schrodinger.ui.qt.forcefield module

Contains Force Field selector widgets

schrodinger.ui.qt.forcefield.get_custom_opls_dir()[source]

Returns current project opls path if present, else returns global preference custom opls path.

Returns

path to the OPLS directory. no validation occurs for returned directories.

Return type

str

schrodinger.ui.qt.forcefield.has_valid_custom_OPLS_preference()[source]
Returns

whether the custom OPLS directory is a valid S-OPLS path

Return type

bool

class schrodinger.ui.qt.forcefield.OPLSDirResult(value)[source]

Bases: enum.IntEnum

Return object for validate_opls_dir function

ABORT = 0
VALID = 1
DEFAULT = 2
class schrodinger.ui.qt.forcefield.OPLSValidator(parent: PyQt5.QtWidgets.QWidget)[source]

Bases: object

Validates OPLS-related settings. Meant for use by GUIs that may need to block other code while performing validation.

INCOMPATIBLE_PARAMS_MSG = '<html><p>Your customizations\n        <a style="text-decoration:none;color:#3D3DF9;" href="opls_path">(path)</a>\n        are either unavailable or incompatible with the OPLS4 force\n        field currently in use in Schrödinger suite. New custom parameters are\n        needed to accurately model your structures.</p>\n        <p>You may run this job without customizations, but we recommend\n        that you cancel now and generate the new parameters. Use the Force\n        Field Builder, available from a Customize button on your panel or\n        from the Task Tool.</p>'
__init__(parent: PyQt5.QtWidgets.QWidget)[source]
Variables

parent (QWidget) – The parent object from which to display messageboxes

property validating: bool

Return whether or not the validator is currently performing validation.

validateOPLSDir(opls_dir: Optional[str] = None, allow_default_dialog: bool = True) schrodinger.ui.qt.forcefield.OPLSDirResult[source]

Return validation results of OPLS_DIR. If invalid, attempt to update the OPLS_DIR. If invalid and can’t update OPLS_DIR, optionally prompt ValidateOplsDirMessageBox. See validate_opls_dir() for full documentation.

Parameters
  • opls_dir – Path to the custom OPLS directory. Use to avoid calling get_custom_opls_dir() twice in the event that the function is already called outside of this method. If not given or None the validation will be done for the user’s preferences custom OPLS directory.

  • allow_default_dialog – whether the user may be presented with the dialog allowing them to run with the default OPLS dir.

class schrodinger.ui.qt.forcefield.ForceFieldSelector(layout=None, show_when_no_choice=False, parent=None, stretch=True, add_customize_force_field=True)[source]

Bases: PyQt5.QtWidgets.QFrame

__init__(layout=None, show_when_no_choice=False, parent=None, stretch=True, add_customize_force_field=True)[source]

Initialize the force field selector widget

Parameters
  • layout (PyQt5.QtWidgets.QLayout) – The layout to add this widget to

  • show_when_no_choice (bool) – Whether to show the ffs even if the user has no choice of force fields

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

  • stretch (bool) – If layout is supplied, the default behavior is to add a stretch to the layout after this Frame is added to it. Setting stretch to False prevents the stretch from being added to the layout. It has no effect if layout is not provided.

  • add_customize_force_field (bool) – Whether or not to add the customize force field widgets.

layout(self) QLayout
property has_valid_opls_dir

Checks whether Maestro preferences point to a valid S-OPLS directory.

Returns

whether the OPLS dir is valid

Return type

bool

setF16Only()[source]

Reset force field menu and include only F16 force field in the menu. If OPLS license is not available exception is raised. This method is intended to be used only with panels that require OPLS license to run.

getSelectionForceField(index: Optional[int] = None) str[source]

Return the string representation of the selected force field. If index is passed, the force field name at that index is returned. Because Maestro panels using this selector set options based on the common OPLS names, extracted names are regularized to be compatible.

Parameters

index – combo box index

Returns

the name corresponding to the selected force field

setSelectionForceField(force_field_int)[source]

Set the force_field_menu’s current text to the name matching the force field int. Will raise a key error if the int does not correspond to a possible selection and a value error if the int does not correspond to an available selection.

:param force_field_int the integer corresponding to the force field :type force_field int :return: None

getSelectionForceFieldInt()[source]

Return the integer representation of the current force field. For names without mappable integers (i.e. those loaded by the MaestroForceFieldSelector) -1 is returned.

Return type

int

getCustomOPLSDIR()[source]

Return OPLSDIR suitable for passing to jobcontrol through -OPLSDIR or None if usage of a custom directory is not selected.

Return type

str

Returns

string of OPLS dir or None custom forcefield not selected

sanitizeCustomOPLSDir(allow_default_dialog=True)[source]

Sanitize the custom OPLS directory if a custom OPLS dir is used.

If a custom OPLS directory is used that is not acceptable a dialog will be presented to allow the user to abort, or use the default parameters, see also validate_opls_dir.

Note: A side-effect of this method call is that the custom force field checkbox may be unchecked. This means that self.getCustomOPLSDir() has to be called (again) if this method returns True in order to determine what the actual opls directory is that should be used.

Parameters

allow_default_dialog (bool) – whether the user may be presented with the dialog allowing them to run with the default OPLS dir.

Returns

False if the custom OPLS dir choice is not acceptable. True in all other cases

Return type

bool

update()[source]

Synchronize the maestro preferences with the selector.

hide()[source]

Hide all the children of the QFrame object and then hide the QFrame itself.

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

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
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
ForceFieldSelector.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: PyQt5.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)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

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

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(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) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) 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
hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
ForceFieldSelector.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)
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
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)
ForceFieldSelector.move(self, int, int) -> None
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.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
ForceFieldSelector.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
ForceFieldSelector.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
saveGeometry(self) QByteArray
ForceFieldSelector.scroll(self, int, int)
ForceFieldSelector.scroll(self, int, int, QRect) -> None
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)
ForceFieldSelector.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
ForceFieldSelector.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)
ForceFieldSelector.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)
ForceFieldSelector.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
ForceFieldSelector.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
ForceFieldSelector.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, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
ForceFieldSelector.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)
ForceFieldSelector.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)
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.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.ui.qt.forcefield.ForceFieldSelectorUi(parent=None)[source]

Bases: schrodinger.ui.qt.forcefield.ForceFieldSelector

A forcefield selector that accepts the standard QFrame initialization arguments so it can be used directly in Qt Designer by promoting a QFrame.

__init__(parent=None)[source]

Initialize the force field selector widget

Parameters
  • layout (PyQt5.QtWidgets.QLayout) – The layout to add this widget to

  • show_when_no_choice (bool) – Whether to show the ffs even if the user has no choice of force fields

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

  • stretch (bool) – If layout is supplied, the default behavior is to add a stretch to the layout after this Frame is added to it. Setting stretch to False prevents the stretch from being added to the layout. It has no effect if layout is not provided.

  • add_customize_force_field (bool) – Whether or not to add the customize force field widgets.

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

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
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
ForceFieldSelectorUi.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: PyQt5.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)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

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

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(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) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
getCustomOPLSDIR()

Return OPLSDIR suitable for passing to jobcontrol through -OPLSDIR or None if usage of a custom directory is not selected.

Return type

str

Returns

string of OPLS dir or None custom forcefield not selected

getSelectionForceField(index: Optional[int] = None) str

Return the string representation of the selected force field. If index is passed, the force field name at that index is returned. Because Maestro panels using this selector set options based on the common OPLS names, extracted names are regularized to be compatible.

Parameters

index – combo box index

Returns

the name corresponding to the selected force field

getSelectionForceFieldInt()

Return the integer representation of the current force field. For names without mappable integers (i.e. those loaded by the MaestroForceFieldSelector) -1 is returned.

Return type

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]) 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
property has_valid_opls_dir

Checks whether Maestro preferences point to a valid S-OPLS directory.

Returns

whether the OPLS dir is valid

Return type

bool

height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide()

Hide all the children of the QFrame object and then hide the QFrame itself.

hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
ForceFieldSelectorUi.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)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
ForceFieldSelectorUi.move(self, int, int) -> None
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.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
ForceFieldSelectorUi.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
ForceFieldSelectorUi.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
sanitizeCustomOPLSDir(allow_default_dialog=True)

Sanitize the custom OPLS directory if a custom OPLS dir is used.

If a custom OPLS directory is used that is not acceptable a dialog will be presented to allow the user to abort, or use the default parameters, see also validate_opls_dir.

Note: A side-effect of this method call is that the custom force field checkbox may be unchecked. This means that self.getCustomOPLSDir() has to be called (again) if this method returns True in order to determine what the actual opls directory is that should be used.

Parameters

allow_default_dialog (bool) – whether the user may be presented with the dialog allowing them to run with the default OPLS dir.

Returns

False if the custom OPLS dir choice is not acceptable. True in all other cases

Return type

bool

saveGeometry(self) QByteArray
ForceFieldSelectorUi.scroll(self, int, int)
ForceFieldSelectorUi.scroll(self, int, int, QRect) -> None
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)
ForceFieldSelectorUi.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
ForceFieldSelectorUi.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)
setF16Only()

Reset force field menu and include only F16 force field in the menu. If OPLS license is not available exception is raised. This method is intended to be used only with panels that require OPLS license to run.

setFixedHeight(self, int)
setFixedSize(self, QSize)
ForceFieldSelectorUi.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)
ForceFieldSelectorUi.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
ForceFieldSelectorUi.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
ForceFieldSelectorUi.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, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setSelectionForceField(force_field_int)

Set the force_field_menu’s current text to the name matching the force field int. Will raise a key error if the int does not correspond to a possible selection and a value error if the int does not correspond to an available selection.

:param force_field_int the integer corresponding to the force field :type force_field int :return: None

setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
ForceFieldSelectorUi.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)
ForceFieldSelectorUi.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()

Synchronize the maestro preferences with the selector.

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.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.ui.qt.forcefield.MacrocycleForceFieldSelector(layout=None, show_when_no_choice=False, parent=None, stretch=True, add_customize_force_field=True)[source]

Bases: schrodinger.ui.qt.forcefield.ForceFieldSelector

A forcefield widget that contains an entry for MMFFs

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
__init__(layout=None, show_when_no_choice=False, parent=None, stretch=True, add_customize_force_field=True)

Initialize the force field selector widget

Parameters
  • layout (PyQt5.QtWidgets.QLayout) – The layout to add this widget to

  • show_when_no_choice (bool) – Whether to show the ffs even if the user has no choice of force fields

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

  • stretch (bool) – If layout is supplied, the default behavior is to add a stretch to the layout after this Frame is added to it. Setting stretch to False prevents the stretch from being added to the layout. It has no effect if layout is not provided.

  • add_customize_force_field (bool) – Whether or not to add the customize force field widgets.

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
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
MacrocycleForceFieldSelector.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: PyQt5.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)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

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

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(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) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
getCustomOPLSDIR()

Return OPLSDIR suitable for passing to jobcontrol through -OPLSDIR or None if usage of a custom directory is not selected.

Return type

str

Returns

string of OPLS dir or None custom forcefield not selected

getSelectionForceField(index: Optional[int] = None) str

Return the string representation of the selected force field. If index is passed, the force field name at that index is returned. Because Maestro panels using this selector set options based on the common OPLS names, extracted names are regularized to be compatible.

Parameters

index – combo box index

Returns

the name corresponding to the selected force field

getSelectionForceFieldInt()

Return the integer representation of the current force field. For names without mappable integers (i.e. those loaded by the MaestroForceFieldSelector) -1 is returned.

Return type

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]) 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
property has_valid_opls_dir

Checks whether Maestro preferences point to a valid S-OPLS directory.

Returns

whether the OPLS dir is valid

Return type

bool

height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide()

Hide all the children of the QFrame object and then hide the QFrame itself.

hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
MacrocycleForceFieldSelector.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)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
MacrocycleForceFieldSelector.move(self, int, int) -> None
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.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
MacrocycleForceFieldSelector.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
MacrocycleForceFieldSelector.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
sanitizeCustomOPLSDir(allow_default_dialog=True)

Sanitize the custom OPLS directory if a custom OPLS dir is used.

If a custom OPLS directory is used that is not acceptable a dialog will be presented to allow the user to abort, or use the default parameters, see also validate_opls_dir.

Note: A side-effect of this method call is that the custom force field checkbox may be unchecked. This means that self.getCustomOPLSDir() has to be called (again) if this method returns True in order to determine what the actual opls directory is that should be used.

Parameters

allow_default_dialog (bool) – whether the user may be presented with the dialog allowing them to run with the default OPLS dir.

Returns

False if the custom OPLS dir choice is not acceptable. True in all other cases

Return type

bool

saveGeometry(self) QByteArray
MacrocycleForceFieldSelector.scroll(self, int, int)
MacrocycleForceFieldSelector.scroll(self, int, int, QRect) -> None
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)
MacrocycleForceFieldSelector.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
MacrocycleForceFieldSelector.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)
setF16Only()

Reset force field menu and include only F16 force field in the menu. If OPLS license is not available exception is raised. This method is intended to be used only with panels that require OPLS license to run.

setFixedHeight(self, int)
setFixedSize(self, QSize)
MacrocycleForceFieldSelector.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)
MacrocycleForceFieldSelector.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
MacrocycleForceFieldSelector.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
MacrocycleForceFieldSelector.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, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setSelectionForceField(force_field_int)

Set the force_field_menu’s current text to the name matching the force field int. Will raise a key error if the int does not correspond to a possible selection and a value error if the int does not correspond to an available selection.

:param force_field_int the integer corresponding to the force field :type force_field int :return: None

setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
MacrocycleForceFieldSelector.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)
MacrocycleForceFieldSelector.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()

Synchronize the maestro preferences with the selector.

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.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.ui.qt.forcefield.ffComboBox(text, **kwargs)[source]

Bases: schrodinger.ui.qt.swidgets.SLabeledComboBox

showEvent(event)[source]

Override show event to update the default value in case the user has updated maestro preferences.

AdjustToContents = 0
AdjustToContentsOnFirstShow = 1
AdjustToMinimumContentsLength = 2
AdjustToMinimumContentsLengthWithIcon = 3
DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
InsertAfterCurrent = 4
InsertAlphabetically = 6
InsertAtBottom = 3
InsertAtCurrent = 2
InsertAtTop = 1
InsertBeforeCurrent = 5
class InsertPolicy

Bases: int

NoInsert = 0
class PaintDeviceMetric

Bases: int

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

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class SizeAdjustPolicy

Bases: int

__init__(text, **kwargs)

Create a SLabledComboBox instance

Parameters
  • text (str) – The text of the label

  • side (str) – ‘left’ if the label should appear to the left of the ComboBox (default), or ‘top’ if the label should appear above it

  • stretch (bool) – Whether to put a stretch after the ComboBox (or after the after_label). Default is True, even if side=’top’.

  • after_label (str) – Label text to put after the ComboBox - default is None

  • items (list) – list of items (str) to be added to the ComboBox

  • default_item (str) – text of the item to select initially and upon reset

  • default_index (int) – the index of the item to select initially and upon reset. default_item overrides this parameter.

  • command (callable) – The slot to connect to the currentIndexChanged[str] signal. This command will be called when the default item is selected during initialization unless nocall=True.

  • nocall (bool) – True if command should not be called during initialization, False otherwise

  • layout (QLayout) – layout to place the LabeledEdit in

  • tip (str) – The tooltip for the labels and combobox

  • itemdict (collections.OrderedDict) – An OrderedDictionary with ComboBox items as keys and data as values. The data for the current ComboBox item is returned by the currentData method. If both items and itemdict are given, items are added first.

  • min_width (int) – this property holds the minimum number of characters that should fit into the combobox

__len__()

Return len(self).

acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
activated

activated(self, int) [signal] activated(self, str) [signal]

addAction(text, callback)

Add an “action” menu item. When selected by the user, it will invoke the callback and re-select the previously selected item.

addActions(self, Iterable[QAction])
addItem(*args, **kwargs)

Add given items and emit signals as needed.

addItems(*args, **kwargs)

Add given items and emit signals as needed.

addItemsFromDict(items)

Add items to the combo box from a dictionary of {text: user_data}. Note that setting the order of elements requires a collections.OrderedDict

Parameters

items (dict) – A dictionary of {text: user_data} to add to the combo box

adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
ffComboBox.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clear(self)
clearEditText(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
count(self) int
create(self, window: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
currentData(role=256)

Get the user data for the currently selected item

Parameters

role (int) – The role to retrieve data for

Returns

The user data

currentIndex(self) int
currentIndexChanged
currentString()

Obsolete. Use QComboBox.currentText() instead.

Return type

str

Returns

The currentText() value of the ComboBox converted to a string

currentText(self) str
currentTextChanged

currentTextChanged(self, str) [signal]

cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

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

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

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(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)
duplicatesEnabled(self) bool
dynamicPropertyNames(self) List[QByteArray]
editTextChanged

editTextChanged(self, str) [signal]

effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.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]
findData(self, Any, role: int = Qt.UserRole, flags: Union[Qt.MatchFlags, Qt.MatchFlag] = Qt.MatchExactly | Qt.MatchCaseSensitive) int
findDataPy(data, role=256)

Get the index of the item containing the specified data. Comparisons are done in Python rather than in C++ (as they are in findData), so Python types without a direct C++ mapping can be compared correctly.

Parameters
  • data (object) – The data to search for

  • role (int) – The role to search

Raises

ValueError – If the specified data cannot be found

findText(self, str, flags: Union[Qt.MatchFlags, Qt.MatchFlag] = Qt.MatchExactly | Qt.MatchCaseSensitive) int
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]) 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
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
hidePopup(self)
highlighted

highlighted(self, int) [signal] highlighted(self, str) [signal]

iconSize(self) QSize
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionComboBox)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
inputMethodQuery(self, Qt.InputMethodQuery, Any) Any
ffComboBox.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
insertItem(self, int, str, userData: Any = None)
insertItem(self, int, QIcon, str, userData: Any = None) None
insertItems(self, int, Iterable[str])
insertPolicy(self) QComboBox.InsertPolicy
insertSeparator(self, int)
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEditable(self) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
itemData(self, int, role: int = Qt.UserRole) Any
itemDelegate(self) QAbstractItemDelegate
itemIcon(self, int) QIcon
itemText(self, int) str
items()

Return the current list of items in the combo box.

Return type

list

Returns

the current list of items

keyPressEvent(event)

Ignore Up/Down key press events if any action items are present. In the future, consider re-implementing these handlers; it’s a non- trivial task. See http://code.metager.de/source/xref/lib/qt/src/gui/widgets/qcombobox.cpp#2931

keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
lineEdit(self) QLineEdit
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
maxCount(self) int
maxVisibleItems(self) int
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
minimumContentsLength(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
model(self) QAbstractItemModel
modelColumn(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
ffComboBox.move(self, int, int) -> None
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)
removeItem(self, int)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
ffComboBox.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
reset()

Reset the labels and ComboBox to their default values

resize(self, QSize)
ffComboBox.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
rootModelIndex(self) QModelIndex
saveGeometry(self) QByteArray
ffComboBox.scroll(self, int, int)
ffComboBox.scroll(self, int, int, QRect) -> None
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)
ffComboBox.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
setCompleter(self, QCompleter)
ffComboBox.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCurrentData(data, role=256)

Select the index with the specified user data

Parameters
  • text – The user data to select

  • role (int) – The role to search

Raises

ValueError – If the specified data is not found in the combo box

setCurrentIndex(self, int)
setCurrentText(text)

Set the combobox to the item with the supplied text

Parameters

text (str) – The text of the item to make the current item

Raise

ValueError if no item with text exists

setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setDuplicatesEnabled(self, bool)
setEditText(self, str)
setEditable(self, bool)
setEnabled(state)

Set all child widgets to enabled state of state

Parameters

state (bool) – True if widgets should be enabled, False if not

setFixedHeight(self, int)
setFixedSize(self, QSize)
ffComboBox.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)
ffComboBox.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setIconSize(self, QSize)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setInsertPolicy(self, QComboBox.InsertPolicy)
setItemData(self, int, Any, role: int = Qt.ItemDataRole.UserRole)
setItemDelegate(self, QAbstractItemDelegate)
setItemIcon(self, int, QIcon)
setItemText(self, int, str)
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineEdit(self, QLineEdit)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaxCount(self, int)
setMaxVisibleItems(self, int)
setMaximumHeight(self, int)
ffComboBox.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMinimumContentsLength(self, int)
setMinimumHeight(self, int)
ffComboBox.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setModel(self, QAbstractItemModel)
setModelColumn(self, int)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setRootModelIndex(self, QModelIndex)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeAdjustPolicy(self, QComboBox.SizeAdjustPolicy)
ffComboBox.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)
ffComboBox.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setValidator(self, QValidator)
setView(self, QAbstractItemView)
setVisible(state)

Set all child widgets to visible state of state

Parameters

state (bool) – True if widgets should be visible, False if not

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)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
showPopup(self)
signalsBlocked(self) bool
size(self) QSize
sizeAdjustPolicy(self) QComboBox.SizeAdjustPolicy
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) None
update(self, QRegion) None
ffComboBox.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
validator(self) QValidator
view(self) QAbstractItemView
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.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
mylayout

Place this layout into the parent GUI, not the ComboBox

schrodinger.ui.qt.forcefield.use_custom_opls_dir_preference()[source]

If specified, sets the custom OPLSDIR Maestro preference into the env in a context managed scope.

class schrodinger.ui.qt.forcefield.ValidateOplsDirMessageBox(opls_dir, parent=None, incompatible_params_msg='<html><p>Your customizations\n        <a style="text-decoration:none;color:#3D3DF9;" href="opls_path">(path)</a>\n        are either unavailable or incompatible with the OPLS4 force\n        field currently in use in Schrödinger suite. New custom parameters are\n        needed to accurately model your structures.</p>\n        <p>You may run this job without customizations, but we recommend\n        that you cancel now and generate the new parameters. Use the Force\n        Field Builder, available from a Customize button on your panel or\n        from the Task Tool.</p>')[source]

Bases: schrodinger.ui.qt.messagebox.MessageBox

A message box allowing the user to cancel when the custom opls dir is not valid, or run with the default opls dir.

A check box exists to allow unset the Maestro preference for using the custom opls dir.

Variables
  • title (str) – dialog window title

  • text (str) – the message text

  • cancel_btn (QtWidgets.QPushButton) – the cancel button

  • run_defaults_btn (QtWidgets.QPushButton) – the ‘Run with Defaults’ button

  • incompatible_params_msg (str) – the message to display when incompatible parameters are found.

TITLE = 'Custom Parameters Incompatible'
CB_TEXT = 'Do not show this message again'
__init__(opls_dir, parent=None, incompatible_params_msg='<html><p>Your customizations\n        <a style="text-decoration:none;color:#3D3DF9;" href="opls_path">(path)</a>\n        are either unavailable or incompatible with the OPLS4 force\n        field currently in use in Schrödinger suite. New custom parameters are\n        needed to accurately model your structures.</p>\n        <p>You may run this job without customizations, but we recommend\n        that you cancel now and generate the new parameters. Use the Force\n        Field Builder, available from a Customize button on your panel or\n        from the Task Tool.</p>')[source]
Parameters
  • parent (QtWidgets.QWidget) – the parent widget

  • title (str) – the dialog title

  • text (str) – the message

  • save_response_key (str or NoneType) –

    When set, message box will show a “Do not show again” checkbox. The value provided will be used to generate a preference key. See add_prefix_to_key for more information on how the preference key is generated.

    The preference is only stored if the checkbox is checked. If it is unchecked, instead of storing a False, no preference is stored at all. This allows subclasses to make the distinction between saving a False response and not saving the response at all.

  • add_prefix_to_key

    Whether to prepend some basic context to the response_key (module_name, class_name`*`) in order to unique-ify the key. If set to False, the value provided for save_response_key will be used as-is, and the user is responsible for ensuring the key does not clash with any other preference keys.

    * If a parent is set for the messagebox, then the class name of parent will be used for class_name, otherwise the class name of the message box will be used.

  • icon – the icon to show - see QMessageBox documentation for details

getResponse()[source]

Override this method to specify the nature of the “response” to save. Here it is simply True, to indicate that the “Do not show this again” checkbox has been checked.

Abort = 262144
AcceptRole = 0
Accepted = 1
ActionRole = 3
Apply = 33554432
ApplyRole = 8
ButtonMask = -769
class ButtonRole

Bases: int

Cancel = 4194304
Close = 2097152
Critical = 3
Default = 256
DestructiveRole = 2
class DialogCode

Bases: int

Discard = 8388608
DrawChildren = 2
DrawWindowBackground = 1
Escape = 512
FirstButton = 1024
FlagMask = 768
Help = 16777216
HelpRole = 4
class Icon

Bases: int

Ignore = 1048576
IgnoreMask = 4
Information = 1
InvalidRole = -1
LastButton = 134217728
No = 65536
NoAll = 131072
NoButton = 0
NoIcon = 0
NoRole = 6
NoToAll = 131072
Ok = 1024
Open = 8192
class PaintDeviceMetric

Bases: int

PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Question = 4
RejectRole = 1
Rejected = 0
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
Reset = 67108864
ResetRole = 7
RestoreDefaults = 134217728
Retry = 524288
STRINGED_RESPONSES = {True: 'TRUE_RESPONSE', False: 'FALSE_RESPONSE', None: 'NONE_RESPONSE'}
Save = 2048
SaveAll = 4096
class StandardButton

Bases: int

class StandardButtons
class StandardButtons(Union[QMessageBox.StandardButtons, QMessageBox.StandardButton]) None
class StandardButtons(QMessageBox.StandardButtons) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
TYPED_RESPONSES = {'FALSE_RESPONSE': False, 'NONE_RESPONSE': None, 'TRUE_RESPONSE': True}
Warning = 2
Yes = 16384
YesAll = 32768
YesRole = 5
YesToAll = 32768
ValidateOplsDirMessageBox.about(QWidget, str, str)
aboutQt(QWidget, title: str = '')
accept(self)
acceptDrops(self) bool
accepted

accepted(self) [signal]

accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
addButton(self, QAbstractButton, QMessageBox.ButtonRole)
addButton(self, str, QMessageBox.ButtonRole) QPushButton
addButton(self, QMessageBox.StandardButton) QPushButton
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
button(self, QMessageBox.StandardButton) QAbstractButton
buttonClicked

buttonClicked(self, QAbstractButton) [signal]

buttonRole(self, QAbstractButton) QMessageBox.ButtonRole
buttons(self) List[QAbstractButton]
changeEvent(self, QEvent)
checkBox(self) QCheckBox
childAt(self, QPoint) QWidget
ValidateOplsDirMessageBox.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
clickedButton(self) QAbstractButton
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: PyQt5.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) QWidget
ValidateOplsDirMessageBox.critical(QWidget, str, str, buttons: Union[QMessageBox.StandardButtons, QMessageBox.StandardButton] = QMessageBox.Ok, defaultButton: QMessageBox.StandardButton = QMessageBox.NoButton) -> QMessageBox.StandardButton
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

customEvent(self, QEvent)
defaultButton(self) QPushButton
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

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

detailedText(self) str
devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
done(self, int)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
escapeButton(self) QAbstractButton
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
exec(self) int
exec_()

In Python3, exec is no longer a reserved word, so PyQt now provides exec wrappings of Qt exec methods. Preserving exec_ for backwards compatibility.

find(PyQt5.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]
finished

finished(self, int) [signal]

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
forgetResponse()
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]) 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(self, QHideEvent)
icon(self) QMessageBox.Icon
iconPixmap(self) QPixmap
ValidateOplsDirMessageBox.information(QWidget, str, str, buttons: Union[QMessageBox.StandardButtons, QMessageBox.StandardButton] = QMessageBox.Ok, defaultButton: QMessageBox.StandardButton = QMessageBox.NoButton) -> QMessageBox.StandardButton
informativeText(self) str
inherits(self, str) bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
ValidateOplsDirMessageBox.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
isSizeGripEnabled(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
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)
ValidateOplsDirMessageBox.move(self, int, int) -> None
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]

open(self)
open(self, PYQT_SLOT) None
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.

ValidateOplsDirMessageBox.question(QWidget, str, str, buttons: Union[QMessageBox.StandardButtons, QMessageBox.StandardButton] = QMessageBox.StandardButtons(QMessageBox.Yes|QMessageBox.No), defaultButton: QMessageBox.StandardButton = QMessageBox.NoButton) -> QMessageBox.StandardButton
raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
reject(self)
rejected

rejected(self) [signal]

releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeButton(self, QAbstractButton)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
ValidateOplsDirMessageBox.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
ValidateOplsDirMessageBox.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
result(self) int
saveGeometry(self) QByteArray
ValidateOplsDirMessageBox.scroll(self, int, int)
ValidateOplsDirMessageBox.scroll(self, int, int, QRect) -> None
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)
ValidateOplsDirMessageBox.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
setCheckBox(self, QCheckBox)
ValidateOplsDirMessageBox.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDefaultButton(self, QPushButton)
setDefaultButton(self, QMessageBox.StandardButton) None
setDetailedText(self, str)
setDisabled(self, bool)
setEnabled(self, bool)
setEscapeButton(self, QAbstractButton)
setEscapeButton(self, QMessageBox.StandardButton) None
setFixedHeight(self, int)
setFixedSize(self, QSize)
ValidateOplsDirMessageBox.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)
ValidateOplsDirMessageBox.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setIcon(self, QMessageBox.Icon)
setIconPixmap(self, QPixmap)
setInformativeText(self, str)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
ValidateOplsDirMessageBox.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMinimumHeight(self, int)
ValidateOplsDirMessageBox.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setModal(self, bool)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setResult(self, int)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeGripEnabled(self, bool)
ValidateOplsDirMessageBox.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStandardButtons(self, Union[QMessageBox.StandardButtons, QMessageBox.StandardButton])
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
ValidateOplsDirMessageBox.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setText(self, str)
setTextFormat(self, Qt.TextFormat)
setTextInteractionFlags(self, Union[Qt.TextInteractionFlags, Qt.TextInteractionFlag])
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)
standardButton(self, QAbstractButton) QMessageBox.StandardButton
standardButtons(self) QMessageBox.StandardButtons
standardIcon(QMessageBox.Icon) QPixmap
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
text(self) str
textFormat(self) Qt.TextFormat
textInteractionFlags(self) Qt.TextInteractionFlags
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) None
update(self, QRegion) None
ValidateOplsDirMessageBox.update(self, int, int, int, int) -> None
updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
ValidateOplsDirMessageBox.warning(QWidget, str, str, buttons: Union[QMessageBox.StandardButtons, QMessageBox.StandardButton] = QMessageBox.Ok, defaultButton: QMessageBox.StandardButton = QMessageBox.NoButton) -> QMessageBox.StandardButton
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.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
schrodinger.ui.qt.forcefield.validate_opls_dir(opls_dir, parent=None, incompatible_params_msg='<html><p>Your customizations\n        <a style="text-decoration:none;color:#3D3DF9;" href="opls_path">(path)</a>\n        are either unavailable or incompatible with the OPLS4 force\n        field currently in use in Schrödinger suite. New custom parameters are\n        needed to accurately model your structures.</p>\n        <p>You may run this job without customizations, but we recommend\n        that you cancel now and generate the new parameters. Use the Force\n        Field Builder, available from a Customize button on your panel or\n        from the Task Tool.</p>', allow_default_dialog=True)[source]

Determine whether the automatically upgraded OPLS_DIR is valid.

Display a message box to inform the user whether an automatic upgrade was performed.

If the OPLS dir remains invalid and allow_default_dialog is True a dialog allowing the user to use the default OPLS dir is presented.

Parameters
  • opls_dir (str or None) – the opls directory path or None

  • parent (QtWidgets.QtWidget) – the QtWidget used to post dialogs

  • incompatible_params_msg (str) – the message to display when incompatible parameters are found. Default is for ValidateOplsDirMessageBox to use FFS_INCOMPATIBLE_PARAMS_MSG.

  • allow_default_dialog (bool) – whether the user may be presented with the ValidateOplsDirMessageBox allowing them to run with the default OPLS dir.

Returns

the validation result

Return type

OPLSDirResult

schrodinger.ui.qt.forcefield.launch_ffbuilder_gui()[source]

Launch the Force Field builder panel

class schrodinger.ui.qt.forcefield.MaestroForceFieldSelector(panel, mmod_ffoptions=None, *args, **kwargs)[source]

Bases: schrodinger.ui.qt.forcefield.ForceFieldSelector

This class is intened to use only for Maestro cpp panels that uses force field selectors to set force field names

Signals emitted by this class.

Variables
  • forcefieldOptionChanged – Signal emitted when the force field selection is changed. Emitted with: - the current selection of force field - the cpp panel name in which the selector is embedded

  • useCustomforceFieldToggled – Signal emitted when ‘Use custom force field’ toggle state is changed. Emitted with: - the cpp panel name in which the selector is embedded - the current toggle state

forcefieldOptionChanged
useCustomForceFieldToggled
__init__(panel, mmod_ffoptions=None, *args, **kwargs)[source]

Initialize the Maestro force field selector widget

Parameters
  • panel (str) – is the cpp panel name (used with showpanel command in Maestro)

  • mmod_ffoptions (list or None) – the list of forcefield names supported by macromodel cpp panel

setForceField(name: str)[source]

Set the force_field_menu’s current text to the name matching the force field name. Because Maestro panels using this selector set with values based on the common OPLS names, they must be translated to available display names.

Parameters

name – the name corresponding to the force field

getForceFieldOptions() List[str][source]

Obtain names for all available force field choices in the selector. Because Maestro panels using this selector set options based on the common OPLS names, extracted names are regularized to be compatible.

Returns

all available combo box options

Box = 1
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric

Bases: int

Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag

Bases: int

class RenderFlags
class RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) None
class RenderFlags(QWidget.RenderFlags) None

Bases: sip.simplewrapper

__init__(*args, **kwargs)
class Shadow

Bases: int

Shadow_Mask = 240
class Shape

Bases: int

Shape_Mask = 15
class StyleMask

Bases: int

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
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
MaestroForceFieldSelector.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: PyQt5.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)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

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

devType(self) int
devicePixelRatio(self) int
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(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) PyQt5.sip.voidptr
ensurePolished(self)
enterEvent(self, QEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
find(PyQt5.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) List[QObject]
focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameRect(self) QRect
frameShadow(self) QFrame.Shadow
frameShape(self) QFrame.Shape
frameSize(self) QSize
frameStyle(self) int
frameWidth(self) int
geometry(self) QRect
getContentsMargins(self) Tuple[int, int, int, int]
getCustomOPLSDIR()

Return OPLSDIR suitable for passing to jobcontrol through -OPLSDIR or None if usage of a custom directory is not selected.

Return type

str

Returns

string of OPLS dir or None custom forcefield not selected

getSelectionForceField(index: Optional[int] = None) str

Return the string representation of the selected force field. If index is passed, the force field name at that index is returned. Because Maestro panels using this selector set options based on the common OPLS names, extracted names are regularized to be compatible.

Parameters

index – combo box index

Returns

the name corresponding to the selected force field

getSelectionForceFieldInt()

Return the integer representation of the current force field. For names without mappable integers (i.e. those loaded by the MaestroForceFieldSelector) -1 is returned.

Return type

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]) 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
property has_valid_opls_dir

Checks whether Maestro preferences point to a valid S-OPLS directory.

Returns

whether the OPLS dir is valid

Return type

bool

height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide()

Hide all the children of the QFrame object and then hide the QFrame itself.

hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
initStyleOption(self, QStyleOptionFrame)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHints
inputMethodQuery(self, Qt.InputMethodQuery) Any
MaestroForceFieldSelector.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)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFromGlobal(self, QPoint) QPoint
mapFromParent(self, QPoint) QPoint
mapTo(self, QWidget, QPoint) QPoint
mapToGlobal(self, QPoint) QPoint
mapToParent(self, QPoint) QPoint
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
MaestroForceFieldSelector.move(self, int, int) -> None
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.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.RenderFlag.DrawWindowBackground | QWidget.RenderFlag.DrawChildren)) None
repaint(self)
MaestroForceFieldSelector.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
MaestroForceFieldSelector.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, Union[QByteArray, bytes, bytearray]) bool
sanitizeCustomOPLSDir(allow_default_dialog=True)

Sanitize the custom OPLS directory if a custom OPLS dir is used.

If a custom OPLS directory is used that is not acceptable a dialog will be presented to allow the user to abort, or use the default parameters, see also validate_opls_dir.

Note: A side-effect of this method call is that the custom force field checkbox may be unchecked. This means that self.getCustomOPLSDir() has to be called (again) if this method returns True in order to determine what the actual opls directory is that should be used.

Parameters

allow_default_dialog (bool) – whether the user may be presented with the dialog allowing them to run with the default OPLS dir.

Returns

False if the custom OPLS dir choice is not acceptable. True in all other cases

Return type

bool

saveGeometry(self) QByteArray
MaestroForceFieldSelector.scroll(self, int, int)
MaestroForceFieldSelector.scroll(self, int, int, QRect) -> None
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)
MaestroForceFieldSelector.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
MaestroForceFieldSelector.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)
setF16Only()

Reset force field menu and include only F16 force field in the menu. If OPLS license is not available exception is raised. This method is intended to be used only with panels that require OPLS license to run.

setFixedHeight(self, int)
setFixedSize(self, QSize)
MaestroForceFieldSelector.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)
MaestroForceFieldSelector.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLineWidth(self, int)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
MaestroForceFieldSelector.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMidLineWidth(self, int)
setMinimumHeight(self, int)
MaestroForceFieldSelector.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, Union[Qt.WindowFlags, Qt.WindowType]) None
setProperty(self, str, Any) bool
setSelectionForceField(force_field_int)

Set the force_field_menu’s current text to the name matching the force field int. Will raise a key error if the int does not correspond to a possible selection and a value error if the int does not correspond to an available selection.

:param force_field_int the integer corresponding to the force field :type force_field int :return: None

setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
MaestroForceFieldSelector.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)
MaestroForceFieldSelector.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()

Synchronize the maestro preferences with the selector.

updateGeometry(self)
updateMicroFocus(self)
updatesEnabled(self) bool
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt5.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
schrodinger.ui.qt.forcefield.get_maestro_forcefield_selector(panel, default_opls, mmod_ffoptions, show_when_no_choice=False, add_customize_force_field=True)[source]

This function is called from Maestro. Creates an instance of the ‘MaestroForceFieldSelector’ widget and passes on the QWidget to Maestro via MaestroHub::setForceFieldSelectorWidget SIGNAL. Also hooks up the SIGNAL emitted from MaestroForceFieldSelector class to MaestroHub::emitffselectorOptionChanged Slot

See ForceFieldSelector for arguments documentation.

Parameters
  • panel (str) – C++ panel name in which force field selector is embedded

  • default_opls – default force field option to select

  • mmod_ffoptions (list or None) – list of forcefield options supported by given mmod panel

schrodinger.ui.qt.forcefield.get_project_preference_custom_opls_path()[source]

Returns project specific opls directory.

Returns

path to custom OPLS parameters stored in the project-specific preferences

Return type

str

schrodinger.ui.qt.forcefield.set_project_preference_custom_opls_path(project_opls_path)[source]

Sets project specific opls custom paramteres path. :param project_opls_path: current project oplsdir path :type project_opls_path: str