schrodinger.trajectory.trajectory_gui_dir.export_structures module

class schrodinger.trajectory.trajectory_gui_dir.export_structures.ExportStructures(parent: PyQt6.QtWidgets.QWidget)

Bases: PyQt6.QtWidgets.QDialog

Export structures class for trajectory viewer

Variables

exportButtonClicked (QtCore.pyqtSignal) – A signal emitted when clicked on ‘Export’ button.

exportButtonClicked

__init__(parent: PyQt6.QtWidgets.QWidget)

Parameters

parent – Parent widget.

updateFileDependentOptions()

Update File radio option dependent options.

updateMultiStructureOptions()

Update options in the dialog. If user selects cms file, we should not allow user to export more than one structure, so disable all components related to multiple structures.

browse()

Slot triggered when ‘Browse…’ button is clicked on

splitByComponentChanged(checked)

Slot triggered when ‘Split by component’ is toggled

updateFramesStackedWidget(button, checked)

Update the stacked widget according to the frames option selected.

updateSpecifiedASLButton()

Update specified asl button when current frame only is checked and split by component checked.

showDlg(start_frame, end_frame, step_size, total_frame, comp_cts_total)

Show ‘Export Structures’ dialog with given information

Parameters

• start_frame (int) – Start frame

• end_frame (int) – End frame

• step_size (int) – Step size

• total_frame (int) – Total frames

• comp_cts_total (int) – Number of component cts.

initDlg(start_frame, end_frame, step_size, total_frame, comp_cts_total, has_ws_atoms)

Initialze ‘Export Structures’ dialog with given information

Parameters

• start_frame (int) – Start frame

• end_frame (int) – End frame

• step_size (int) – Step size

• total_frame (int) – Total frames

• comp_cts_total (int) – Number of component cts.

• has_ws_atoms (bool) – True if workspace has atoms.

saveOptions()

Save current option values

isValidASL()

Return True if asl in the text box is valid.

exportClicked()

Accept and emit exportButtonClicked signal when ‘Export’ button is clicked

cancelClicked()

Restore saved option values

property export_frame_option

Returns

Return frame option

Return type

enum(ExportFrameOption)

property export_to_option

Returns

Return export option

Return type

enum(ExportOption)

property export_file_path

If file path does not contain extension, it also adds default .mae extension.

Return type

str

Returns

Return file path to be used for export.

property export_asl

Return type

str

Returns

Return asl of atoms to be exported.

property start

Return ‘Start’ value

property end

Return ‘End’ value

property frame_count

Return frame count

updateEntryCountLabels()

Updates entry count labels according to current values

isValidStart(start=None, end=None)

Whether start is valid

Parameters

• start – If None then current start will be taken.

• end – If None then current end will be taken.

Return type

bool

isValidEnd(start=None, end=None)

Whether end is valid

Parameters

• start – If None then current start will be taken.

• end – If None then current end will be taken.

Return type

bool

limitRangeToggled(checked)

Triggered when ‘Limit range’ toggled

resetRange()

Resets ‘Start’ & ‘End’

setStartAndEnd(start, end)

Set ‘Start’ & ‘End’ with given values, update entry count labels, reset button, and style.

setStartAndEndEnabled(enable)

Enable/disable ‘Start’ & ‘End’

startChanged()

Triggered when ‘Start’ changes

endChanged()

Triggered when ‘End’ changes

handleRangeChange()

When ‘Start’ or ‘End’ modified, then show reset button, update entry count labels and range style

updateRangeStyle()

Updates ‘Start’ & ‘End’ line edit style based on the values

setWidgetStylePropertyValue(wid, prop, value)

Sets property value to the widget and updates widget’s style

Parameters

• wid ('QtWidgets.QWidget') – Widget for which the property value to be set

• prop (str) – Property name for which the value to be set

• value (str) – Value to be set to the given property

Accepted = 1

class DialogCode(value)

Bases: enum.IntEnum

An enumeration.

Rejected = 0

Accepted = 1

DrawChildren = 2

DrawWindowBackground = 1

IgnoreMask = 4

class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1

PdmHeight = 2

PdmWidthMM = 3

PdmHeightMM = 4

PdmNumColors = 5

PdmDepth = 6

PdmDpiX = 7

PdmDpiY = 8

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDepth = 6

PdmDevicePixelRatio = 11

PdmDevicePixelRatioScaled = 12

PdmDpiX = 7

PdmDpiY = 8

PdmHeight = 2

PdmHeightMM = 4

PdmNumColors = 5

PdmPhysicalDpiX = 9

PdmPhysicalDpiY = 10

PdmWidth = 1

PdmWidthMM = 3

Rejected = 0

class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1

DrawChildren = 2

IgnoreMask = 4

accept(self)

acceptDrops(self) → bool

accepted

accepted(self) [signal]

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])

adjustSize(self)

autoFillBackground(self) → bool

backgroundRole(self) → QPalette.ColorRole

baseSize(self) → QSize

blockSignals(self, b: bool) → bool

changeEvent(self, a0: QEvent)

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, a0: QContextMenuEvent)

contextMenuPolicy(self) → Qt.ContextMenuPolicy

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)

done(self, a0: int)

dragEnterEvent(self, a0: QDragEnterEvent)

dragLeaveEvent(self, a0: QDragLeaveEvent)

dragMoveEvent(self, a0: QDragMoveEvent)

dropEvent(self, a0: QDropEvent)

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

effectiveWinId(self) → PyQt6.sip.voidptr

ensurePolished(self)

enterEvent(self, event: QEnterEvent)

event(self, a0: QEvent) → bool

eventFilter(self, a0: QObject, a1: QEvent) → bool

exec(self) → int

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]

finished

finished(self, result: int) [signal]

focusInEvent(self, a0: QFocusEvent)

focusNextChild(self) → bool

focusNextPrevChild(self, next: bool) → bool

focusOutEvent(self, a0: QFocusEvent)

focusPolicy(self) → Qt.FocusPolicy

focusPreviousChild(self) → bool

focusProxy(self) → QWidget

focusWidget(self) → QWidget

font(self) → QFont

fontInfo(self) → QFontInfo

fontMetrics(self) → QFontMetrics

foregroundRole(self) → QPalette.ColorRole

frameGeometry(self) → QRect

frameSize(self) → QSize

geometry(self) → QRect

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

grabGesture(self, 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)

inherits(self, classname: str) → bool

initPainter(self, painter: QPainter)

inputMethodEvent(self, a0: QInputMethodEvent)

inputMethodHints(self) → Qt.InputMethodHint

inputMethodQuery(self, a0: Qt.InputMethodQuery) → Any

insertAction(self, before: QAction, action: QAction)

insertActions(self, before: QAction, actions: Iterable[QAction])

installEventFilter(self, a0: QObject)

isActiveWindow(self) → bool

isAncestorOf(self, child: QWidget) → bool

isEnabled(self) → bool

isEnabledTo(self, a0: 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, signal: QMetaMethod) → bool

isSizeGripEnabled(self) → bool

isVisible(self) → bool

isVisibleTo(self, a0: QWidget) → bool

isWidgetType(self) → bool

isWindow(self) → bool

isWindowModified(self) → bool

isWindowType(self) → bool

keyPressEvent(self, a0: QKeyEvent)

keyReleaseEvent(self, a0: QKeyEvent)

keyboardGrabber() → QWidget

killTimer(self, id: int)

layout(self) → QLayout

layoutDirection(self) → Qt.LayoutDirection

leaveEvent(self, a0: QEvent)

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

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

mask(self) → QRegion

maximumHeight(self) → int

maximumSize(self) → QSize

maximumWidth(self) → int

metaObject(self) → QMetaObject

metric(self, a0: QPaintDevice.PaintDeviceMetric) → int

minimumHeight(self) → int

minimumSize(self) → QSize

minimumSizeHint(self) → QSize

minimumWidth(self) → int

mouseDoubleClickEvent(self, a0: QMouseEvent)

mouseGrabber() → QWidget

mouseMoveEvent(self, a0: QMouseEvent)

mousePressEvent(self, a0: QMouseEvent)

mouseReleaseEvent(self, a0: 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]

open(self)

overrideWindowFlags(self, type: Qt.WindowType)

overrideWindowState(self, state: Qt.WindowState)

paintEngine(self) → QPaintEngine

paintEvent(self, a0: 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

reject(self)

rejected

rejected(self) [signal]

releaseKeyboard(self)

releaseMouse(self)

releaseShortcut(self, id: int)

removeAction(self, action: QAction)

removeEventFilter(self, a0: QObject)

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

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

repaint(self)

repaint(self, x: int, y: int, w: int, h: int) → None

repaint(self, a0: QRect) → None

repaint(self, a0: QRegion) → None

resize(self, a0: QSize)

resize(self, w: int, h: int) → None

resizeEvent(self, a0: QResizeEvent)

restoreGeometry(self, geometry: QByteArray) → bool

result(self) → int

saveGeometry(self) → QByteArray

screen(self) → QScreen

scroll(self, dx: int, dy: int)

scroll(self, dx: int, dy: int, a2: QRect) → None

sender(self) → QObject

senderSignalIndex(self) → int

setAcceptDrops(self, on: bool)

setAccessibleDescription(self, description: str)

setAccessibleName(self, name: str)

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

setAutoFillBackground(self, enabled: bool)

setBackgroundRole(self, a0: QPalette.ColorRole)

setBaseSize(self, basew: int, baseh: int)

setBaseSize(self, s: QSize) → None

setContentsMargins(self, left: int, top: int, right: int, bottom: int)

setContentsMargins(self, margins: QMargins) → None

setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)

setCursor(self, a0: Union[QCursor, Qt.CursorShape])

setDisabled(self, a0: bool)

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)

setForegroundRole(self, a0: QPalette.ColorRole)

setGeometry(self, a0: QRect)

setGeometry(self, ax: int, ay: int, aw: int, ah: int) → None

setGraphicsEffect(self, effect: QGraphicsEffect)

setHidden(self, hidden: bool)

setInputMethodHints(self, hints: Qt.InputMethodHint)

setLayout(self, a0: QLayout)

setLayoutDirection(self, direction: Qt.LayoutDirection)

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)

setMinimumHeight(self, minh: int)

setMinimumSize(self, minw: int, minh: int)

setMinimumSize(self, s: QSize) → None

setMinimumWidth(self, minw: int)

setModal(self, modal: bool)

setMouseTracking(self, enable: bool)

setObjectName(self, name: str)

setPalette(self, a0: QPalette)

setParent(self, parent: QWidget)

setParent(self, parent: QWidget, f: Qt.WindowType) → None

setProperty(self, name: str, value: Any) → bool

setResult(self, r: int)

setScreen(self, a0: QScreen)

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

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

setSizeGripEnabled(self, a0: bool)

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)

setUpdatesEnabled(self, enable: bool)

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)

sharedPainter(self) → QPainter

show(self)

showEvent(self, a0: 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, 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

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

updateExportButton()

Enable/disable ‘Export’ button based on option values

updateGeometry(self)

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

updatesEnabled(self) → bool

visibleRegion(self) → QRegion

whatsThis(self) → str

wheelEvent(self, a0: 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

help()

Shows ‘Export Structures’ dialog help