schrodinger.trajectory.trajectory_gui_dir.plots module

File containing plot related code used in the Trajectory Plots GUI

class schrodinger.trajectory.trajectory_gui_dir.plots.TrajectoryPlotType(value)

Bases: enum.Enum

Enum of plot types to generate

MEASUREMENT_WORKSPACE = 1
MEASUREMENT_ADD = 2
MEASUREMENT_PLANAR_ANGLE = 3
MEASUREMENT_CENTROID = 4
INTERACTIONS_ALL = 5
INTERACTIONS_HYDROGEN_BONDS = 6
INTERACTIONS_HALOGEN_BONDS = 7
INTERACTIONS_SALT_BRIDGE = 8
INTERACTIONS_PI_PI = 9
INTERACTIONS_CAT_PI = 10
DESCRIPTORS_RMSD = 11
DESCRIPTORS_ATOM_RMSF = 12
DESCRIPTORS_RES_RMSF = 13
DESCRIPTORS_RADIUS_GYRATION = 14
DESCRIPTORS_PSA = 15
DESCRIPTORS_SASA = 16
DESCRIPTORS_MOLECULAR_SA = 17
ENERGY_ALL_GROUPED = 18
ENERGY_ALL_INDIVIDUAL = 19
ENERGY_INDIVIDUAL_MOLECULES = 20
ENERGY_CUSTOM_SUBSTRUCTURE_SETS = 21
ENERGY_CUSTOM_ASL_SETS = 22
RAMACHANDRAN_PLOT = 23
CONFORMATION_WHEEL = 24
class schrodinger.trajectory.trajectory_gui_dir.plots.PlotDataType(value)

Bases: enum.Enum

Broader type of data each plot task represents

TRAJECTORY = 1
RMSF = 2
ENERGY = 3
RAMACHANDRAN = 4
CONFORMATION = 5
schrodinger.trajectory.trajectory_gui_dir.plots.unwrap_angles(dihedrals)

Re-wrap the given list of angles, adding or subtracting 360 degrees to an angle at wrap points - to avoid data from “wrapping” across the plot (top to bottom or bottom to top).

schrodinger.trajectory.trajectory_gui_dir.plots.handle_chart_legend(chart, is_multiseries_interactions)

Sets the chart legend depending on the type of the chart

Parameters
  • chart (QtCharts.QChart) – Chart containing legend

  • is_multiseries_interactions (bool) – is this a multiseries interaction plot

schrodinger.trajectory.trajectory_gui_dir.plots.setupFloatAxis(data, axis, axis_min=None, axis_max=None)

Sets the range, ticks, and tick formatting for axis based on float-valued data.

Parameters
  • data (Sequence) – Data for series on axis

  • axis (QValueAxis) – Axis to set

  • axis_min (Optional[float]) – Optional; manually set axis min

  • axis_max (Optional[float]) – Optional; manually set axis max

schrodinger.trajectory.trajectory_gui_dir.plots.setupIntegerAxis(data, axis, axis_min=None, axis_max=None, force_positive=False)

Sets the range, ticks, and tick formatting for axis based on data, where data is integer-valued.

Parameters
  • data (Sequence) – Data for series on axis

  • axis (QValueAxis) – Axis to set

  • axis_min (Optional[int]) – Optional; manually set axis min

  • axis_max (Optional[int]) – Optional; manually set axis max

  • force_positive (Optional[bool]) – Optional; force axis to display only positive values

schrodinger.trajectory.trajectory_gui_dir.plots.setupIndexXAxis(y_data, axis, axis_min=None, axis_max=None)

Sets the range, ticks, and tick formatting for axis as an index of the values in y_data.

Parameters
  • y_data (Sequence) – Data for series on axis

  • axis (QValueAxis) – Axis to set

  • axis_min (Optional[int]) – Optional; manually set axis min

  • axis_max (Optional[int]) – Optional; manually set axis max

class schrodinger.trajectory.trajectory_gui_dir.plots.AbstractTrajectoryChartView(*args, **kwargs)

Bases: PyQt6.QtCharts.QChartView

QChartView subclass shared by all trajectory plots.

plotClicked
__init__(*args, **kwargs)
mousePressEvent(self, event: QMouseEvent)
mouseReleaseEvent(event)

Find the frame that the user’s left click selected. Display selection used in the task input.

AdjustIgnored = 0
AdjustToContents = 2
AdjustToContentsOnFirstShow = 1
AnchorUnderMouse = 2
AnchorViewCenter = 1
BoundingRectViewportUpdate = 4
Box = 1
CacheBackground = 1
class CacheModeFlag(value)

Bases: enum.Flag

An enumeration.

CacheNone = 0
CacheBackground = 1
CacheNone = 0
ClickThroughRubberBand = 128
DontAdjustForAntialiasing = 2
DontSavePainterState = 1
class DragMode(value)

Bases: enum.Enum

An enumeration.

NoDrag = 0
ScrollHandDrag = 1
RubberBandDrag = 2
DrawChildren = 2
DrawWindowBackground = 1
FullViewportUpdate = 0
HLine = 4
HorizontalRubberBand = 2
IgnoreMask = 4
MinimalViewportUpdate = 1
NoAnchor = 0
NoDrag = 0
NoFrame = 0
NoRubberBand = 0
NoViewportUpdate = 3
class OptimizationFlag(value)

Bases: enum.Flag

An enumeration.

DontSavePainterState = 1
DontAdjustForAntialiasing = 2
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

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

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
class RubberBand(value)

Bases: enum.Flag

An enumeration.

NoRubberBand = 0
VerticalRubberBand = 1
HorizontalRubberBand = 2
RectangleRubberBand = 3
ClickThroughRubberBand = 128
RubberBandDrag = 2
ScrollHandDrag = 1
class Shadow(value)

Bases: enum.IntEnum

An enumeration.

Plain = 16
Raised = 32
Sunken = 48
Shadow_Mask = 240
class Shape(value)

Bases: enum.IntEnum

An enumeration.

NoFrame = 0
Box = 1
Panel = 2
WinPanel = 3
HLine = 4
VLine = 5
StyledPanel = 6
Shape_Mask = 15
class SizeAdjustPolicy(value)

Bases: enum.Enum

An enumeration.

AdjustIgnored = 0
AdjustToContentsOnFirstShow = 1
AdjustToContents = 2
SmartViewportUpdate = 2
class StyleMask(value)

Bases: enum.Enum

An enumeration.

Shadow_Mask = 240
Shape_Mask = 15
StyledPanel = 6
Sunken = 48
VLine = 5
VerticalRubberBand = 1
class ViewportAnchor(value)

Bases: enum.Enum

An enumeration.

NoAnchor = 0
AnchorViewCenter = 1
AnchorUnderMouse = 2
class ViewportUpdateMode(value)

Bases: enum.Enum

An enumeration.

FullViewportUpdate = 0
MinimalViewportUpdate = 1
SmartViewportUpdate = 2
BoundingRectViewportUpdate = 4
NoViewportUpdate = 3
WinPanel = 3
acceptDrops(self) bool
accessibleDescription(self) str
accessibleName(self) str
actionEvent(self, a0: QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
addScrollBarWidget(self, widget: QWidget, alignment: Qt.AlignmentFlag)
adjustSize(self)
alignment(self) Qt.AlignmentFlag
autoFillBackground(self) bool
backgroundBrush(self) QBrush
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, b: bool) bool
cacheMode(self) QGraphicsView.CacheModeFlag
centerOn(self, pos: QPointF)
centerOn(self, item: QGraphicsItem) None
centerOn(self, ax: float, ay: float) None
changeEvent(self, a0: QEvent)
chart(self) QChart
childAt(self, p: QPoint) QWidget
childAt(self, ax: int, ay: int) QWidget
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, a0: QCloseEvent)
colorCount(self) int
connectNotify(self, signal: QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, event: QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
cornerWidget(self) QWidget
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
deleteLater(self)
depth(self) int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

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

devType(self) int
devicePixelRatio(self) float
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
dragEnterEvent(self, event: QDragEnterEvent)
dragLeaveEvent(self, event: QDragLeaveEvent)
dragMode(self) QGraphicsView.DragMode
dragMoveEvent(self, event: QDragMoveEvent)
drawBackground(self, painter: QPainter, rect: QRectF)
drawForeground(self, painter: QPainter, rect: QRectF)
drawFrame(self, a0: QPainter)
dropEvent(self, event: QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt6.sip.voidptr
ensurePolished(self)
ensureVisible(self, rect: QRectF, xMargin: int = 50, yMargin: int = 50)
ensureVisible(self, item: QGraphicsItem, xMargin: int = 50, yMargin: int = 50) None
ensureVisible(self, x: float, y: float, w: float, h: float, xMargin: int = 50, yMargin: int = 50) None
enterEvent(self, event: QEnterEvent)
event(self, event: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
find(a0: PyQt6.sip.voidptr) QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
fitInView(self, rect: QRectF, mode: Qt.AspectRatioMode = Qt.IgnoreAspectRatio)
fitInView(self, item: QGraphicsItem, mode: Qt.AspectRatioMode = Qt.IgnoreAspectRatio) None
fitInView(self, x: float, y: float, w: float, h: float, mode: Qt.AspectRatioMode = Qt.IgnoreAspectRatio) None
focusInEvent(self, event: QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, next: bool) bool
focusOutEvent(self, event: QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundBrush(self) QBrush
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
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, key: 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, a0: int) int
heightMM(self) int
hide(self)
hideEvent(self, a0: QHideEvent)
horizontalScrollBar(self) QScrollBar
horizontalScrollBarPolicy(self) Qt.ScrollBarPolicy
inherits(self, classname: str) bool
initPainter(self, painter: QPainter)
initStyleOption(self, option: QStyleOptionFrame)
inputMethodEvent(self, event: QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHint
inputMethodQuery(self, query: Qt.InputMethodQuery) Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
invalidateScene(self, rect: QRectF = QRectF(), layers: QGraphicsScene.SceneLayer = QGraphicsScene.AllLayers)
isActiveWindow(self) bool
isAncestorOf(self, child: QWidget) bool
isEnabled(self) bool
isEnabledTo(self, a0: QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isInteractive(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, signal: QMetaMethod) bool
isTransformed(self) bool
isVisible(self) bool
isVisibleTo(self, a0: QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
itemAt(self, pos: QPoint) QGraphicsItem
itemAt(self, ax: int, ay: int) QGraphicsItem
items(self) List[QGraphicsItem]
items(self, pos: QPoint) List[QGraphicsItem]
items(self, x: int, y: int) List[QGraphicsItem]
items(self, x: int, y: int, w: int, h: int, mode: Qt.ItemSelectionMode = Qt.IntersectsItemShape) List[QGraphicsItem]
items(self, rect: QRect, mode: Qt.ItemSelectionMode = Qt.IntersectsItemShape) List[QGraphicsItem]
items(self, polygon: QPolygon, mode: Qt.ItemSelectionMode = Qt.IntersectsItemShape) List[QGraphicsItem]
items(self, path: QPainterPath, mode: Qt.ItemSelectionMode = Qt.IntersectsItemShape) List[QGraphicsItem]
keyPressEvent(self, event: QKeyEvent)
keyReleaseEvent(self, event: QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, id: int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
lineWidth(self) int
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, a0: QWidget, a1: QPoint) QPoint
mapFrom(self, a0: QWidget, a1: QPointF) QPointF
mapFromGlobal(self, a0: QPoint) QPoint
mapFromGlobal(self, a0: QPointF) QPointF
mapFromParent(self, a0: QPoint) QPoint
mapFromParent(self, a0: QPointF) QPointF
mapFromScene(self, point: QPointF) QPoint
mapFromScene(self, rect: QRectF) QPolygon
mapFromScene(self, polygon: QPolygonF) QPolygon
mapFromScene(self, path: QPainterPath) QPainterPath
mapFromScene(self, ax: float, ay: float) QPoint
mapFromScene(self, ax: float, ay: float, w: float, h: float) QPolygon
mapTo(self, a0: QWidget, a1: QPoint) QPoint
mapTo(self, a0: QWidget, a1: QPointF) QPointF
mapToGlobal(self, a0: QPoint) QPoint
mapToGlobal(self, a0: QPointF) QPointF
mapToParent(self, a0: QPoint) QPoint
mapToParent(self, a0: QPointF) QPointF
mapToScene(self, point: QPoint) QPointF
mapToScene(self, rect: QRect) QPolygonF
mapToScene(self, polygon: QPolygon) QPolygonF
mapToScene(self, path: QPainterPath) QPainterPath
mapToScene(self, ax: int, ay: int) QPointF
mapToScene(self, ax: int, ay: int, w: int, h: int) QPolygonF
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumViewportSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, a0: QPaintDevice.PaintDeviceMetric) int
midLineWidth(self) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, event: QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, event: QMouseEvent)
move(self, a0: QPoint)
move(self, ax: int, ay: int) None
moveEvent(self, a0: QMoveEvent)
moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

optimizationFlags(self) QGraphicsView.OptimizationFlag
overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) QPaintEngine
paintEvent(self, event: 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, name: str) Any
pyqtConfigure(...)

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

raise_(self)
receivers(self, signal: PYQT_SIGNAL) int
rect(self) QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
render(self, painter: QPainter, target: QRectF = QRectF(), source: QRect = QRect(), mode: Qt.AspectRatioMode = Qt.KeepAspectRatio)
renderHints(self) QPainter.RenderHint
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) None
repaint(self, a0: QRect) None
repaint(self, a0: QRegion) None
resetCachedContent(self)
resetTransform(self)
resize(self, a0: QSize)
resize(self, w: int, h: int) None
resizeAnchor(self) QGraphicsView.ViewportAnchor
resizeEvent(self, event: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) bool
rotate(self, angle: float)
rubberBand(self) QChartView.RubberBand
rubberBandChanged

rubberBandChanged(self, viewportRect: QRect, fromScenePoint: QPointF, toScenePoint: QPointF) [signal]

rubberBandRect(self) QRect
rubberBandSelectionMode(self) Qt.ItemSelectionMode
saveGeometry(self) QByteArray
scale(self, sx: float, sy: float)
scene(self) QGraphicsScene
sceneRect(self) QRectF
screen(self) QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) None
scrollBarWidgets(self, alignment: Qt.AlignmentFlag) List[QWidget]
scrollContentsBy(self, dx: int, dy: int)
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setAlignment(self, alignment: Qt.AlignmentFlag)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, enabled: bool)
setBackgroundBrush(self, brush: Union[QBrush, QColor, Qt.GlobalColor, int, QGradient])
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) None
setCacheMode(self, mode: QGraphicsView.CacheModeFlag)
setChart(self, chart: QChart)
setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCornerWidget(self, widget: QWidget)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDisabled(self, a0: bool)
setDragMode(self, mode: QGraphicsView.DragMode)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundBrush(self, brush: Union[QBrush, QColor, Qt.GlobalColor, int, QGradient])
setForegroundRole(self, a0: QPalette.ColorRole)
setFrameRect(self, a0: QRect)
setFrameShadow(self, a0: QFrame.Shadow)
setFrameShape(self, a0: QFrame.Shape)
setFrameStyle(self, a0: int)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) None
setGraphicsEffect(self, effect: QGraphicsEffect)
setHidden(self, hidden: bool)
setHorizontalScrollBar(self, scrollbar: QScrollBar)
setHorizontalScrollBarPolicy(self, a0: Qt.ScrollBarPolicy)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setInteractive(self, allowed: bool)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLineWidth(self, a0: int)
setLocale(self, locale: QLocale)
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) None
setMaximumWidth(self, maxw: int)
setMidLineWidth(self, a0: int)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) None
setMinimumWidth(self, minw: int)
setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setOptimizationFlag(self, flag: QGraphicsView.OptimizationFlag, enabled: bool = True)
setOptimizationFlags(self, flags: QGraphicsView.OptimizationFlag)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) None
setProperty(self, name: str, value: Any) bool
setRenderHint(self, hint: QPainter.RenderHint, on: bool = True)
setRenderHints(self, hints: QPainter.RenderHint)
setResizeAnchor(self, anchor: QGraphicsView.ViewportAnchor)
setRubberBand(self, rubberBands: QChartView.RubberBand)
setRubberBandSelectionMode(self, mode: Qt.ItemSelectionMode)
setScene(self, scene: QGraphicsScene)
setSceneRect(self, rect: QRectF)
setSceneRect(self, ax: float, ay: float, aw: float, ah: float) None
setScreen(self, a0: QScreen)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setSizeAdjustPolicy(self, policy: QAbstractScrollArea.SizeAdjustPolicy)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) None
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setTransform(self, matrix: QTransform, combine: bool = False)
setTransformationAnchor(self, anchor: QGraphicsView.ViewportAnchor)
setUpdatesEnabled(self, enable: bool)
setVerticalScrollBar(self, scrollbar: QScrollBar)
setVerticalScrollBarPolicy(self, a0: Qt.ScrollBarPolicy)
setViewport(self, widget: QWidget)
setViewportMargins(self, left: int, top: int, right: int, bottom: int)
setViewportMargins(self, margins: QMargins) None
setViewportUpdateMode(self, mode: QGraphicsView.ViewportUpdateMode)
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
setupViewport(self, widget: QWidget)
sharedPainter(self) QPainter
shear(self, sh: float, sv: float)
show(self)
showEvent(self, event: QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeAdjustPolicy(self) QAbstractScrollArea.SizeAdjustPolicy
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, a0: QWidget)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
transform(self) QTransform
transformationAnchor(self) QGraphicsView.ViewportAnchor
translate(self, dx: float, dy: float)
underMouse(self) bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, a0: QRect) None
update(self, a0: QRegion) None
update(self, ax: int, ay: int, aw: int, ah: int) None
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updateScene(self, rects: Iterable[QRectF])
updateSceneRect(self, rect: QRectF)
updatesEnabled(self) bool
verticalScrollBar(self) QScrollBar
verticalScrollBarPolicy(self) Qt.ScrollBarPolicy
viewport(self) QWidget
viewportEvent(self, event: QEvent) bool
viewportMargins(self) QMargins
viewportSizeHint(self) QSize
viewportTransform(self) QTransform
viewportUpdateMode(self) QGraphicsView.ViewportUpdateMode
visibleRegion(self) QRegion
whatsThis(self) str
wheelEvent(self, event: QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt6.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowType
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

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

windowTitleChanged(self, title: str) [signal]

windowType(self) Qt.WindowType
x(self) int
y(self) int
class schrodinger.trajectory.trajectory_gui_dir.plots.AbstractTrajectoryPlotManager(panel)

Bases: PyQt6.QtCore.QObject

Base class for storing plot data for trajectory analysis data. Also holds a reference to the chart view.

Note that we cannot simply use QtCharts.QLineSeries.clicked for this because it does not appear to trigger on OS X.

Variables
  • displayAsl – Display the asl for the corresponding entry id Signal. args are (asl, entry_id)

  • displayFrameAndAsl – Change frame and show ASL for given entry id Signal args are (asl, entry_id, frame_number)

  • newDataAvailable – Emitted when plot has finished generating data.

  • showWarning – Emitted when plot requests parent panel to show a warning message.

  • createAndDisplayMeasurement – Create a new measurement from the given asl and frame

deletePlot
displayAsl
displayFrameAndAsl
newDataAvailable
showWarning
createAndDisplayMeasurement
PANEL_CLASS = None
__init__(panel)
configureTask(task)

Configure the specified task by assigning it the analysis mode, and assigning inputs based on the currently selected trajectory. Task’s taskDone signal is connected to self._onTaskEnded().

start()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

getPlotTitle()
isRunning()

Return True if the plot is still generating data.

getPlotType()

Returns what type of plot this class uses; used for grouping export data.

getDataForExport()

Return a list of row data to export to CSV or Excel. Subclasses must override.

Returns

Data to be exported

Return type

list(list)

getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

getSettingsHash()
generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

saveImage()

Save a .png file of the plot

showContextMenu(parent=None)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

blockSignals(self, b: bool) bool
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
connectNotify(self, signal: QMetaMethod)
customEvent(self, a0: QEvent)
deleteLater(self)
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
signalsBlocked(self) bool
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.AbstractQtChartPlotManager(panel)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.AbstractTrajectoryPlotManager

Base class for storing a Qt Chart plot data for trajectory analysis data. Also holds a reference to the chart view.

__init__(panel)
setupView(fixed_height=250, multi_series=False)
createCollapsiblePlotWidget()
chart()
onPlotClicked(value)
saveImage()

Save a .png file of the plot

loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

PANEL_CLASS = None
blockSignals(self, b: bool) bool
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
configureTask(task)

Configure the specified task by assigning it the analysis mode, and assigning inputs based on the currently selected trajectory. Task’s taskDone signal is connected to self._onTaskEnded().

connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel. Subclasses must override.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data.

getSettingsHash()
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
showContextMenu(parent=None)
showWarning
signalsBlocked(self) bool
start()
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.TrajectoryAnalysisPlotManager(panel)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.AbstractQtChartPlotManager

Chart class used for graphs with an x-axis of frames

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

PANEL_CLASS = None
__init__(panel)
blockSignals(self, b: bool) bool
chart()
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
configureTask(task)

Configure the specified task by assigning it the analysis mode, and assigning inputs based on the currently selected trajectory. Task’s taskDone signal is connected to self._onTaskEnded().

connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createCollapsiblePlotWidget()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

getSettingsHash()
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)
parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
saveImage()

Save a .png file of the plot

sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
setupView(fixed_height=250, multi_series=False)
showContextMenu(parent=None)
showWarning
signalsBlocked(self) bool
start()
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.MeasurementPlotManager(panel, mode, aids)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.TrajectoryAnalysisPlotManager

Base class for measurements defined in Workspace.

__init__(panel, mode, aids)
Parameters
  • panel (QtWidgets.QWidget) – Parent panel

  • mode (AnalysisMode) – Analysis mode

  • aids (Sequence(int)) – List of atom numbers involved in the measurement.

configureTask(task, mode, aids_list)
Parameters
getSettingsHash()
PANEL_CLASS = None
blockSignals(self, b: bool) bool
chart()
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createCollapsiblePlotWidget()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)
parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
saveImage()

Save a .png file of the plot

sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
setupView(fixed_height=250, multi_series=False)
showContextMenu(parent=None)
showWarning
signalsBlocked(self) bool
start()
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.RingMeasurementPlotManager(panel, mode, aids)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.MeasurementPlotManager

Base class for workspace measurements involving rings.

PANEL_CLASS = None
__init__(panel, mode, aids)
Parameters
  • panel (QtWidgets.QWidget) – Parent panel

  • mode (AnalysisMode) – Analysis mode

  • aids (Sequence(int)) – List of atom numbers involved in the measurement.

blockSignals(self, b: bool) bool
chart()
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
configureTask(task, mode, aids_list)
Parameters
connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createCollapsiblePlotWidget()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getSettingsHash()
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)
parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
saveImage()

Save a .png file of the plot

sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
setupView(fixed_height=250, multi_series=False)
showContextMenu(parent=None)
showWarning
signalsBlocked(self) bool
start()
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.DistanceMeasurementPlotManager(panel, aids)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.MeasurementPlotManager

Manager for plotting the distance between two atoms over a trajectory, specified from a Workspace measurement.

__init__(panel, aids)
Parameters
  • panel (QtWidgets.QWidget) – Parent panel

  • aids (Sequence(int)) – List of the two atom IDs involved in the measurement.

configureTask(task, mode, aids)
Parameters
getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

PANEL_CLASS = None
blockSignals(self, b: bool) bool
chart()
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createCollapsiblePlotWidget()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getSettingsHash()
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)
parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
saveImage()

Save a .png file of the plot

sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
setupView(fixed_height=250, multi_series=False)
showContextMenu(parent=None)
showWarning
signalsBlocked(self) bool
start()
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.AngleMeasurementPlotManager(panel, aids)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.MeasurementPlotManager

Manager for plotting a bond angle over a trajectory, specified from a Workspace measurement.

__init__(panel, aids)
Parameters
  • panel (QtWidgets.QWidget) – Parent panel

  • aids (Sequence(int)) – List of the three atom IDs involved in the measurement.

configureTask(task, mode, aids)
Parameters
getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

PANEL_CLASS = None
blockSignals(self, b: bool) bool
chart()
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createCollapsiblePlotWidget()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getSettingsHash()
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)
parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
saveImage()

Save a .png file of the plot

sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
setupView(fixed_height=250, multi_series=False)
showContextMenu(parent=None)
showWarning
signalsBlocked(self) bool
start()
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.TorsionMeasurementPlotManager(panel, aids)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.MeasurementPlotManager

Manager for plotting a torsion/dihedral angle over a trajectory, specified from a Workspace measurement.

__init__(panel, aids)
Parameters
  • panel (QtWidgets.QWidget) – Parent panel

  • aids (Sequence(int)) – List of the four atom IDs involved in the measurement.

configureTask(task, mode, aids)
Parameters
getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

addSeriesFromTask(task)
PANEL_CLASS = None
blockSignals(self, b: bool) bool
chart()
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createCollapsiblePlotWidget()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getSettingsHash()
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)
parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
saveImage()

Save a .png file of the plot

sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
setupView(fixed_height=250, multi_series=False)
showContextMenu(parent=None)
showWarning
signalsBlocked(self) bool
start()
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.RingAtomDistanceMeasurementPlotManager(panel, aids_list)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.RingMeasurementPlotManager

Manager for plotting the distance between a ring centroid and a separate atom over a trajectory, specified from a Workspace measurement.

__init__(panel, aids_list)
Parameters
  • panel (QtWidgets.QWidget) – Parent panel

  • aids_list (Sequence(Union[list, int])) – List of atom IDs involved in the measurement. First entry is a list of atom IDs in the ring, second is the ID for the atom we’re measuring the distance to.

configureTask(task, mode, aids_list)
Parameters
  • task (traj_plot_models.TrajectoryAnalysisTask) – Task to configure.

  • mode (AnalysisMode) – Analysis mode

  • aids_list (Sequence(Union[list, int])) – List of atom IDs involved in the measurement. First entry is a list of atom IDs in the ring, second is the ID for the atom we’re measuring the distance to.

getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

PANEL_CLASS = None
blockSignals(self, b: bool) bool
chart()
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createCollapsiblePlotWidget()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getSettingsHash()
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)
parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
saveImage()

Save a .png file of the plot

sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
setupView(fixed_height=250, multi_series=False)
showContextMenu(parent=None)
showWarning
signalsBlocked(self) bool
start()
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) str
class schrodinger.trajectory.trajectory_gui_dir.plots.RingRingDistanceMeasurementPlotManager(panel, aids_list)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.RingMeasurementPlotManager

Manager for plotting the distance between two ring centroids over a trajectory, specified from a Workspace measurement.

__init__(panel, aids_list)
Parameters
  • panel (QtWidgets.QWidget) – Parent panel

  • aids_list (Sequence(list(int))) – List of two lists of atom IDs, one for each ring.

configureTask(task, mode, aids_list)
Parameters
getInitialPlotTitleAndTooltip()

Return the plot title and tooltip for this plot.

Returns

Plot title, Plot tooltip.

Return type

(str, str or None)

PANEL_CLASS = None
blockSignals(self, b: bool) bool
chart()
childEvent(self, a0: QChildEvent)
children(self) List[QObject]
connectNotify(self, signal: QMetaMethod)
createAndDisplayMeasurement
createCollapsiblePlotWidget()
createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)
deleteLater(self)
deletePlot
destroyed

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

disconnect(a0: QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, signal: QMetaMethod)
displayAsl
displayFrameAndAsl
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
event(self, a0: QEvent) bool
eventFilter(self, a0: QObject, a1: QEvent) bool
exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getPlotTitle()
getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getSettingsHash()
inherits(self, classname: str) bool
installEventFilter(self, a0: QObject)
isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) bool
isWidgetType(self) bool
isWindowType(self) bool
killTimer(self, id: int)
loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) QMetaObject
moveToThread(self, thread: QThread)
newDataAvailable
objectName(self) str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)
parent(self) QObject
property(self, name: str) Any
pyqtConfigure(...)

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

receivers(self, signal: PYQT_SIGNAL) int
removeEventFilter(self, a0: QObject)
saveImage()

Save a .png file of the plot

sender(self) QObject
senderSignalIndex(self) int
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) bool
setupView