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, QActionEvent)
actions(self) List[QAction]
activateWindow(self)
addAction(self, QAction)
addActions(self, Iterable[QAction])
adjustSize(self)
autoFillBackground(self) bool
backgroundRole(self) QPalette.ColorRole
baseSize(self) QSize
blockSignals(self, bool) bool
changeEvent(self, QEvent)
childAt(self, QPoint) QWidget
ExportStructures.childAt(self, int, int) -> QWidget
childEvent(self, QChildEvent)
children(self) List[QObject]
childrenRect(self) QRect
childrenRegion(self) QRegion
clearFocus(self)
clearMask(self)
close(self) bool
closeEvent(self, QCloseEvent)
colorCount(self) int
connectNotify(self, QMetaMethod)
contentsMargins(self) QMargins
contentsRect(self) QRect
contextMenuEvent(self, QContextMenuEvent)
contextMenuPolicy(self) Qt.ContextMenuPolicy
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(QWindow, parent: QWidget = None, flags: Qt.WindowType = Qt.WindowFlags()) QWidget
cursor(self) QCursor
customContextMenuRequested

customContextMenuRequested(self, QPoint) [signal]

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

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

devType(self) int
devicePixelRatio(self) float
devicePixelRatioF(self) float
devicePixelRatioFScale() float
disconnect(QMetaObject.Connection) bool
disconnect(self) None
disconnectNotify(self, QMetaMethod)
done(self, int)
dragEnterEvent(self, QDragEnterEvent)
dragLeaveEvent(self, QDragLeaveEvent)
dragMoveEvent(self, QDragMoveEvent)
dropEvent(self, QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) List[QByteArray]
effectiveWinId(self) PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, QEnterEvent)
event(self, QEvent) bool
eventFilter(self, QObject, QEvent) bool
exec(self) int
find(PyQt6.sip.voidptr) QWidget
findChild(self, type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChild(self, Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) QObject
findChildren(self, type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, type, QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
findChildren(self, Tuple, QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) List[QObject]
finished

finished(self, int) [signal]

focusInEvent(self, QFocusEvent)
focusNextChild(self) bool
focusNextPrevChild(self, bool) bool
focusOutEvent(self, QFocusEvent)
focusPolicy(self) Qt.FocusPolicy
focusPreviousChild(self) bool
focusProxy(self) QWidget
focusWidget(self) QWidget
font(self) QFont
fontInfo(self) QFontInfo
fontMetrics(self) QFontMetrics
foregroundRole(self) QPalette.ColorRole
frameGeometry(self) QRect
frameSize(self) QSize
geometry(self) QRect
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) QPixmap
grabGesture(self, Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, Union[QCursor, Qt.CursorShape]) None
grabShortcut(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) int
graphicsEffect(self) QGraphicsEffect
graphicsProxyWidget(self) QGraphicsProxyWidget
hasFocus(self) bool
hasHeightForWidth(self) bool
hasMouseTracking(self) bool
hasTabletTracking(self) bool
height(self) int
heightForWidth(self, int) int
heightMM(self) int
hide(self)
hideEvent(self, QHideEvent)
inherits(self, str) bool
initPainter(self, QPainter)
inputMethodEvent(self, QInputMethodEvent)
inputMethodHints(self) Qt.InputMethodHint
inputMethodQuery(self, Qt.InputMethodQuery) Any
ExportStructures.insertAction(self, QAction, QAction)
insertActions(self, QAction, Iterable[QAction])
installEventFilter(self, QObject)
isActiveWindow(self) bool
isAncestorOf(self, QWidget) bool
isEnabled(self) bool
isEnabledTo(self, QWidget) bool
isFullScreen(self) bool
isHidden(self) bool
isLeftToRight(self) bool
isMaximized(self) bool
isMinimized(self) bool
isModal(self) bool
isRightToLeft(self) bool
isSignalConnected(self, QMetaMethod) bool
isSizeGripEnabled(self) bool
isVisible(self) bool
isVisibleTo(self, QWidget) bool
isWidgetType(self) bool
isWindow(self) bool
isWindowModified(self) bool
isWindowType(self) bool
keyPressEvent(self, QKeyEvent)
keyReleaseEvent(self, QKeyEvent)
keyboardGrabber() QWidget
killTimer(self, int)
layout(self) QLayout
layoutDirection(self) Qt.LayoutDirection
leaveEvent(self, QEvent)
locale(self) QLocale
logicalDpiX(self) int
logicalDpiY(self) int
lower(self)
mapFrom(self, QWidget, QPoint) QPoint
mapFrom(self, QWidget, QPointF) QPointF
mapFromGlobal(self, QPoint) QPoint
mapFromGlobal(self, QPointF) QPointF
mapFromParent(self, QPoint) QPoint
mapFromParent(self, QPointF) QPointF
mapTo(self, QWidget, QPoint) QPoint
mapTo(self, QWidget, QPointF) QPointF
mapToGlobal(self, QPoint) QPoint
mapToGlobal(self, QPointF) QPointF
mapToParent(self, QPoint) QPoint
mapToParent(self, QPointF) QPointF
mask(self) QRegion
maximumHeight(self) int
maximumSize(self) QSize
maximumWidth(self) int
metaObject(self) QMetaObject
metric(self, QPaintDevice.PaintDeviceMetric) int
minimumHeight(self) int
minimumSize(self) QSize
minimumSizeHint(self) QSize
minimumWidth(self) int
mouseDoubleClickEvent(self, QMouseEvent)
mouseGrabber() QWidget
mouseMoveEvent(self, QMouseEvent)
mousePressEvent(self, QMouseEvent)
mouseReleaseEvent(self, QMouseEvent)
move(self, QPoint)
ExportStructures.move(self, int, int) -> None
moveEvent(self, QMoveEvent)
moveToThread(self, QThread)
nativeEvent(self, QByteArray, PyQt6.sip.voidptr) Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) QWidget
nextInFocusChain(self) QWidget
normalGeometry(self) QRect
objectName(self) str
objectNameChanged

objectNameChanged(self, str) [signal]

open(self)
overrideWindowFlags(self, Qt.WindowType)
overrideWindowState(self, Qt.WindowState)
paintEngine(self) QPaintEngine
paintEvent(self, QPaintEvent)
paintingActive(self) bool
palette(self) QPalette
parent(self) QObject
parentWidget(self) QWidget
physicalDpiX(self) int
physicalDpiY(self) int
pos(self) QPoint
previousInFocusChain(self) QWidget
property(self, str) Any
pyqtConfigure(...)

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

raise_(self)
receivers(self, PYQT_SIGNAL) int
rect(self) QRect
reject(self)
rejected

rejected(self) [signal]

releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, int)
removeAction(self, QAction)
removeEventFilter(self, QObject)
render(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) None
repaint(self)
ExportStructures.repaint(self, int, int, int, int) -> None
repaint(self, QRect) None
repaint(self, QRegion) None
resize(self, QSize)
ExportStructures.resize(self, int, int) -> None
resizeEvent(self, QResizeEvent)
restoreGeometry(self, QByteArray) bool
result(self) int
saveGeometry(self) QByteArray
screen(self) QScreen
ExportStructures.scroll(self, int, int)
ExportStructures.scroll(self, int, int, QRect) -> None
sender(self) QObject
senderSignalIndex(self) int
setAcceptDrops(self, bool)
setAccessibleDescription(self, str)
setAccessibleName(self, str)
setAttribute(self, Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, bool)
setBackgroundRole(self, QPalette.ColorRole)
ExportStructures.setBaseSize(self, int, int)
setBaseSize(self, QSize) None
ExportStructures.setContentsMargins(self, int, int, int, int)
setContentsMargins(self, QMargins) None
setContextMenuPolicy(self, Qt.ContextMenuPolicy)
setCursor(self, Union[QCursor, Qt.CursorShape])
setDisabled(self, bool)
setEnabled(self, bool)
setFixedHeight(self, int)
setFixedSize(self, QSize)
ExportStructures.setFixedSize(self, int, int) -> None
setFixedWidth(self, int)
setFocus(self)
setFocus(self, Qt.FocusReason) None
setFocusPolicy(self, Qt.FocusPolicy)
setFocusProxy(self, QWidget)
setFont(self, QFont)
setForegroundRole(self, QPalette.ColorRole)
setGeometry(self, QRect)
ExportStructures.setGeometry(self, int, int, int, int) -> None
setGraphicsEffect(self, QGraphicsEffect)
setHidden(self, bool)
setInputMethodHints(self, Qt.InputMethodHint)
setLayout(self, QLayout)
setLayoutDirection(self, Qt.LayoutDirection)
setLocale(self, QLocale)
setMask(self, QBitmap)
setMask(self, QRegion) None
setMaximumHeight(self, int)
ExportStructures.setMaximumSize(self, int, int)
setMaximumSize(self, QSize) None
setMaximumWidth(self, int)
setMinimumHeight(self, int)
ExportStructures.setMinimumSize(self, int, int)
setMinimumSize(self, QSize) None
setMinimumWidth(self, int)
setModal(self, bool)
setMouseTracking(self, bool)
setObjectName(self, str)
setPalette(self, QPalette)
setParent(self, QWidget)
setParent(self, QWidget, Qt.WindowType) None
setProperty(self, str, Any) bool
setResult(self, int)
setScreen(self, QScreen)
setShortcutAutoRepeat(self, int, enabled: bool = True)
setShortcutEnabled(self, int, enabled: bool = True)
setSizeGripEnabled(self, bool)
ExportStructures.setSizeIncrement(self, int, int)
setSizeIncrement(self, QSize) None
setSizePolicy(self, QSizePolicy)
setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy) None
setStatusTip(self, str)
setStyle(self, QStyle)
setStyleSheet(self, str)
ExportStructures.setTabOrder(QWidget, QWidget)
setTabletTracking(self, bool)
setToolTip(self, str)
setToolTipDuration(self, int)
setUpdatesEnabled(self, bool)
setVisible(self, bool)
setWhatsThis(self, str)
setWindowFilePath(self, str)
setWindowFlag(self, Qt.WindowType, on: bool = True)
setWindowFlags(self, Qt.WindowType)
setWindowIcon(self, QIcon)
setWindowIconText(self, str)
setWindowModality(self, Qt.WindowModality)
setWindowModified(self, bool)
setWindowOpacity(self, float)
setWindowRole(self, str)
setWindowState(self, Qt.WindowState)
setWindowTitle(self, str)
sharedPainter(self) QPainter
show(self)
showEvent(self, QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) bool
size(self) QSize
sizeHint(self) QSize
sizeIncrement(self) QSize
sizePolicy(self) QSizePolicy
stackUnder(self, QWidget)
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) str
style(self) QStyle
styleSheet(self) str
tabletEvent(self, QTabletEvent)
testAttribute(self, Qt.WidgetAttribute) bool
thread(self) QThread
timerEvent(self, QTimerEvent)
toolTip(self) str
toolTipDuration(self) int
tr(str, disambiguation: str = None, n: int = - 1) str
underMouse(self) bool
ungrabGesture(self, Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, QRect) None
update(self, QRegion) None
ExportStructures.update(self, int, int, int, 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, QWheelEvent)
width(self) int
widthMM(self) int
winId(self) PyQt6.sip.voidptr
window(self) QWidget
windowFilePath(self) str
windowFlags(self) Qt.WindowType
windowHandle(self) QWindow
windowIcon(self) QIcon
windowIconChanged

windowIconChanged(self, QIcon) [signal]

windowIconText(self) str
windowIconTextChanged

windowIconTextChanged(self, str) [signal]

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

windowTitleChanged(self, str) [signal]

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

Shows ‘Export Structures’ dialog help