Package schrodinger :: Package application :: Package matsci :: Module guibase :: Class MultiDesmondJobApp

Class MultiDesmondJobApp

                                                       object --+                    
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ui.qt.appframework2.maestro_callback.AbstractMaestroCallbackMixin --+                
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            ui.qt.appframework2.maestro_callback.MaestroCallbackMixin --+            
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                                                           object --+   |            
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                              ui.qt.appframework2.markers.MarkerMixin --+            
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                                                       object --+       |            
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                       ui.qt.appframework2.settings.SettingsMixin --+   |            
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                      ui.qt.appframework2.settings.SettingsPanelMixin --+            
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                                       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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                            ui.qt.appframework2.baseapp.BasePanel --+   |            
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                                                       object --+   |   |            
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                   ui.qt.appframework2.validation.ValidationMixin --+   |            
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                           ui.qt.appframework2.baseapp.ValidatedPanel --+            
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                                              ui.qt.appframework2.af2.App --+        
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                                               ui.qt.appframework2.af2.JobApp --+    
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                                                                      MultiJobApp --+
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                                                                                   MultiDesmondJobApp

Class with functionality for setting up, validating and running multiple Desmond jobs.

Nested Classes

[hide private]

Inherited from PyQt5.QtWidgets.QWidget: RenderFlag, RenderFlags

Inherited from PyQt5.QtGui.QPaintDevice: PaintDeviceMetric

Instance Methods

[hide private]

setup(self)

setDefaults(self)

cms.Cms

getModel(self, index)
Return the model system at the specified index.

int

getJobCount(self)
Return the number of jobs that the user would like to run.

(schrodinger.structure.Structure, string) or (None, None)

getStructFromPtEntry(self)
Get the first included entry in the Workspace if that entry is one of the chosen entries, or the first selected entry if no included entry is chosen.

validateModelLoaded(self)
At runtime we check the user's input selection and attempt to load the input, ensuring that all specified inputs are valid models.

Inherited from MultiJobApp: launchFromJobSpec, multiJobStart, showLaunchStatus, validateJobCount

Inherited from MultiJobApp (private): _preLaunchValidate, _startOrWrite

Inherited from ui.qt.appframework2.af2.JobApp: __init__, cleanup, cleanupWriteCmd, closeEvent, cmdListToCmd, configDialogSettings, createBottomBar, createJobDir, generateStatus, getCmdListArgValue, getConfigDialog, getJobSpec, jobDir, jobname, jobnameData, jobnameDataChanged, lastJobCompleted, launchJobCmd, launchLauncher, launchScript, launcherToCmdList, layOut, makeLauncher, registerJob, runMaestro, sanitizeJobnameText, setConfigDialogSettings, setJobname, setPanelOptions, setupJobCmd, showSTUDialog, syncConfigDialog, updateJobname, updateStatusBar, writeJobCmd

Inherited from ui.qt.appframework2.af2.JobApp (private): _addCmdParam, _addJaguarOptions, _formJaguarCPUFlags, _getSHFilename, _getSTUZIPFilename, _getStandardJobnames, _makeLocaleIndependent, _periodicJobCheck, _populateEmptyJobname, _settings, _start, _write, _writeSTU

Inherited from ui.qt.appframework2.af2.App: addMainTaskRunner, createInputSelector, currentTaskRunner, getWorkspaceStructure, processSettings, processTaskMessage, resetAllRunners, resizeEvent, setCurrentTask, setupTaskRunner, showEvent, showProgressBarForJob

Inherited from ui.qt.appframework2.af2.App (private): _applySettingsFromGroup, _close, _getSettingsForGroup, _help, _prestart, _prewrite, _read, _reset, _statusShrunk, _updateProgressBar

Inherited from ui.qt.appframework2.maestro_callback.AbstractMaestroCallbackMixin: buildCallbackDicts, ignoreMaestroCallbacks

Inherited from ui.qt.appframework2.maestro_callback.AbstractMaestroCallbackMixin (private): _addCallbacks, _closeEvent, _delayedCallbacks, _removeCallbacks, _showEvent

Inherited from ui.qt.appframework2.markers.MarkerMixin: addJaguarMarker, addMarker, addMarkerFromAsl, getAllJaguarMarkers, getAllMarkers, getJaguarMarker, hideAllJaguarMarkers, hideAllMarkers, hideEvent, removeAllJaguarMarkers, removeAllJaguarMarkersForEntry, removeAllMarkers, removeJaguarMarker, removeJaguarMarkerForAtoms, removeMarker, show, showAllJaguarMarkers, showAllMarkers

Inherited from ui.qt.appframework2.markers.MarkerMixin (private): _calcEntryAtomTotal, _canonicalizeAtomOrder, _clearInvalidatedJaguarMarkers, _createAtomAsl, _createJaguarMarker, _createMarker, _eidsFromHashable, _genMarkerHash, _hideAll, _setMarkerHash, _showAll, _updateMarkers

Inherited from ui.qt.appframework2.settings.SettingsPanelMixin: definePanelSettings, getPanelState, loadPanelState, setPanelState, writePanelState

Inherited from ui.qt.appframework2.settings.SettingsPanelMixin (private): _configurePanelSettings

Inherited from ui.qt.appframework2.settings.SettingsMixin: __getitem__, __setitem__, applyAliasedSettings, applySettings, getAliasedSettings, getAliasedValue, getObjValue, getPersistenceKey, getSettings, loadPersistentOptions, savePersistentOptions, setAlias, setAliasedValue, setAliases, setObjValue, setPersistent

Inherited from ui.qt.appframework2.baseapp.ValidatedPanel: reportValidation

Inherited from ui.qt.appframework2.baseapp.BasePanel: __str__, error, gui_closed, info, keyPressEvent, parent, question, restoreCursor, run, runCanvas, runMode, runStandalone, runSubpanel, setWaitCursor, startUp, warning

Inherited from ui.qt.appframework2.baseapp.BasePanel (private): _dockPrefChanged, _layOutDockWidget

Inherited from PyQt5.QtWidgets.QWidget: acceptDrops, accessibleDescription, accessibleName, actionEvent, actions, activateWindow, addAction, addActions, adjustSize, autoFillBackground, backgroundRole, baseSize, changeEvent, childAt, childrenRect, childrenRegion, clearFocus, clearMask, close, 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, initPainter, inputMethodEvent, inputMethodHints, inputMethodQuery, insertAction, insertActions, isActiveWindow, isAncestorOf, isEnabled, isEnabledTo, isFullScreen, isHidden, isLeftToRight, isMaximized, isMinimized, isModal, isRightToLeft, isVisible, isVisibleTo, isWindow, isWindowModified, 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, 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, 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, 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 ui.qt.appframework2.validation.ValidationMixin: runValidation

Inherited from ui.qt.appframework2.validation.ValidationMixin (private): _validate, _validateChildren

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

Class Methods

[hide private]

Inherited from ui.qt.appframework2.af2.App: panel

Class Variables

[hide private]

Inherited from ui.qt.appframework2.af2.JobApp: NO_PROGRESS_BAR, PROGRESS_BAR_NO_TEXT, PROGRESS_BAR_WITH_TEXT

Inherited from ui.qt.appframework2.af2.App (private): _singleton

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 ui.qt.appframework2.markers.MarkerMixin: MARKER_ICONS

Inherited from ui.qt.appframework2.markers.MarkerMixin (private): _marked_eid_lengths, _markers, _multi_atom_markers

Properties

[hide private]

Inherited from ui.qt.appframework2.baseapp.BasePanel: title

Inherited from object: __class__

Method Details

[hide private]

setup(self)

Overrides: ui.qt.appframework2.baseapp.BasePanel.setup

setDefaults(self)

Overrides: ui.qt.appframework2.baseapp.BasePanel.setDefaults

getModel(self, index)

Return the model system at the specified index.

Parameters:

index (int) - Index of the system to return

Returns: cms.Cms

Model system at the specified job index

getJobCount(self)

Return the number of jobs that the user would like to run.

Returns: int: Number of jobs to run
Overrides: MultiJobApp.getJobCount

getStructFromPtEntry(self)

Get the first included entry in the Workspace if that entry is one of the chosen entries, or the first selected entry if no included entry is chosen.

Returns: (schrodinger.structure.Structure, string) or (None, None): one structure from selected or included entries, the structure entry id

validateModelLoaded(self)

At runtime we check the user's input selection and attempt to load the input, ensuring that all specified inputs are valid models.

Decorators:

@af2.validator(-999)