schrodinger.application.jaguar.gui.tabs.transition_state_tab module¶
-
class
schrodinger.application.jaguar.gui.tabs.transition_state_tab.
TransitionStateMixin
¶ Bases:
object
-
NAME
= 'Transition State'¶
-
HELP_TOPIC
= 'JAGUAR_TOPIC_TRANSITION_STATE_FOLDER'¶
-
SA_LOWEST_HESSIAN
= 'Lowest Hessian eigenvector'¶
-
SA_LOWEST_NON_TORSIONAL
= 'Lowest non-torsional mode'¶
-
SA_LOWEST_BOND_STRETCH
= 'Lowest bond-stretch mode'¶
-
SA_RP_PATH
= 'Reactant-product path'¶
-
SA_USER
= 'User-selected eigenvector'¶
-
SA_ACTIVE
= 'Active coordinate eigenvector'¶
-
SEARCH_ALONG_VALUES
= {'Active coordinate eigenvector': -6, 'Lowest Hessian eigenvector': 0, 'Lowest bond-stretch mode': -2, 'Lowest non-torsional mode': -1, 'Reactant-product path': -5, 'User-selected eigenvector': 'User-selected eigenvector'}¶
-
STANDARD_SEARCH_ALONG
= ('Lowest Hessian eigenvector', 'Lowest non-torsional mode', 'Lowest bond-stretch mode', 'User-selected eigenvector')¶
-
ADDITIONAL_SEARCH_ALONGS
= ()¶
-
SEARCH_STANDARD
= 0¶
-
setup
()¶
-
onHessianRefinementToggled
(checked)¶
-
repopulateSearchAlongCombo
(search_method)¶ Replace the contents of the search along combo boxes based on the current search method
-
searchAlongChanged
()¶ Respond to the user changing the search along method by updating the status of the eigenvector input widgets
-
getMmJagKeywords
()¶
-
loadSettings
(jag_input)¶
-
__init__
¶ Initialize self. See help(type(self)) for accurate signature.
-
-
class
schrodinger.application.jaguar.gui.tabs.transition_state_tab.
TransitionStateTab
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.transition_state_tab.TransitionStateMixin
,schrodinger.application.jaguar.gui.tabs.multi_structure_tab.MultiStructureTab
Transition State tab.
Variables: searchMethodChanged (PyQt5.QtCore.pyqtSignal) – a signal emitted when the search method changes -
UI_MODULES
= (<module 'schrodinger.application.jaguar.gui.ui.transition_state_top_ui' from '/scr/buildbot/savedbuilds/2020-3/NB/build-133/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/transition_state_top_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.multi_structures_ui' from '/scr/buildbot/savedbuilds/2020-3/NB/build-133/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/multi_structures_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.transition_state_bottom_ui' from '/scr/buildbot/savedbuilds/2020-3/NB/build-133/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/transition_state_bottom_ui.py'>, (<class 'schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTabNoInputSelector'>, 'molecule_sub_tab'))¶
-
LST_SEARCH_ALONG
= ('Lowest Hessian eigenvector', 'Lowest non-torsional mode', 'Lowest bond-stretch mode', 'Reactant-product path', 'User-selected eigenvector')¶
-
QST_SEARCH_ALONG
= ('Reactant-product path',)¶
-
ADDITIONAL_SEARCH_ALONGS
= (('Lowest Hessian eigenvector', 'Lowest non-torsional mode', 'Lowest bond-stretch mode', 'Reactant-product path', 'User-selected eigenvector'), ('Reactant-product path',))¶
-
SEARCH_LST
= 1¶
-
SEARCH_QST
= 2¶
-
searchMethodChanged
¶
-
setup
()¶ Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.
-
onSearchMethodChanged
()¶ Respond to the user changing the search method by updating the structure selectors and the search along combo box
-
getStructures
()¶ Get all of the structures that are loaded into the tab. When LST is selected, the structure types don’t map to the Z-matrices in the standard way, so we have to override the parent function.
Returns: A list of: - the structure to be loaded into ZMAT1 (or None) - the structure to be loaded into ZMAT2 (or None) - the structure to be loaded into ZMAT3 (or None) Return type: list
-
getMmJagKeywords
()¶ Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.
Returns: All keywords that should be put into the mmjag handle Return type: dict Raises: schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
-
setStructures
(entry_ids, jag_input=None)¶ Override the parent function so we can properly handle LST jobs (which use zmat 1 and 2 for reactant and product instead of transition state and reactant)
-
isLst
(jag_input)¶ Does the Jaguar input specify an LST job? This answer isn’t guaranteed to be correct, since there’s no way to distinguish a fully- or partially-specified LST job from a partially-specified QST job if the default initial LST guess is used. If the input is ambiguous and LST or QST is already selected, then we try to keep the setting as is.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – A JaguarInput object containing the job settingsReturns: True if the specified job is likely to be LST. False otherwise. Return type: bool
-
ALL_STRUCS
= [0, 1, 2]¶
-
ATOMS
= 'atoms'¶
-
ATOM_LABELS
= 'atom labels'¶
-
DrawChildren
= 2¶
-
DrawWindowBackground
= 1¶
-
ENTRY_TYPE_NAMES
= ('transition state', 'reactant', 'product')¶
-
HELP_TOPIC
= 'JAGUAR_TOPIC_TRANSITION_STATE_FOLDER'¶
-
IgnoreMask
= 4¶
-
MULTIPLE_STRUC_JOB_TITLE
= 'batch'¶
-
NAME
= 'Transition State'¶
-
PRODUCT
= 2¶
-
class
PaintDeviceMetric
¶ Bases:
int
-
__init__
= <method-wrapper '__init__' of sip.enumtype object at 0x5305d18>¶
-
-
PdmDepth
= 6¶
-
PdmDevicePixelRatio
= 11¶
-
PdmDevicePixelRatioScaled
= 12¶
-
PdmDpiX
= 7¶
-
PdmDpiY
= 8¶
-
PdmHeight
= 2¶
-
PdmHeightMM
= 4¶
-
PdmNumColors
= 5¶
-
PdmPhysicalDpiX
= 9¶
-
PdmPhysicalDpiY
= 10¶
-
PdmWidth
= 1¶
-
PdmWidthMM
= 3¶
-
REACTANT
= 1¶
-
class
RenderFlag
¶ Bases:
int
-
__init__
= <method-wrapper '__init__' of sip.enumtype object at 0x2c43f98>¶
-
-
class
RenderFlags
¶ Bases:
sip.simplewrapper
QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)
-
__init__
¶ Initialize self. See help(type(self)) for accurate signature.
-
-
SA_ACTIVE
= 'Active coordinate eigenvector'¶
-
SA_LOWEST_BOND_STRETCH
= 'Lowest bond-stretch mode'¶
-
SA_LOWEST_HESSIAN
= 'Lowest Hessian eigenvector'¶
-
SA_LOWEST_NON_TORSIONAL
= 'Lowest non-torsional mode'¶
-
SA_RP_PATH
= 'Reactant-product path'¶
-
SA_USER
= 'User-selected eigenvector'¶
-
SEARCH_ALONG_VALUES
= {'Active coordinate eigenvector': -6, 'Lowest Hessian eigenvector': 0, 'Lowest bond-stretch mode': -2, 'Lowest non-torsional mode': -1, 'Reactant-product path': -5, 'User-selected eigenvector': 'User-selected eigenvector'}¶
-
SEARCH_STANDARD
= 0¶
-
STANDARD_SEARCH_ALONG
= ('Lowest Hessian eigenvector', 'Lowest non-torsional mode', 'Lowest bond-stretch mode', 'User-selected eigenvector')¶
-
STRUC_DIFF_WARNING
= 'Warning: The %s and %s\nentries contain different %s. This must\nbe resolved before running the job.'¶
-
TRANSITION_STATE
= 0¶
-
__init__
(parent, input_selector=None)¶ Perform common tab initialization. All tab specific initialization should go in setup().
Parameters: - parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget
- input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The panel’s input selector widget, if available.
-
acceptDrops
(self) → bool¶
-
accessibleDescription
(self) → str¶
-
accessibleName
(self) → str¶
-
actionEvent
(self, QActionEvent)¶
-
actions
(self) → List[QAction]¶
-
activate
()¶ This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.
-
activateWindow
(self)¶
-
addAction
(self, QAction)¶
-
addActions
(self, Iterable[QAction])¶
-
adjustSize
(self)¶
-
autoFillBackground
(self) → bool¶
-
backgroundRole
(self) → QPalette.ColorRole¶
-
baseSize
(self) → QSize¶
-
basis_changed
¶
-
blockSignals
(self, bool) → bool¶
-
changeEvent
(self, QEvent)¶
-
childAt
(self, QPoint) → QWidget¶ childAt(self, int, int) -> QWidget
-
childEvent
(self, QChildEvent)¶
-
children
(self) → List[QObject]¶
-
childrenRect
(self) → QRect¶
-
childrenRegion
(self) → QRegion¶
-
chooseEntry
(struc_type)¶ Open the EntrySelector dialog for the specified structure and save the selected entry.
Parameters: struc_type (int) – The structure to select. Must be one of self.TRANSITION_STATE, self.REACTANT, or self.PRODUCT.
-
clearFocus
(self)¶
-
clearMask
(self)¶
-
close
(self) → bool¶
-
closeEvent
(self, QCloseEvent)¶
-
colorCount
(self) → int¶
-
connectNotify
(self, QMetaMethod)¶
-
contentsMargins
(self) → QMargins¶
-
contentsRect
(self) → QRect¶
-
contextMenuEvent
(self, QContextMenuEvent)¶
-
contextMenuPolicy
(self) → Qt.ContextMenuPolicy¶
-
create
(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)¶
-
createWindowContainer
(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget¶
-
cursor
(self) → QCursor¶
-
customContextMenuRequested
¶ customContextMenuRequested(self, QPoint) [signal]
-
customEvent
(self, QEvent)¶
-
deactivate
()¶ This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.
-
deleteLater
(self)¶
-
depth
(self) → int¶
-
destroy
(self, destroyWindow: bool = True, destroySubWindows: bool = True)¶
-
destroyed
¶ destroyed(self, object: QObject = None) [signal]
-
devType
(self) → int¶
-
devicePixelRatio
(self) → int¶
-
devicePixelRatioF
(self) → float¶
-
devicePixelRatioFScale
() → float¶
-
disconnect
(self)¶
-
disconnectNotify
(self, QMetaMethod)¶
-
dragEnterEvent
(self, QDragEnterEvent)¶
-
dragLeaveEvent
(self, QDragLeaveEvent)¶
-
dragMoveEvent
(self, QDragMoveEvent)¶
-
dropEvent
(self, QDropEvent)¶
-
dumpObjectInfo
(self)¶
-
dumpObjectTree
(self)¶
-
dynamicPropertyNames
(self) → List[QByteArray]¶
-
effectiveWinId
(self) → sip.voidptr¶
-
ensurePolished
(self)¶
-
enterEvent
(self, QEvent)¶
-
error
(msg)¶ Display an error dialog with the specified message
Parameters: msg (str) – The message to include in the error dialog
-
event
(self, QEvent) → bool¶
-
eventFilter
(self, QObject, QEvent) → bool¶
-
find
(sip.voidptr) → QWidget¶
-
findChild
(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject¶ findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject
-
findChildren
(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]¶ findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]
-
focusInEvent
(self, QFocusEvent)¶
-
focusNextChild
(self) → bool¶
-
focusNextPrevChild
(self, bool) → bool¶
-
focusOutEvent
(self, QFocusEvent)¶
-
focusPolicy
(self) → Qt.FocusPolicy¶
-
focusPreviousChild
(self) → bool¶
-
focusProxy
(self) → QWidget¶
-
focusWidget
(self) → QWidget¶
-
font
(self) → QFont¶
-
fontInfo
(self) → QFontInfo¶
-
fontMetrics
(self) → QFontMetrics¶
-
foregroundRole
(self) → QPalette.ColorRole¶
-
frameGeometry
(self) → QRect¶
-
frameSize
(self) → QSize¶
-
geometry
(self) → QRect¶
-
getBasis
(ignored=None)¶ Get the currently selected basis. If more than one basis set is specified,
mixed_name
will be returned. If the tab does not allow for specifying multiple basis sets, then this argument may be ignored.Parameters: mixed_name (str) – The name to return if more than one basis set is specified Returns: The currently selected basis Return type: str
-
getContentsMargins
(self) → Tuple[int, int, int, int]¶
-
getDefaultKeywords
()¶ Get the default keywords for this tab. Note that defaults that exist in mmjag should not be explicitly set here.
-
getEids
()¶ Get the entry ids loaded into the tab
Returns: A tuple of - A list of entry ids loaded into the tab - Whether the structures have matching atoms and atom names (bool) Return type: tuple
-
getRepresentativeStructure
()¶ Retrieve one structure that can be used for basis selector calculations.
Returns: A single representative structure, or None if no structures are loaded. Return type: schrodinger.structure.Structure
or NoneType
-
getStructureTitleForJobname
()¶ Get the structure title to be used in the job name. If the tab includes multiple structures, then
MULTIPLE_STRUC_JOB_TITLE
should be returned. If no structures have been specified yet, then None should be returned.Returns: The structure title Return type: str or NoneType
-
grab
(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap¶
-
grabGesture
(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())¶
-
grabKeyboard
(self)¶
-
grabMouse
(self)¶ grabMouse(self, Union[QCursor, Qt.CursorShape])
-
grabShortcut
(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int¶
-
graphicsEffect
(self) → QGraphicsEffect¶
-
graphicsProxyWidget
(self) → QGraphicsProxyWidget¶
-
hasFocus
(self) → bool¶
-
hasHeightForWidth
(self) → bool¶
-
hasMouseTracking
(self) → bool¶
-
hasTabletTracking
(self) → bool¶
-
height
(self) → int¶
-
heightForWidth
(self, int) → int¶
-
heightMM
(self) → int¶
-
hide
(self)¶
-
hideEvent
(self, QHideEvent)¶
-
inherits
(self, str) → bool¶
-
initPainter
(self, QPainter)¶
-
inputMethodEvent
(self, QInputMethodEvent)¶
-
inputMethodHints
(self) → Qt.InputMethodHints¶
-
inputMethodQuery
(self, Qt.InputMethodQuery) → Any¶
-
insertAction
(self, QAction, QAction)¶
-
insertActions
(self, QAction, Iterable[QAction])¶
-
installEventFilter
(self, QObject)¶
-
isActiveWindow
(self) → bool¶
-
isAncestorOf
(self, QWidget) → bool¶
-
isEnabled
(self) → bool¶
-
isEnabledTo
(self, QWidget) → bool¶
-
isFullScreen
(self) → bool¶
-
isHidden
(self) → bool¶
-
isLeftToRight
(self) → bool¶
-
isMaximized
(self) → bool¶
-
isMinimized
(self) → bool¶
-
isModal
(self) → bool¶
-
isRightToLeft
(self) → bool¶
-
isSignalConnected
(self, QMetaMethod) → bool¶
-
isVisible
(self) → bool¶
-
isVisibleTo
(self, QWidget) → bool¶
-
isWidgetType
(self) → bool¶
-
isWindow
(self) → bool¶
-
isWindowModified
(self) → bool¶
-
isWindowType
(self) → bool¶
-
keyPressEvent
(self, QKeyEvent)¶
-
keyReleaseEvent
(self, QKeyEvent)¶
-
keyboardGrabber
() → QWidget¶
-
killTimer
(self, int)¶
-
layout
(self) → QLayout¶
-
layoutDirection
(self) → Qt.LayoutDirection¶
-
leaveEvent
(self, QEvent)¶
-
loadPerAtomSettings
(jag_input, eid=None, title=None)¶ Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.
Parameters: - jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to base the tab settings on
- eid (str) – The entry id of the structure in
jag_input
- title (str) – The title of the structure in
jag_input
-
loadSettings
(jag_input)¶
-
locale
(self) → QLocale¶
-
logicalDpiX
(self) → int¶
-
logicalDpiY
(self) → int¶
-
lower
(self)¶
-
mapFrom
(self, QWidget, QPoint) → QPoint¶
-
mapFromGlobal
(self, QPoint) → QPoint¶
-
mapFromParent
(self, QPoint) → QPoint¶
-
mapTo
(self, QWidget, QPoint) → QPoint¶
-
mapToGlobal
(self, QPoint) → QPoint¶
-
mapToParent
(self, QPoint) → QPoint¶
-
mask
(self) → QRegion¶
-
maximumHeight
(self) → int¶
-
maximumSize
(self) → QSize¶
-
maximumWidth
(self) → int¶
-
metaObject
(self) → QMetaObject¶
-
metric
(self, QPaintDevice.PaintDeviceMetric) → int¶
-
minimumHeight
(self) → int¶
-
minimumSize
(self) → QSize¶
-
minimumSizeHint
(self) → QSize¶
-
minimumWidth
(self) → int¶
-
mouseDoubleClickEvent
(self, QMouseEvent)¶
-
mouseGrabber
() → QWidget¶
-
mouseMoveEvent
(self, QMouseEvent)¶
-
mousePressEvent
(self, QMouseEvent)¶
-
mouseReleaseEvent
(self, QMouseEvent)¶
-
move
(self, QPoint)¶ move(self, int, int)
-
moveEvent
(self, QMoveEvent)¶
-
moveToThread
(self, QThread)¶
-
nativeEvent
(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]¶
-
nativeParentWidget
(self) → QWidget¶
-
nextInFocusChain
(self) → QWidget¶
-
normalGeometry
(self) → QRect¶
-
objectName
(self) → str¶
-
objectNameChanged
¶ objectNameChanged(self, str) [signal]
-
onHessianRefinementToggled
(checked)¶
-
overrideWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
overrideWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
paintEngine
(self) → QPaintEngine¶
-
paintEvent
(self, QPaintEvent)¶
-
paintingActive
(self) → bool¶
-
palette
(self) → QPalette¶
-
parent
(self) → QObject¶
-
parentWidget
(self) → QWidget¶
-
physicalDpiX
(self) → int¶
-
physicalDpiY
(self) → int¶
-
pos
(self) → QPoint¶
-
previousInFocusChain
(self) → QWidget¶
-
projectUpdated
()¶ Update the listing of structures when the project is updated. Note that the callback for this function is registered in the base_panel.MultiStructureMixin class so that it can be unregistered when the panel is closed.
-
property
(self, str) → Any¶
-
pyqtConfigure
(...)¶ Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.
-
raise_
(self)¶
-
receivers
(self, PYQT_SIGNAL) → int¶
-
rect
(self) → QRect¶
-
releaseKeyboard
(self)¶
-
releaseMouse
(self)¶
-
releaseShortcut
(self, int)¶
-
removeAction
(self, QAction)¶
-
removeEventFilter
(self, QObject)¶
-
render
(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))¶ render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))
-
repaint
(self)¶ repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)
-
repopulateSearchAlongCombo
(search_method)¶ Replace the contents of the search along combo boxes based on the current search method
-
reset
()¶ Clear the stored structures
-
resize
(self, QSize)¶ resize(self, int, int)
-
resizeEvent
(self, QResizeEvent)¶
-
restoreGeometry
(self, Union[QByteArray, bytes, bytearray]) → bool¶
-
saveGeometry
(self) → QByteArray¶
-
saveSettings
(jag_input, eid)¶ Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.
Parameters: - jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar handle to store the tab settings in
- eid (str) – The entry id of the structure in
jag_input
-
scroll
(self, int, int)¶ scroll(self, int, int, QRect)
-
searchAlongChanged
()¶ Respond to the user changing the search along method by updating the status of the eigenvector input widgets
-
sender
(self) → QObject¶
-
senderSignalIndex
(self) → int¶
-
setAcceptDrops
(self, bool)¶
-
setAccessibleDescription
(self, str)¶
-
setAccessibleName
(self, str)¶
-
setAttribute
(self, Qt.WidgetAttribute, on: bool = True)¶
-
setAutoFillBackground
(self, bool)¶
-
setBackgroundRole
(self, QPalette.ColorRole)¶
-
setBaseSize
(self, int, int)¶ setBaseSize(self, QSize)
-
setContentsMargins
(self, int, int, int, int)¶ setContentsMargins(self, QMargins)
-
setContextMenuPolicy
(self, Qt.ContextMenuPolicy)¶
-
setCursor
(self, Union[QCursor, Qt.CursorShape])¶
-
setDisabled
(self, bool)¶
-
setEnabled
(self, bool)¶
-
setFixedHeight
(self, int)¶
-
setFixedSize
(self, QSize)¶ setFixedSize(self, int, int)
-
setFixedWidth
(self, int)¶
-
setFocus
(self)¶ setFocus(self, Qt.FocusReason)
-
setFocusPolicy
(self, Qt.FocusPolicy)¶
-
setFocusProxy
(self, QWidget)¶
-
setFont
(self, QFont)¶
-
setForegroundRole
(self, QPalette.ColorRole)¶
-
setGeometry
(self, QRect)¶ setGeometry(self, int, int, int, int)
-
setGraphicsEffect
(self, QGraphicsEffect)¶
-
setHidden
(self, bool)¶
-
setInputMethodHints
(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])¶
-
setLayout
(self, QLayout)¶
-
setLayoutDirection
(self, Qt.LayoutDirection)¶
-
setLocale
(self, QLocale)¶
-
setMask
(self, QBitmap)¶ setMask(self, QRegion)
-
setMaximumHeight
(self, int)¶
-
setMaximumSize
(self, int, int)¶ setMaximumSize(self, QSize)
-
setMaximumWidth
(self, int)¶
-
setMinimumHeight
(self, int)¶
-
setMinimumSize
(self, int, int)¶ setMinimumSize(self, QSize)
-
setMinimumWidth
(self, int)¶
-
setMouseTracking
(self, bool)¶
-
setObjectName
(self, str)¶
-
setPalette
(self, QPalette)¶
-
setParent
(self, QWidget)¶ setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])
-
setProperty
(self, str, Any) → bool¶
-
setShortcutAutoRepeat
(self, int, enabled: bool = True)¶
-
setShortcutEnabled
(self, int, enabled: bool = True)¶
-
setSizeIncrement
(self, int, int)¶ setSizeIncrement(self, QSize)
-
setSizePolicy
(self, QSizePolicy)¶ setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)
-
setStatusTip
(self, str)¶
-
setStructureSelectorsEnabled
(transition_state, reactant, product)¶ Enable or disable the three structure selection rows
-
setStyle
(self, QStyle)¶
-
setStyleSheet
(self, str)¶
-
setTabOrder
(QWidget, QWidget)¶
-
setTabletTracking
(self, bool)¶
-
setToolTip
(self, str)¶
-
setToolTipDuration
(self, int)¶
-
setUpdatesEnabled
(self, bool)¶
-
setVisible
(self, bool)¶
-
setWhatsThis
(self, str)¶
-
setWindowFilePath
(self, str)¶
-
setWindowFlag
(self, Qt.WindowType, on: bool = True)¶
-
setWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
setWindowIcon
(self, QIcon)¶
-
setWindowIconText
(self, str)¶
-
setWindowModality
(self, Qt.WindowModality)¶
-
setWindowModified
(self, bool)¶
-
setWindowOpacity
(self, float)¶
-
setWindowRole
(self, str)¶
-
setWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
setWindowTitle
(self, str)¶
-
show
(self)¶
-
showEvent
(self, QShowEvent)¶
-
showFullScreen
(self)¶
-
showMaximized
(self)¶
-
showMinimized
(self)¶
-
showNormal
(self)¶
-
signalsBlocked
(self) → bool¶
-
size
(self) → QSize¶
-
sizeHint
(self) → QSize¶
-
sizeIncrement
(self) → QSize¶
-
sizePolicy
(self) → QSizePolicy¶
-
stackUnder
(self, QWidget)¶
-
startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
-
staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
-
statusTip
(self) → str¶
-
structureCbToggled
(struc_type)¶ Respond to the specified structure inclusion checkbox being toggled by including or excluding the relevant structure from the workspace.
-
structureChanged
¶
-
style
(self) → QStyle¶
-
styleSheet
(self) → str¶
-
tabletEvent
(self, QTabletEvent)¶
-
testAttribute
(self, Qt.WidgetAttribute) → bool¶
-
thread
(self) → QThread¶
-
timerEvent
(self, QTimerEvent)¶
-
toolTip
(self) → str¶
-
toolTipDuration
(self) → int¶
-
tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
-
underMouse
(self) → bool¶
-
ungrabGesture
(self, Qt.GestureType)¶
-
unsetCursor
(self)¶
-
unsetLayoutDirection
(self)¶
-
unsetLocale
(self)¶
-
update
(self)¶ update(self, QRect) update(self, QRegion) update(self, int, int, int, int)
-
updateGeometry
(self)¶
-
updateMicroFocus
(self)¶
-
updatesEnabled
(self) → bool¶
-
validate
()¶ Make sure that all of the appropriate structures are loaded and that they all have the same atoms.
-
visibleRegion
(self) → QRegion¶
-
warning
(msg)¶ Display a warning dialog with the specified message
Parameters: msg (str) – The message to include in the warning dialog
-
whatsThis
(self) → str¶
-
wheelEvent
(self, QWheelEvent)¶
-
width
(self) → int¶
-
widthMM
(self) → int¶
-
winId
(self) → sip.voidptr¶
-
window
(self) → QWidget¶
-
windowFilePath
(self) → str¶
-
windowFlags
(self) → Qt.WindowFlags¶
-
windowHandle
(self) → QWindow¶
-
windowIcon
(self) → QIcon¶
-
windowIconChanged
¶ windowIconChanged(self, QIcon) [signal]
-
windowIconText
(self) → str¶
-
windowIconTextChanged
¶ windowIconTextChanged(self, str) [signal]
-
windowModality
(self) → Qt.WindowModality¶
-
windowOpacity
(self) → float¶
-
windowRole
(self) → str¶
-
windowState
(self) → Qt.WindowStates¶
-
windowTitle
(self) → str¶
-
windowTitleChanged
¶ windowTitleChanged(self, str) [signal]
-
windowType
(self) → Qt.WindowType¶
-
x
(self) → int¶
-
y
(self) → int¶
-
-
class
schrodinger.application.jaguar.gui.tabs.transition_state_tab.
ActiveTransitionStateTab
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.transition_state_tab.TransitionStateTab
Tab used in place of transition state tab in Transition State Search panel
-
STANDARD_SEARCH_ALONG
= ('Lowest Hessian eigenvector', 'Lowest non-torsional mode', 'Lowest bond-stretch mode', 'User-selected eigenvector', 'Active coordinate eigenvector')¶
-
setup
()¶ Setup UI elements
-
onSearchMethodChanged
()¶ Respond to the user changing the search method by updating the structure selectors and the search along combo box
-
getActiveCoordItem
()¶ Return the combobox item corresponding to “Active coordinate eigenvector” (itrvec=-6) or None if combobox does not have this item.
Returns: The model item corresponding to the Active Coordinates option in the search-along combo box :rtype: QtGui.QStandardItem or None
-
onActiveConstraintsChkChanged
(state)¶ Enable or disable relevant UI elements when constraints are set as active on the optimization tab.
Parameters: state (bool) – Checked or not checked
-
onHessianRefinementToggled
(checked)¶ Enable active coordinates radio button if active constraints
Parameters: checked (bool) – checked or not checked
-
repopulateSearchAlongCombo
(search_method)¶ Replace the contents of the search along combo boxes based on the current search method
-
loadSettings
(jag_input)¶ Restore settings from Jaguar input handle.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on
-
ADDITIONAL_SEARCH_ALONGS
= (('Lowest Hessian eigenvector', 'Lowest non-torsional mode', 'Lowest bond-stretch mode', 'Reactant-product path', 'User-selected eigenvector'), ('Reactant-product path',))¶
-
ALL_STRUCS
= [0, 1, 2]¶
-
ATOMS
= 'atoms'¶
-
ATOM_LABELS
= 'atom labels'¶
-
DrawChildren
= 2¶
-
DrawWindowBackground
= 1¶
-
ENTRY_TYPE_NAMES
= ('transition state', 'reactant', 'product')¶
-
HELP_TOPIC
= 'JAGUAR_TOPIC_TRANSITION_STATE_FOLDER'¶
-
IgnoreMask
= 4¶
-
LST_SEARCH_ALONG
= ('Lowest Hessian eigenvector', 'Lowest non-torsional mode', 'Lowest bond-stretch mode', 'Reactant-product path', 'User-selected eigenvector')¶
-
MULTIPLE_STRUC_JOB_TITLE
= 'batch'¶
-
NAME
= 'Transition State'¶
-
PRODUCT
= 2¶
-
class
PaintDeviceMetric
¶ Bases:
int
-
__init__
= <method-wrapper '__init__' of sip.enumtype object at 0x5305d18>¶
-
-
PdmDepth
= 6¶
-
PdmDevicePixelRatio
= 11¶
-
PdmDevicePixelRatioScaled
= 12¶
-
PdmDpiX
= 7¶
-
PdmDpiY
= 8¶
-
PdmHeight
= 2¶
-
PdmHeightMM
= 4¶
-
PdmNumColors
= 5¶
-
PdmPhysicalDpiX
= 9¶
-
PdmPhysicalDpiY
= 10¶
-
PdmWidth
= 1¶
-
PdmWidthMM
= 3¶
-
QST_SEARCH_ALONG
= ('Reactant-product path',)¶
-
REACTANT
= 1¶
-
class
RenderFlag
¶ Bases:
int
-
__init__
= <method-wrapper '__init__' of sip.enumtype object at 0x2c43f98>¶
-
-
class
RenderFlags
¶ Bases:
sip.simplewrapper
QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)
-
__init__
¶ Initialize self. See help(type(self)) for accurate signature.
-
-
SA_ACTIVE
= 'Active coordinate eigenvector'¶
-
SA_LOWEST_BOND_STRETCH
= 'Lowest bond-stretch mode'¶
-
SA_LOWEST_HESSIAN
= 'Lowest Hessian eigenvector'¶
-
SA_LOWEST_NON_TORSIONAL
= 'Lowest non-torsional mode'¶
-
SA_RP_PATH
= 'Reactant-product path'¶
-
SA_USER
= 'User-selected eigenvector'¶
-
SEARCH_ALONG_VALUES
= {'Active coordinate eigenvector': -6, 'Lowest Hessian eigenvector': 0, 'Lowest bond-stretch mode': -2, 'Lowest non-torsional mode': -1, 'Reactant-product path': -5, 'User-selected eigenvector': 'User-selected eigenvector'}¶
-
SEARCH_LST
= 1¶
-
SEARCH_QST
= 2¶
-
SEARCH_STANDARD
= 0¶
-
STRUC_DIFF_WARNING
= 'Warning: The %s and %s\nentries contain different %s. This must\nbe resolved before running the job.'¶
-
TRANSITION_STATE
= 0¶
-
UI_MODULES
= (<module 'schrodinger.application.jaguar.gui.ui.transition_state_top_ui' from '/scr/buildbot/savedbuilds/2020-3/NB/build-133/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/transition_state_top_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.multi_structures_ui' from '/scr/buildbot/savedbuilds/2020-3/NB/build-133/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/multi_structures_ui.py'>, <module 'schrodinger.application.jaguar.gui.ui.transition_state_bottom_ui' from '/scr/buildbot/savedbuilds/2020-3/NB/build-133/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/transition_state_bottom_ui.py'>, (<class 'schrodinger.application.jaguar.gui.tabs.molecule_tab.MoleculeTabNoInputSelector'>, 'molecule_sub_tab'))¶
-
__init__
(parent, input_selector=None)¶ Perform common tab initialization. All tab specific initialization should go in setup().
Parameters: - parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget
- input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The panel’s input selector widget, if available.
-
acceptDrops
(self) → bool¶
-
accessibleDescription
(self) → str¶
-
accessibleName
(self) → str¶
-
actionEvent
(self, QActionEvent)¶
-
actions
(self) → List[QAction]¶
-
activate
()¶ This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.
-
activateWindow
(self)¶
-
addAction
(self, QAction)¶
-
addActions
(self, Iterable[QAction])¶
-
adjustSize
(self)¶
-
autoFillBackground
(self) → bool¶
-
backgroundRole
(self) → QPalette.ColorRole¶
-
baseSize
(self) → QSize¶
-
basis_changed
¶
-
blockSignals
(self, bool) → bool¶
-
changeEvent
(self, QEvent)¶
-
childAt
(self, QPoint) → QWidget¶ childAt(self, int, int) -> QWidget
-
childEvent
(self, QChildEvent)¶
-
children
(self) → List[QObject]¶
-
childrenRect
(self) → QRect¶
-
childrenRegion
(self) → QRegion¶
-
chooseEntry
(struc_type)¶ Open the EntrySelector dialog for the specified structure and save the selected entry.
Parameters: struc_type (int) – The structure to select. Must be one of self.TRANSITION_STATE, self.REACTANT, or self.PRODUCT.
-
clearFocus
(self)¶
-
clearMask
(self)¶
-
close
(self) → bool¶
-
closeEvent
(self, QCloseEvent)¶
-
colorCount
(self) → int¶
-
connectNotify
(self, QMetaMethod)¶
-
contentsMargins
(self) → QMargins¶
-
contentsRect
(self) → QRect¶
-
contextMenuEvent
(self, QContextMenuEvent)¶
-
contextMenuPolicy
(self) → Qt.ContextMenuPolicy¶
-
create
(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)¶
-
createWindowContainer
(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget¶
-
cursor
(self) → QCursor¶
-
customContextMenuRequested
¶ customContextMenuRequested(self, QPoint) [signal]
-
customEvent
(self, QEvent)¶
-
deactivate
()¶ This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.
-
deleteLater
(self)¶
-
depth
(self) → int¶
-
destroy
(self, destroyWindow: bool = True, destroySubWindows: bool = True)¶
-
destroyed
¶ destroyed(self, object: QObject = None) [signal]
-
devType
(self) → int¶
-
devicePixelRatio
(self) → int¶
-
devicePixelRatioF
(self) → float¶
-
devicePixelRatioFScale
() → float¶
-
disconnect
(self)¶
-
disconnectNotify
(self, QMetaMethod)¶
-
dragEnterEvent
(self, QDragEnterEvent)¶
-
dragLeaveEvent
(self, QDragLeaveEvent)¶
-
dragMoveEvent
(self, QDragMoveEvent)¶
-
dropEvent
(self, QDropEvent)¶
-
dumpObjectInfo
(self)¶
-
dumpObjectTree
(self)¶
-
dynamicPropertyNames
(self) → List[QByteArray]¶
-
effectiveWinId
(self) → sip.voidptr¶
-
ensurePolished
(self)¶
-
enterEvent
(self, QEvent)¶
-
error
(msg)¶ Display an error dialog with the specified message
Parameters: msg (str) – The message to include in the error dialog
-
event
(self, QEvent) → bool¶
-
eventFilter
(self, QObject, QEvent) → bool¶
-
find
(sip.voidptr) → QWidget¶
-
findChild
(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject¶ findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject
-
findChildren
(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]¶ findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]
-
focusInEvent
(self, QFocusEvent)¶
-
focusNextChild
(self) → bool¶
-
focusNextPrevChild
(self, bool) → bool¶
-
focusOutEvent
(self, QFocusEvent)¶
-
focusPolicy
(self) → Qt.FocusPolicy¶
-
focusPreviousChild
(self) → bool¶
-
focusProxy
(self) → QWidget¶
-
focusWidget
(self) → QWidget¶
-
font
(self) → QFont¶
-
fontInfo
(self) → QFontInfo¶
-
fontMetrics
(self) → QFontMetrics¶
-
foregroundRole
(self) → QPalette.ColorRole¶
-
frameGeometry
(self) → QRect¶
-
frameSize
(self) → QSize¶
-
geometry
(self) → QRect¶
-
getBasis
(ignored=None)¶ Get the currently selected basis. If more than one basis set is specified,
mixed_name
will be returned. If the tab does not allow for specifying multiple basis sets, then this argument may be ignored.Parameters: mixed_name (str) – The name to return if more than one basis set is specified Returns: The currently selected basis Return type: str
-
getContentsMargins
(self) → Tuple[int, int, int, int]¶
-
getDefaultKeywords
()¶ Get the default keywords for this tab. Note that defaults that exist in mmjag should not be explicitly set here.
-
getEids
()¶ Get the entry ids loaded into the tab
Returns: A tuple of - A list of entry ids loaded into the tab - Whether the structures have matching atoms and atom names (bool) Return type: tuple
-
getMmJagKeywords
()¶ Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.
Returns: All keywords that should be put into the mmjag handle Return type: dict Raises: schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
-
getRepresentativeStructure
()¶ Retrieve one structure that can be used for basis selector calculations.
Returns: A single representative structure, or None if no structures are loaded. Return type: schrodinger.structure.Structure
or NoneType
-
getStructureTitleForJobname
()¶ Get the structure title to be used in the job name. If the tab includes multiple structures, then
MULTIPLE_STRUC_JOB_TITLE
should be returned. If no structures have been specified yet, then None should be returned.Returns: The structure title Return type: str or NoneType
-
getStructures
()¶ Get all of the structures that are loaded into the tab. When LST is selected, the structure types don’t map to the Z-matrices in the standard way, so we have to override the parent function.
Returns: A list of: - the structure to be loaded into ZMAT1 (or None) - the structure to be loaded into ZMAT2 (or None) - the structure to be loaded into ZMAT3 (or None) Return type: list
-
grab
(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap¶
-
grabGesture
(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())¶
-
grabKeyboard
(self)¶
-
grabMouse
(self)¶ grabMouse(self, Union[QCursor, Qt.CursorShape])
-
grabShortcut
(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int¶
-
graphicsEffect
(self) → QGraphicsEffect¶
-
graphicsProxyWidget
(self) → QGraphicsProxyWidget¶
-
hasFocus
(self) → bool¶
-
hasHeightForWidth
(self) → bool¶
-
hasMouseTracking
(self) → bool¶
-
hasTabletTracking
(self) → bool¶
-
height
(self) → int¶
-
heightForWidth
(self, int) → int¶
-
heightMM
(self) → int¶
-
hide
(self)¶
-
hideEvent
(self, QHideEvent)¶
-
inherits
(self, str) → bool¶
-
initPainter
(self, QPainter)¶
-
inputMethodEvent
(self, QInputMethodEvent)¶
-
inputMethodHints
(self) → Qt.InputMethodHints¶
-
inputMethodQuery
(self, Qt.InputMethodQuery) → Any¶
-
insertAction
(self, QAction, QAction)¶
-
insertActions
(self, QAction, Iterable[QAction])¶
-
installEventFilter
(self, QObject)¶
-
isActiveWindow
(self) → bool¶
-
isAncestorOf
(self, QWidget) → bool¶
-
isEnabled
(self) → bool¶
-
isEnabledTo
(self, QWidget) → bool¶
-
isFullScreen
(self) → bool¶
-
isHidden
(self) → bool¶
-
isLeftToRight
(self) → bool¶
-
isLst
(jag_input)¶ Does the Jaguar input specify an LST job? This answer isn’t guaranteed to be correct, since there’s no way to distinguish a fully- or partially-specified LST job from a partially-specified QST job if the default initial LST guess is used. If the input is ambiguous and LST or QST is already selected, then we try to keep the setting as is.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – A JaguarInput object containing the job settingsReturns: True if the specified job is likely to be LST. False otherwise. Return type: bool
-
isMaximized
(self) → bool¶
-
isMinimized
(self) → bool¶
-
isModal
(self) → bool¶
-
isRightToLeft
(self) → bool¶
-
isSignalConnected
(self, QMetaMethod) → bool¶
-
isVisible
(self) → bool¶
-
isVisibleTo
(self, QWidget) → bool¶
-
isWidgetType
(self) → bool¶
-
isWindow
(self) → bool¶
-
isWindowModified
(self) → bool¶
-
isWindowType
(self) → bool¶
-
keyPressEvent
(self, QKeyEvent)¶
-
keyReleaseEvent
(self, QKeyEvent)¶
-
keyboardGrabber
() → QWidget¶
-
killTimer
(self, int)¶
-
layout
(self) → QLayout¶
-
layoutDirection
(self) → Qt.LayoutDirection¶
-
leaveEvent
(self, QEvent)¶
-
loadPerAtomSettings
(jag_input, eid=None, title=None)¶ Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.
Parameters: - jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to base the tab settings on
- eid (str) – The entry id of the structure in
jag_input
- title (str) – The title of the structure in
jag_input
-
locale
(self) → QLocale¶
-
logicalDpiX
(self) → int¶
-
logicalDpiY
(self) → int¶
-
lower
(self)¶
-
mapFrom
(self, QWidget, QPoint) → QPoint¶
-
mapFromGlobal
(self, QPoint) → QPoint¶
-
mapFromParent
(self, QPoint) → QPoint¶
-
mapTo
(self, QWidget, QPoint) → QPoint¶
-
mapToGlobal
(self, QPoint) → QPoint¶
-
mapToParent
(self, QPoint) → QPoint¶
-
mask
(self) → QRegion¶
-
maximumHeight
(self) → int¶
-
maximumSize
(self) → QSize¶
-
maximumWidth
(self) → int¶
-
metaObject
(self) → QMetaObject¶
-
metric
(self, QPaintDevice.PaintDeviceMetric) → int¶
-
minimumHeight
(self) → int¶
-
minimumSize
(self) → QSize¶
-
minimumSizeHint
(self) → QSize¶
-
minimumWidth
(self) → int¶
-
mouseDoubleClickEvent
(self, QMouseEvent)¶
-
mouseGrabber
() → QWidget¶
-
mouseMoveEvent
(self, QMouseEvent)¶
-
mousePressEvent
(self, QMouseEvent)¶
-
mouseReleaseEvent
(self, QMouseEvent)¶
-
move
(self, QPoint)¶ move(self, int, int)
-
moveEvent
(self, QMoveEvent)¶
-
moveToThread
(self, QThread)¶
-
nativeEvent
(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]¶
-
nativeParentWidget
(self) → QWidget¶
-
nextInFocusChain
(self) → QWidget¶
-
normalGeometry
(self) → QRect¶
-
objectName
(self) → str¶
-
objectNameChanged
¶ objectNameChanged(self, str) [signal]
-
overrideWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
overrideWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
paintEngine
(self) → QPaintEngine¶
-
paintEvent
(self, QPaintEvent)¶
-
paintingActive
(self) → bool¶
-
palette
(self) → QPalette¶
-
parent
(self) → QObject¶
-
parentWidget
(self) → QWidget¶
-
physicalDpiX
(self) → int¶
-
physicalDpiY
(self) → int¶
-
pos
(self) → QPoint¶
-
previousInFocusChain
(self) → QWidget¶
-
projectUpdated
()¶ Update the listing of structures when the project is updated. Note that the callback for this function is registered in the base_panel.MultiStructureMixin class so that it can be unregistered when the panel is closed.
-
property
(self, str) → Any¶
-
pyqtConfigure
(...)¶ Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.
-
raise_
(self)¶
-
receivers
(self, PYQT_SIGNAL) → int¶
-
rect
(self) → QRect¶
-
releaseKeyboard
(self)¶
-
releaseMouse
(self)¶
-
releaseShortcut
(self, int)¶
-
removeAction
(self, QAction)¶
-
removeEventFilter
(self, QObject)¶
-
render
(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))¶ render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))
-
repaint
(self)¶ repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)
-
reset
()¶ Clear the stored structures
-
resize
(self, QSize)¶ resize(self, int, int)
-
resizeEvent
(self, QResizeEvent)¶
-
restoreGeometry
(self, Union[QByteArray, bytes, bytearray]) → bool¶
-
saveGeometry
(self) → QByteArray¶
-
saveSettings
(jag_input, eid)¶ Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.
Parameters: - jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar handle to store the tab settings in
- eid (str) – The entry id of the structure in
jag_input
-
scroll
(self, int, int)¶ scroll(self, int, int, QRect)
-
searchAlongChanged
()¶ Respond to the user changing the search along method by updating the status of the eigenvector input widgets
-
searchMethodChanged
¶
-
sender
(self) → QObject¶
-
senderSignalIndex
(self) → int¶
-
setAcceptDrops
(self, bool)¶
-
setAccessibleDescription
(self, str)¶
-
setAccessibleName
(self, str)¶
-
setAttribute
(self, Qt.WidgetAttribute, on: bool = True)¶
-
setAutoFillBackground
(self, bool)¶
-
setBackgroundRole
(self, QPalette.ColorRole)¶
-
setBaseSize
(self, int, int)¶ setBaseSize(self, QSize)
-
setContentsMargins
(self, int, int, int, int)¶ setContentsMargins(self, QMargins)
-
setContextMenuPolicy
(self, Qt.ContextMenuPolicy)¶
-
setCursor
(self, Union[QCursor, Qt.CursorShape])¶
-
setDisabled
(self, bool)¶
-
setEnabled
(self, bool)¶
-
setFixedHeight
(self, int)¶
-
setFixedSize
(self, QSize)¶ setFixedSize(self, int, int)
-
setFixedWidth
(self, int)¶
-
setFocus
(self)¶ setFocus(self, Qt.FocusReason)
-
setFocusPolicy
(self, Qt.FocusPolicy)¶
-
setFocusProxy
(self, QWidget)¶
-
setFont
(self, QFont)¶
-
setForegroundRole
(self, QPalette.ColorRole)¶
-
setGeometry
(self, QRect)¶ setGeometry(self, int, int, int, int)
-
setGraphicsEffect
(self, QGraphicsEffect)¶
-
setHidden
(self, bool)¶
-
setInputMethodHints
(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])¶
-
setLayout
(self, QLayout)¶
-
setLayoutDirection
(self, Qt.LayoutDirection)¶
-
setLocale
(self, QLocale)¶
-
setMask
(self, QBitmap)¶ setMask(self, QRegion)
-
setMaximumHeight
(self, int)¶
-
setMaximumSize
(self, int, int)¶ setMaximumSize(self, QSize)
-
setMaximumWidth
(self, int)¶
-
setMinimumHeight
(self, int)¶
-
setMinimumSize
(self, int, int)¶ setMinimumSize(self, QSize)
-
setMinimumWidth
(self, int)¶
-
setMouseTracking
(self, bool)¶
-
setObjectName
(self, str)¶
-
setPalette
(self, QPalette)¶
-
setParent
(self, QWidget)¶ setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])
-
setProperty
(self, str, Any) → bool¶
-
setShortcutAutoRepeat
(self, int, enabled: bool = True)¶
-
setShortcutEnabled
(self, int, enabled: bool = True)¶
-
setSizeIncrement
(self, int, int)¶ setSizeIncrement(self, QSize)
-
setSizePolicy
(self, QSizePolicy)¶ setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)
-
setStatusTip
(self, str)¶
-
setStructureSelectorsEnabled
(transition_state, reactant, product)¶ Enable or disable the three structure selection rows
-
setStructures
(entry_ids, jag_input=None)¶ Override the parent function so we can properly handle LST jobs (which use zmat 1 and 2 for reactant and product instead of transition state and reactant)
-
setStyle
(self, QStyle)¶
-
setStyleSheet
(self, str)¶
-
setTabOrder
(QWidget, QWidget)¶
-
setTabletTracking
(self, bool)¶
-
setToolTip
(self, str)¶
-
setToolTipDuration
(self, int)¶
-
setUpdatesEnabled
(self, bool)¶
-
setVisible
(self, bool)¶
-
setWhatsThis
(self, str)¶
-
setWindowFilePath
(self, str)¶
-
setWindowFlag
(self, Qt.WindowType, on: bool = True)¶
-
setWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
setWindowIcon
(self, QIcon)¶
-
setWindowIconText
(self, str)¶
-
setWindowModality
(self, Qt.WindowModality)¶
-
setWindowModified
(self, bool)¶
-
setWindowOpacity
(self, float)¶
-
setWindowRole
(self, str)¶
-
setWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
setWindowTitle
(self, str)¶
-
show
(self)¶
-
showEvent
(self, QShowEvent)¶
-
showFullScreen
(self)¶
-
showMaximized
(self)¶
-
showMinimized
(self)¶
-
showNormal
(self)¶
-
signalsBlocked
(self) → bool¶
-
size
(self) → QSize¶
-
sizeHint
(self) → QSize¶
-
sizeIncrement
(self) → QSize¶
-
sizePolicy
(self) → QSizePolicy¶
-
stackUnder
(self, QWidget)¶
-
startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
-
staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
-
statusTip
(self) → str¶
-
structureCbToggled
(struc_type)¶ Respond to the specified structure inclusion checkbox being toggled by including or excluding the relevant structure from the workspace.
-
structureChanged
¶
-
style
(self) → QStyle¶
-
styleSheet
(self) → str¶
-
tabletEvent
(self, QTabletEvent)¶
-
testAttribute
(self, Qt.WidgetAttribute) → bool¶
-
thread
(self) → QThread¶
-
timerEvent
(self, QTimerEvent)¶
-
toolTip
(self) → str¶
-
toolTipDuration
(self) → int¶
-
tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
-
underMouse
(self) → bool¶
-
ungrabGesture
(self, Qt.GestureType)¶
-
unsetCursor
(self)¶
-
unsetLayoutDirection
(self)¶
-
unsetLocale
(self)¶
-
update
(self)¶ update(self, QRect) update(self, QRegion) update(self, int, int, int, int)
-
updateGeometry
(self)¶
-
updateMicroFocus
(self)¶
-
updatesEnabled
(self) → bool¶
-
validate
()¶ Make sure that all of the appropriate structures are loaded and that they all have the same atoms.
-
visibleRegion
(self) → QRegion¶
-
warning
(msg)¶ Display a warning dialog with the specified message
Parameters: msg (str) – The message to include in the warning dialog
-
whatsThis
(self) → str¶
-
wheelEvent
(self, QWheelEvent)¶
-
width
(self) → int¶
-
widthMM
(self) → int¶
-
winId
(self) → sip.voidptr¶
-
window
(self) → QWidget¶
-
windowFilePath
(self) → str¶
-
windowFlags
(self) → Qt.WindowFlags¶
-
windowHandle
(self) → QWindow¶
-
windowIcon
(self) → QIcon¶
-
windowIconChanged
¶ windowIconChanged(self, QIcon) [signal]
-
windowIconText
(self) → str¶
-
windowIconTextChanged
¶ windowIconTextChanged(self, str) [signal]
-
windowModality
(self) → Qt.WindowModality¶
-
windowOpacity
(self) → float¶
-
windowRole
(self) → str¶
-
windowState
(self) → Qt.WindowStates¶
-
windowTitle
(self) → str¶
-
windowTitleChanged
¶ windowTitleChanged(self, str) [signal]
-
windowType
(self) → Qt.WindowType¶
-
x
(self) → int¶
-
y
(self) → int¶
-