Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module molecule_tab :: Class MoleculeTabBase

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Class MoleculeTabBase

       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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                                   MoleculeTabBase

Known Subclasses:

The base class for all molecule tabs. This class defines functionality for the top half of the tab, which is constant between subclasses.

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.

createChargeProperties(self)
Create charge and spin properties in the project table in response to the user clicking on the Create Properties button.

_createChargePropertiesForEsl(self, esl)
Create charge and spin properties in the project table for the entries described by the provided ESL

str or NoneType

_createChargePropertiesSanityCheck(self)
Make sure that we're in a state where charge and spin properties can be created in the project table.

_fixSpinAndUpdateWarning(self)
Display any applicable warnings about charge and spin.

bool

_checkAndFixSpin(self)
Figure out if the charge and spin are consistent.

dict

getMmJagKeywords(self)
Return all keywords that should be put into the mmjag handle.

_getSymmetryKeywords(self)
Get the symmetry-related mmjag keywords

_getChargeFromProjTable(self)
Get the charge and spin mmjag keywords from the project table

_getChargeFromGui(self)
Get the charge and spin mmjag keywords from panel spin boxes

loadSettings(self, keywords)
Restore tab settings from mmjag keywords.

_loadSymmetry(self, keywords)
Update the panel based on the symmetry-related mmjag keywords

_loadCharge(self, keywords)
Update the panel based on the charge and spin mmjag keywords

_getNumStructures(self)
Get the number of structures that this panel is currently representing

_getStructure(self)
Get the structure that this panel is currently representing

Inherited from base_tab.BaseTab: __init__, activate, deactivate, error, getDefaultKeywords, loadPerAtomSettings, reset, saveSettings, validate, 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 = 'Molecule'
The name of the tab

str HELP_TOPIC = 'JAGUAR_TOPIC_MOLECULE_FOLDER'
The help topic for the tab

MULTIPLE_STRUC_WARNING = 'Warning: Charge and spin multiplicit...

CHARGE_SPIN_INCONSISTANT_WARNING = 'Warning: Charge and spin m...

Inherited from base_tab.BaseTab: UI_MODULES

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)

_createChargePropertiesForEsl(self, esl)

Create charge and spin properties in the project table for the entries described by the provided ESL

Parameters:

esl (str) - The entry selection language string describing the entries to create properties for

_createChargePropertiesSanityCheck(self)

Make sure that we're in a state where charge and spin properties can be created in the project table.

Returns: str or NoneType: If we can't currently create charge and spin properties, an error message will be returned. Otherwise, None will be returned.

_fixSpinAndUpdateWarning(self)

Display any applicable warnings about charge and spin. Additionally, any inconsistency between charge and spin will be fixed if the user has requested it (via the "Keep multiplicity consistent with charge" check box).

_checkAndFixSpin(self)

Figure out if the charge and spin are consistent. Any inconsistency will be fixed if the user has requested it (via the "Keep multiplicity consistent with charge" check box).

Returns: bool: True if the charge and spin are consistent. False otherwise.

Note: This function should only be called when there is exactly one structure selected.

getMmJagKeywords(self)

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns: dict

All keywords that should be put into the mmjag handle

Raises:

schrodinger.application.jaguar.gui.utils.JaguarSettingError - If any settings are invalid.

Overrides: base_tab.BaseTab.getMmJagKeywords

(inherited documentation)

_getChargeFromProjTable(self)

Get the charge and spin mmjag keywords from the project table

Raises:

JaguarSettingError - If the selected structure does not have the required properties.

Note: This function should only be called when there is exactly one structure selected.

loadSettings(self, keywords)

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters:

jag_input - The Jaguar settings to base the tab settings on

Overrides: base_tab.BaseTab.loadSettings

(inherited documentation)

Class Variable Details

[hide private]

MULTIPLE_STRUC_WARNING

Value:

'''Warning: Charge and spin multiplicity
cannot be changed when more than one
entry is selected.'''

CHARGE_SPIN_INCONSISTANT_WARNING

Value:

'Warning: Charge and spin multiplicity are inconsistent.'