup().

Parameters:
acceptDrops(self) → bool
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, QActionEvent)
actions(self) → List[QAction]
activate()

This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.

activateWindow(self)
addAction(self, QAction)
addActions(self, object)
adjustSize(self)
autoFillBackground(self) → bool
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
basis_changed
blockSignals(self, bool) → bool
changeEvent(self, QEvent)
childAt(self, QPoint) → QWidget

childAt(self, int, int) -> QWidget

childEvent(self, QChildEvent)
children(self) → object
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: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget
cursor(self) → QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
deactivate()

This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.

deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, QObject = None) [signal]

devType(self) → int
devicePixelRatio(self) → int
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(self)
disconnectNotify(self, QMetaMethod)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → object
effectiveWinId(self) → sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
error(msg)

Display an error dialog with the specified message

Parameters:msg (str) – The message to include in the error dialog
event(self, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
find(sip.voidptr) → QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

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

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

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

focusInEvent(self, QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, bool) → bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) → Qt.FocusPolicy
focusPreviousChild(self) → bool
focusProxy(self) → QWidget
focusWidget(self) → QWidget
font(self) → QFont
fontInfo(self) → QFontInfo
fontMetrics(self) → QFontMetrics
foregroundRole(self) → QPalette.ColorRole
frameGeometry(self) → QRect
frameSize(self) → QSize
geometry(self) → QRect
getBasis(ignored=None)

Get the currently selected basis. If more than one basis set is specified, mixed_name will be returned. If the tab does not allow for specifying multiple basis sets, then this argument may be ignored.

Parameters:mixed_name (str) – The name to return if more than one basis set is specified
Returns:The currently selected basis
Return type:str
getContentsMargins(self) → Tuple[int, int, int, int]
getDefaultKeywords()

The mmjag default basis set is “”, which would cause a warning, so we set the default basis.

Returns:A keyword dictionary with the default basis set
Return type:dict
getMmJagKeywords()

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns:All keywords that should be put into the mmjag handle
Return type:dict
Raises:schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)

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

grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
hasFocus(self) → bool
hasHeightForWidth(self) → bool
hasMouseTracking(self) → bool
hasTabletTracking(self) → bool
height(self) → int
heightForWidth(self, int) → int
heightMM(self) → int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) → bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) → Any
insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) → bool
isAncestorOf(self, QWidget) → bool
isEnabled(self) → bool
isEnabledTo(self, QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isRightToLeft(self) → bool
isSignalConnected(self, QMetaMethod) → bool
isVisible(self) → bool
isVisibleTo(self, QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() → QWidget
killTimer(self, int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, QEvent)
loadPerAtomSettings(jag_input, eid=None, title=None)

Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.

Parameters:
loadSettings(keywords)

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters:jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to base the tab settings on
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
mapFrom(self, QWidget, QPoint) → QPoint
mapFromGlobal(self, QPoint) → QPoint
mapFromParent(self, QPoint) → QPoint
mapTo(self, QWidget, QPoint) → QPoint
mapToGlobal(self, QPoint) → QPoint
mapToParent(self, QPoint) → QPoint
mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumWidth(self) → int
metaObject(self) → QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)

move(self, int, int)

moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]
nativeParentWidget(self) → QWidget
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, str) [signal]

overrideWindowFlags(self, Union[Qt.WindowFlags, Qt.WindowType])
overrideWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
paintEngine(self) → QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
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: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))

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

repaint(self)

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

reset()

Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using loadSettings with a default schrodinger.application.jaguar.input.JaguarInput object. This function should only be defined in subclasses if there are any settings that cannot be reset via loadSettings.

resize(self, QSize)

resize(self, int, int)

resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) → bool
saveGeometry(self) → QByteArray
saveSettings(jag_input, eid)

Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.

Parameters:
scroll(self, int, int)

scroll(self, int, int, QRect)

sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
setBaseSize(self, int, int)

setBaseSize(self, QSize)

setContentsMargins(self, int, int, int, int)

setContentsMargins(self, QMargins)

setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)

setFixedSize(self, int, int)

setFixedWidth(self, int)
setFocus(self)

setFocus(self, Qt.FocusReason)

setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)

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

setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)

setMask(self, QRegion)

setMaximumHeight(self, int)
setMaximumSize(self, int, int)

setMaximumSize(self, QSize)

setMaximumWidth(self, int)
setMinimumHeight(self, int)
setMinimumSize(self, int, int)

setMinimumSize(self, QSize)

setMinimumWidth(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)

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

setProperty(self, str, Any) → bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeIncrement(self, int, int)

setSizeIncrement(self, QSize)

setSizePolicy(self, QSizePolicy)

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

setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
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, Union[Qt.WindowFlags, Qt.WindowType])
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Union[Qt.WindowStates, Qt.WindowState])
setWindowTitle(self, str)
sharedPainter(self) → QPainter
show(self)
showEvent(self, QShowEvent)
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 = <PyQt5.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) → bool
thread(self) → QThread
timerEvent(self, QTimerEvent)
toolTip(self) → str
toolTipDuration(self) → int
tr(self, str, disambiguation: str = None, n: int = -1) → str
underMouse(self) → bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)

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

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) → bool
validate()

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns:If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.
Return type:str or NoneType
visibleRegion(self) → QRegion
warning(msg)

Display a warning dialog with the specified message

Parameters:msg (str) – The message to include in the warning dialog
whatsThis(self) → str
wheelEvent(self, QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowFlags
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

windowModality(self) → Qt.WindowModality
windowOpacity(self) → float
windowRole(self) → str
windowState(self) → Qt.WindowStates
windowTitle(self) → str
windowTitleChanged

windowTitleChanged(self, str) [signal]

windowType(self) → Qt.WindowType
x(self) → int
y(self) → int