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2016-4 Schrodinger Python API
Package schrodinger :: Package application :: Package prime :: Package gui :: Module analyze_energy :: Class AnalyzeEnergyWidget
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Class AnalyzeEnergyWidget

       object --+                
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sip.simplewrapper --+            
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          sip.wrapper --+        
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     PyQt4.QtCore.QObject --+    
                            |    
           object --+       |    
                    |       |    
    sip.simplewrapper --+   |    
                        |   |    
 PyQt4.QtGui.QPaintDevice --+    
                            |    
          PyQt4.QtGui.QWidget --+
                                |
                               AnalyzeEnergyWidget
Nested Classes [hide private]

Inherited from PyQt4.QtGui.QWidget: RenderFlag, RenderFlags

Inherited from PyQt4.QtGui.QPaintDevice: PaintDeviceMetric

Instance Methods [hide private]
 
__init__(self, parent=None)
x.__init__(...) initializes x; see help(type(x)) for signature
 
setup(self)
 
reset(self)
bool
_checkProtPrep(self, struc)
Make sure that the protein contains hydrogens.
bool
_checkMembrane(self, struc)
Make sure that there is membrane data present if the user has specified the membrane environment.
bool
validateWorkspace(self)
Make sure that the workspace structure is acceptable input for energy analysis.
bool or str
_workspaceValidation(self)
Make sure that the workspace structure is acceptable input for energy analysis
 
runSingleStruc(self, struc)
Run energy analysis on the specified structure and load the result into the project table
dict
_getArgs(self)
Get the appropriate Prime arguments

Inherited from PyQt4.QtGui.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, cursor, customContextMenuRequested, destroy, devType, dragEnterEvent, dragLeaveEvent, dragMoveEvent, dropEvent, effectiveWinId, enabledChange, ensurePolished, enterEvent, event, 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, paintEvent, 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, sizeHint, 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]
  SOLVATION = OrderedDict([('VSGB', 'vsgb'), ('Vacuum', 'vac'), ...

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, parent=None)
(Constructor)

 

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__
(inherited documentation)

_checkProtPrep(self, struc)

 

Make sure that the protein contains hydrogens. If it doesn't, tell the user to run the Protein Preparation Wizard.

Parameters:
Returns: bool
True if the protein contains hydrogens. False otherwise.

_checkMembrane(self, struc)

 

Make sure that there is membrane data present if the user has specified the membrane environment.

Parameters:
Returns: bool
False if a membrane environment is selected but the structure does not contain membrane data. True otherwise.

validateWorkspace(self)

 

Make sure that the workspace structure is acceptable input for energy analysis. If it isn't, display an error dialog explaining why.

Returns: bool
True if the structure is acceptable. False otherwise.

_workspaceValidation(self)

 

Make sure that the workspace structure is acceptable input for energy analysis

Returns: bool or str
If the structure is acceptable, return True. If the structure is not acceptable, returns either:
  • An error message to display to the user
  • False if nothing needs to be displayed to the user

runSingleStruc(self, struc)

 

Run energy analysis on the specified structure and load the result into the project table

Parameters:

_getArgs(self)

 

Get the appropriate Prime arguments

Returns: dict
A dictionary of Prime arguments

Class Variable Details [hide private]

SOLVATION

Value:
OrderedDict([('VSGB', 'vsgb'), ('Vacuum', 'vac'), ('Chloroform', 'chlo\
roform')])

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2016-4 Schrodinger Python API
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