Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module reaction_molecules_tab :: Class ReactionMoleculesTab
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Class ReactionMoleculesTab

       object --+                    
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sip.simplewrapper --+                
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          sip.wrapper --+            
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     PyQt5.QtCore.QObject --+        
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           object --+       |        
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    sip.simplewrapper --+   |        
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 PyQt5.QtGui.QPaintDevice --+        
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      PyQt5.QtWidgets.QWidget --+    
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                 base_tab.BaseTab --+
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                                   ReactionMoleculesTab

" The Molecules tab used in the Reactions panel.


Note: This tab does not implement loadSettings() or reset(). However, resetting the Reactions tab will remove all structures, which will result in this tab being cleared. Also note that this tab does not load default mmjag settings into its MoleculeSubTab components. Instead, we assume that the initial settings for MoleculeSubTab conform to mmjag defaults, which they do, assuming that the mmjag defaults for symmetry, charge, and spin multiplicity don't change.

Nested Classes [hide private]

Inherited from PyQt5.QtWidgets.QWidget: RenderFlag, RenderFlags

Inherited from PyQt5.QtGui.QPaintDevice: PaintDeviceMetric

Instance Methods [hide private]
 
setup(self)
Perform tab specific initialization.
 
newParticipant(self, txt)
Adds a participant to the combo box, and adds a molecule widget to the stacked widget.
 
removeParticipant(self, txt)
Removes participant from combo box and removes its molecule widget
 
showMoleculeWidgetForParticipant(self, txt)
Show a molecule widget in the stackedWidget for a participant
 
changeMoleculeForParticipant(self, txt, struct)
Show a molecule widget in the stackedWidget for a participant
tuple
getParticipants(self)
Return structures and keywords for all participants
NoneType or str
validate(self)
Make sure that all participants have a valid basis selected

Inherited from base_tab.BaseTab: __init__, activate, deactivate, error, getDefaultKeywords, getMmJagKeywords, loadPerAtomSettings, loadSettings, reset, saveSettings, warning

Inherited from base_tab.BaseTab (private): _populateUi

Inherited from PyQt5.QtWidgets.QWidget: acceptDrops, accessibleDescription, accessibleName, actionEvent, actions, activateWindow, addAction, addActions, adjustSize, autoFillBackground, backgroundRole, baseSize, changeEvent, childAt, childrenRect, childrenRegion, clearFocus, clearMask, close, closeEvent, contentsMargins, contentsRect, contextMenuEvent, contextMenuPolicy, create, createWindowContainer, cursor, customContextMenuRequested, destroy, devType, dragEnterEvent, dragLeaveEvent, dragMoveEvent, dropEvent, effectiveWinId, ensurePolished, enterEvent, event, find, focusInEvent, focusNextChild, focusNextPrevChild, focusOutEvent, focusPolicy, focusPreviousChild, focusProxy, focusWidget, font, fontInfo, fontMetrics, foregroundRole, frameGeometry, frameSize, geometry, getContentsMargins, grab, grabGesture, grabKeyboard, grabMouse, grabShortcut, graphicsEffect, graphicsProxyWidget, hasFocus, hasHeightForWidth, hasMouseTracking, height, heightForWidth, hide, hideEvent, initPainter, inputMethodEvent, inputMethodHints, inputMethodQuery, insertAction, insertActions, isActiveWindow, isAncestorOf, isEnabled, isEnabledTo, isFullScreen, isHidden, isLeftToRight, isMaximized, isMinimized, isModal, isRightToLeft, isVisible, isVisibleTo, isWindow, isWindowModified, keyPressEvent, keyReleaseEvent, keyboardGrabber, layout, layoutDirection, leaveEvent, locale, lower, mapFrom, mapFromGlobal, mapFromParent, mapTo, mapToGlobal, mapToParent, mask, maximumHeight, maximumSize, maximumWidth, metric, minimumHeight, minimumSize, minimumSizeHint, minimumWidth, mouseDoubleClickEvent, mouseGrabber, mouseMoveEvent, mousePressEvent, mouseReleaseEvent, move, moveEvent, nativeEvent, nativeParentWidget, nextInFocusChain, normalGeometry, overrideWindowFlags, overrideWindowState, paintEngine, paintEvent, palette, parentWidget, pos, previousInFocusChain, raise_, rect, releaseKeyboard, releaseMouse, releaseShortcut, removeAction, render, repaint, resize, resizeEvent, restoreGeometry, saveGeometry, scroll, setAcceptDrops, setAccessibleDescription, setAccessibleName, setAttribute, setAutoFillBackground, setBackgroundRole, setBaseSize, setContentsMargins, setContextMenuPolicy, setCursor, setDisabled, setEnabled, setFixedHeight, setFixedSize, setFixedWidth, setFocus, setFocusPolicy, setFocusProxy, setFont, setForegroundRole, setGeometry, setGraphicsEffect, setHidden, setInputMethodHints, setLayout, setLayoutDirection, setLocale, setMask, setMaximumHeight, setMaximumSize, setMaximumWidth, setMinimumHeight, setMinimumSize, setMinimumWidth, setMouseTracking, setPalette, setParent, setShortcutAutoRepeat, setShortcutEnabled, setSizeIncrement, setSizePolicy, setStatusTip, setStyle, setStyleSheet, setTabOrder, setToolTip, setToolTipDuration, setUpdatesEnabled, setVisible, setWhatsThis, setWindowFilePath, setWindowFlags, setWindowIcon, setWindowIconText, setWindowModality, setWindowModified, setWindowOpacity, setWindowRole, setWindowState, setWindowTitle, sharedPainter, show, showEvent, showFullScreen, showMaximized, showMinimized, showNormal, size, sizeHint, sizeIncrement, sizePolicy, stackUnder, statusTip, style, styleSheet, tabletEvent, testAttribute, toolTip, toolTipDuration, underMouse, ungrabGesture, unsetCursor, unsetLayoutDirection, unsetLocale, update, updateGeometry, updateMicroFocus, updatesEnabled, visibleRegion, whatsThis, wheelEvent, width, winId, window, windowFilePath, windowFlags, windowHandle, windowIcon, windowIconChanged, windowIconText, windowIconTextChanged, windowModality, windowOpacity, windowRole, windowState, windowTitle, windowTitleChanged, windowType, x, y

Inherited from PyQt5.QtCore.QObject: __getattr__, blockSignals, childEvent, children, connectNotify, customEvent, deleteLater, destroyed, disconnect, disconnectNotify, dumpObjectInfo, dumpObjectTree, dynamicPropertyNames, eventFilter, findChild, findChildren, inherits, installEventFilter, isSignalConnected, isWidgetType, isWindowType, killTimer, metaObject, moveToThread, objectName, objectNameChanged, parent, property, pyqtConfigure, receivers, removeEventFilter, sender, senderSignalIndex, setObjectName, setProperty, signalsBlocked, startTimer, thread, timerEvent, tr

Inherited from PyQt5.QtGui.QPaintDevice: colorCount, depth, devicePixelRatio, devicePixelRatioF, devicePixelRatioFScale, heightMM, logicalDpiX, logicalDpiY, paintingActive, physicalDpiX, physicalDpiY, widthMM

Inherited from sip.simplewrapper: __new__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables [hide private]
str NAME = 'Molecules'
The name of the tab
str HELP_TOPIC = 'JAGUAR_TOPIC_MOLECULE_FOLDER'
The help topic for the tab
tuple UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.r...
A tuple of ui modules defining the tab widgets.

Inherited from PyQt5.QtWidgets.QWidget: DrawChildren, DrawWindowBackground, IgnoreMask

Inherited from PyQt5.QtCore.QObject: staticMetaObject

Inherited from PyQt5.QtGui.QPaintDevice: PdmDepth, PdmDevicePixelRatio, PdmDevicePixelRatioScaled, PdmDpiX, PdmDpiY, PdmHeight, PdmHeightMM, PdmNumColors, PdmPhysicalDpiX, PdmPhysicalDpiY, PdmWidth, PdmWidthMM

Instance Variables [hide private]

Inherited from base_tab.BaseTab: input_selector, task_name, ui

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

setup(self)

 

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

Overrides: base_tab.BaseTab.setup
(inherited documentation)

newParticipant(self, txt)

 

Adds a participant to the combo box, and adds a molecule widget to the stacked widget.

Parameters:
  • txt (str) - The txt to show along with the participant in combo

removeParticipant(self, txt)

 

Removes participant from combo box and removes its molecule widget

Parameters:
  • txt (str) - Text for molecule matching combo text

showMoleculeWidgetForParticipant(self, txt)

 

Show a molecule widget in the stackedWidget for a participant

Parameters:
  • txt (str) - Text for molecule matching combo text

changeMoleculeForParticipant(self, txt, struct)

 

Show a molecule widget in the stackedWidget for a participant

Parameters:
  • txt (str) - Text for molecule matching combo text
  • struct (structure.Structure) - The new structure for the participant

getParticipants(self)

 

Return structures and keywords for all participants

Returns: tuple
A tuple of:
  • A list of all reactants
  • A list of all products

Each participant is represented as a tuple of:

validate(self)

 

Make sure that all participants have a valid basis selected

Returns: NoneType or str
None if all participants are valid. An error string otherwise.
Overrides: base_tab.BaseTab.validate

Class Variable Details [hide private]

UI_MODULES

A tuple of ui modules defining the tab widgets. These ui modules should be listed top to bottom. Optionally, a tuple of (tab class, attribute name) may be listed instead of a ui file to include a subtab.
Type:
tuple
Value:
(<module 'schrodinger.application.jaguar.gui.ui.reaction_molecules_tab\
_ui' from '/scr/buildbot/savedbuilds/2017-2/NB/build-142/internal/lib/\
python2.7/site-packages/schrodinger/application/jaguar/gui/ui/reaction\
_molecules_tab_ui.pyc'>)