Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module input_tab :: Class InputTab
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Class InputTab

                           object --+    
                                    |    
          base_tab.ProvidesBasisMixin --+
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                       object --+       |
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 base_tab.ProvidesStructuresMixin --+   |
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       object --+                   |   |
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sip.simplewrapper --+               |   |
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          sip.wrapper --+           |   |
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     PyQt5.QtCore.QObject --+       |   |
                            |       |   |
           object --+       |       |   |
                    |       |       |   |
    sip.simplewrapper --+   |       |   |
                        |   |       |   |
 PyQt5.QtGui.QPaintDevice --+       |   |
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      PyQt5.QtWidgets.QWidget --+   |   |
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                 base_tab.BaseTab --+   |
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                         InputTabBase --+
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                                       InputTab
Known Subclasses:

An input tab that allows the user to specify basis sets.

Nested Classes [hide private]

Inherited from InputTabBase: MODEL_CLASS, PROXY_CLASS, VIEW_CLASS, __metaclass__

Inherited from PyQt5.QtWidgets.QWidget: RenderFlag, RenderFlags

Inherited from PyQt5.QtGui.QPaintDevice: PaintDeviceMetric

Instance Methods [hide private]
 
setup(self)
Perform tab specific initialization.
 
_checkNewBasis(self)
When the user enters a new default basis set, check to see if it's acceptable.
dict
getDefaultKeywords(self)
The mmjag default basis set is "", which would cause a warning, so we set the default basis.
 
loadSettings(self, jag_input)
Restore tab settings from mmjag keywords.
 
_loadBasis(self, jag_input)
Load the default basis from the mmjag keywords
str
getBasis(self, mixed_name='Mixed')
Get the currently selected basis.
dict
_getKeywordsForStruc(self, cur_struc)
Get mmjag keywords for the specified structure
str or NoneType
validate(self)
Make sure that the tab settings will allow a job to be run successfully.
str or NoneType
getCommonBasis(self)
If all structures use the same basis set, return the basis set name.
bool
chargedStrucsPresent(self)
Determine if the user has specified any molecular charges
Basis or str
getBasisForEid(self, eid, per_atom_name)
Get the basis set for the specified entry id.

Inherited from base_tab.ProvidesBasisMixin: basis_changed

Inherited from InputTabBase: getMmJagKeywords, getNumStructures, getStructureTitleForJobname, getStructures, projectUpdated, reset, strucSourceChanged, useFromComboChanged, usingSelected, workspaceChanged

Inherited from base_tab.ProvidesStructuresMixin: structureChanged

Inherited from base_tab.BaseTab: __init__, activate, deactivate, error, loadPerAtomSettings, 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 HELP_TOPIC = 'JAGUAR_INPUT_TAB'
The help topic for the tab
tuple UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.i...
A tuple of ui modules defining the tab widgets.

Inherited from InputTabBase: NAME, SYMM_ITEMS

Inherited from base_tab.ProvidesStructuresMixin: MULTIPLE_STRUC_JOB_TITLE

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)

_checkNewBasis(self)

 

When the user enters a new default basis set, check to see if it's acceptable. If it is, update self._acceptable_basis and emit basis_changed.

getDefaultKeywords(self)

 

The mmjag default basis set is "", which would cause a warning, so we set the default basis.

Returns: dict
A keyword dictionary with the default basis set
Overrides: base_tab.BaseTab.getDefaultKeywords

loadSettings(self, jag_input)

 

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)

_loadBasis(self, jag_input)

 

Load the default basis from the mmjag keywords

Parameters:

getBasis(self, mixed_name='Mixed')

 

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 - The name to return if more than one basis set is specified
Returns: str
The currently selected basis
Overrides: base_tab.ProvidesBasisMixin.getBasis
(inherited documentation)

_getKeywordsForStruc(self, cur_struc)

 

Get mmjag keywords for the specified structure

Parameters:
  • cur_struc - Data about the current structure
Returns: dict
A dictionary of Jaguar keywords
Overrides: InputTabBase._getKeywordsForStruc
(inherited documentation)

validate(self)

 

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns: str or NoneType
If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.
Overrides: base_tab.BaseTab.validate
(inherited documentation)

getCommonBasis(self)

 

If all structures use the same basis set, return the basis set name. Otherwise, return None.

Returns: str or NoneType
The basis set name or None

chargedStrucsPresent(self)

 

Determine if the user has specified any molecular charges

Returns: bool
True if the user has specified a molecular charge for any molecule. False otherwise.

getBasisForEid(self, eid, per_atom_name)

 

Get the basis set for the specified entry id. If there are per-atom basis sets specified for the structure, the per_atom_name will be returned.

Parameters:
  • eid (str) - The entry id
  • per_atom_name (str) - The name to return if per-atom basis sets are specified
Returns: Basis or str
The basis set name, or per_atom_name if per-atom basis sets are specified

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.input_top_ui' from '/s\
cr/buildbot/savedbuilds/2017-2/NB/build-142/internal/lib/python2.7/sit\
e-packages/schrodinger/application/jaguar/gui/ui/input_top_ui.pyc'>,
 <module 'schrodinger.application.jaguar.gui.ui.input_std_bottom_ui' f\
rom '/scr/buildbot/savedbuilds/2017-2/NB/build-142/internal/lib/python\
2.7/site-packages/schrodinger/application/jaguar/gui/ui/input_std_bott\
om_ui.pyc'>)