Package schrodinger :: Package application :: Package matsci :: Module chargegui :: Class NeighborTreatment
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Class NeighborTreatment

       object --+                        
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sip.simplewrapper --+                    
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          sip.wrapper --+                
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     PyQt4.QtCore.QObject --+            
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           object --+       |            
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    sip.simplewrapper --+   |            
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 PyQt4.QtGui.QPaintDevice --+            
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          PyQt4.QtGui.QWidget --+        
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               PyQt4.QtGui.QFrame --+    
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                ui.qt.swidgets.SFrame --+
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                                       NeighborTreatment

An SFrame that contains a set of widgets that allows the user to pick whether neighboring atoms will be dealt with as atoms, existing charges or on-the-fly ESP charges

Nested Classes [hide private]

Inherited from PyQt4.QtGui.QFrame: Shadow, Shape, StyleMask

Inherited from PyQt4.QtGui.QWidget: RenderFlag, RenderFlags

Inherited from PyQt4.QtGui.QPaintDevice: PaintDeviceMetric

Instance Methods [hide private]
 
__init__(self, quantum=False, label=None, basis_set='3-21G', layout_type='horizontal', **kwargs)
Create a NeighborTreatment instance
 
methodChanged(self)
React to changing the treatment method
 
reset(self)
Reset all the widgets
 
updateProperties(self, structs)
Update the available charge properties based on structs
True or (False, msg)
validate(self)
Validate that the widgets are in a proper state
str
getMethod(self)
Get the current treatment method
str or None
getBasis(self)
Get the currently selected basis set if the treatment method requires one
str or None
getQProp(self)
Get the currently selected charge property if applicable
list
getFlags(self, flag_names=None)
Get the command line flags generated by this set of widgets

Inherited from PyQt4.QtGui.QFrame: changeEvent, drawFrame, event, frameRect, frameShadow, frameShape, frameStyle, frameWidth, lineWidth, midLineWidth, paintEvent, setFrameRect, setFrameShadow, setFrameShape, setFrameStyle, setLineWidth, setMidLineWidth, sizeHint

Inherited from PyQt4.QtGui.QWidget: acceptDrops, accessibleDescription, accessibleName, actionEvent, actions, activateWindow, addAction, addActions, adjustSize, autoFillBackground, backgroundRole, baseSize, childAt, childrenRect, childrenRegion, clearFocus, clearMask, close, closeEvent, contentsMargins, contentsRect, contextMenuEvent, contextMenuPolicy, create, cursor, customContextMenuRequested, destroy, devType, dragEnterEvent, dragLeaveEvent, dragMoveEvent, dropEvent, effectiveWinId, enabledChange, ensurePolished, enterEvent, find, focusInEvent, focusNextChild, focusNextPrevChild, focusOutEvent, focusPolicy, focusPreviousChild, focusProxy, focusWidget, font, fontChange, fontInfo, fontMetrics, foregroundRole, frameGeometry, frameSize, geometry, getContentsMargins, grabGesture, grabKeyboard, grabMouse, grabShortcut, graphicsEffect, graphicsProxyWidget, handle, hasFocus, hasMouseTracking, height, heightForWidth, hide, hideEvent, inputContext, inputMethodEvent, inputMethodHints, inputMethodQuery, insertAction, insertActions, isActiveWindow, isAncestorOf, isEnabled, isEnabledTo, isEnabledToTLW, isFullScreen, isHidden, isLeftToRight, isMaximized, isMinimized, isModal, isRightToLeft, isTopLevel, isVisible, isVisibleTo, isWindow, isWindowModified, keyPressEvent, keyReleaseEvent, keyboardGrabber, languageChange, 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, nativeParentWidget, nextInFocusChain, normalGeometry, overrideWindowFlags, overrideWindowState, paintEngine, palette, paletteChange, parentWidget, pos, previousInFocusChain, raise_, rect, releaseKeyboard, releaseMouse, releaseShortcut, removeAction, render, repaint, resetInputContext, 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, setInputContext, setInputMethodHints, setLayout, setLayoutDirection, setLocale, setMask, setMaximumHeight, setMaximumSize, setMaximumWidth, setMinimumHeight, setMinimumSize, setMinimumWidth, setMouseTracking, setPalette, setParent, setShortcutAutoRepeat, setShortcutEnabled, setShown, setSizeIncrement, setSizePolicy, setStatusTip, setStyle, setStyleSheet, setTabOrder, setToolTip, setUpdatesEnabled, setVisible, setWhatsThis, setWindowFilePath, setWindowFlags, setWindowIcon, setWindowIconText, setWindowModality, setWindowModified, setWindowOpacity, setWindowRole, setWindowState, setWindowTitle, show, showEvent, showFullScreen, showMaximized, showMinimized, showNormal, size, sizeIncrement, sizePolicy, stackUnder, statusTip, style, styleSheet, tabletEvent, testAttribute, toolTip, topLevelWidget, underMouse, ungrabGesture, unsetCursor, unsetLayoutDirection, unsetLocale, update, updateGeometry, updateMicroFocus, updatesEnabled, visibleRegion, whatsThis, wheelEvent, width, winId, window, windowActivationChange, windowFilePath, windowFlags, windowIcon, windowIconText, windowModality, windowOpacity, windowRole, windowState, windowTitle, windowType, x, x11Info, x11PictureHandle, y

Inherited from PyQt4.QtCore.QObject: __getattr__, blockSignals, childEvent, children, connect, connectNotify, customEvent, deleteLater, destroyed, disconnect, disconnectNotify, dumpObjectInfo, dumpObjectTree, dynamicPropertyNames, emit, eventFilter, findChild, findChildren, inherits, installEventFilter, isWidgetType, killTimer, metaObject, moveToThread, objectName, parent, property, pyqtConfigure, receivers, removeEventFilter, sender, senderSignalIndex, setObjectName, setProperty, signalsBlocked, startTimer, thread, timerEvent, tr, trUtf8

Inherited from PyQt4.QtGui.QPaintDevice: colorCount, depth, heightMM, logicalDpiX, logicalDpiY, numColors, 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]

Inherited from PyQt4.QtGui.QFrame: Box, HLine, NoFrame, Panel, Plain, Raised, Shadow_Mask, Shape_Mask, StyledPanel, Sunken, VLine, WinPanel

Inherited from PyQt4.QtGui.QWidget: DrawChildren, DrawWindowBackground, IgnoreMask

Inherited from PyQt4.QtCore.QObject: staticMetaObject

Inherited from PyQt4.QtGui.QPaintDevice: PdmDepth, PdmDpiX, PdmDpiY, PdmHeight, PdmHeightMM, PdmNumColors, PdmPhysicalDpiX, PdmPhysicalDpiY, PdmWidth, PdmWidthMM

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self, quantum=False, label=None, basis_set='3-21G', layout_type='horizontal', **kwargs)
(Constructor)

 

Create a NeighborTreatment instance

Parameters:
  • quantum (bool) - Whether the option to treat the neighbors as atoms is to be offered
  • label (str) - The leading label on the line
  • basis_set (str) - The basis set to use by default for quantum and ESP treatments

    All other kwargs are passed to the SFrame __init__ method. In particular, pass in the layout keyword to place these widgets into a parent layout.

Overrides: object.__init__

updateProperties(self, structs)

 

Update the available charge properties based on structs

Parameters:
  • structs (list) - A list of structures to pull charge properties from

validate(self)

 

Validate that the widgets are in a proper state

Returns: True or (False, msg)
True if everything is OK or (False, msg) if something is wrong. msg will describe the issue. The return value is consistent with af2 validation methods

getMethod(self)

 

Get the current treatment method

Returns: str
The selected treatment method

getBasis(self)

 

Get the currently selected basis set if the treatment method requires one

Returns: str or None
A current basis set or None if the current treatment does not use a basis set

getQProp(self)

 

Get the currently selected charge property if applicable

Returns: str or None
The current charge property or None if the current treatment does not use a charge property (or none is available). The property will be in the x_prog_property_name format.

getFlags(self, flag_names=None)

 

Get the command line flags generated by this set of widgets

Parameters:
  • flag_names (dict) - Used to modify flag names to custom values. Keys are default flag names (BASIS_FLAG, USE_Q_FLAG module constants) and values are the new flag string to use.
Returns: list
A list of command line flags and values that capture the current state of these widgets.