schrodinger.trajectory.trajectory_gui_dir.interaction_plots module

Plot Manager for interaction plots (e.g. H-Bonds, Pi-Pi Stacking)

class schrodinger.trajectory.trajectory_gui_dir.interaction_plots.InteractionsPlotManager(panel, mode, use_visible_atoms: bool, include_empty_datasets: bool)

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.TrajectoryAnalysisPlotManager

Class responsible for setting up and running an interactions plot task.

__init__(panel, mode, use_visible_atoms: bool, include_empty_datasets: bool)

Parameters

• panel (QtWidget.QWidget) – Parent panel

• mode (AnalysisMode) – Analysis mode

• use_visible_atoms – Whether to only show interactions between visible atoms.

• include_empty_datasets – Whether to include datasets with no interaction counts for any frame in the plot.

configureTask(task, analysis_mode, ws_st)

Configure the analysis task analyze Workspace interactions of given type.

Parameters

• task (tasks.AbstractTask) – Task to configure

• analysis_mode (traj_plot_models.AnalysisMode) – Interactions analysis mode for this task

• ws_st (structure.Structure) – Workspace structure containing the system.

Returns

Configured analysis task

Return type

traj_plot_model.TrajectoryAnalysisSubprocTask

getMaestroHBondKwargs()

Attempt to get parameters needed for hydrogen bond identification from Maestro. Return empty dict if not available.

getTitleAndTooltipForTask(task, *, prefix: str) → Tuple[str, str]

Get the title, and, optionally, a tooltip for the plot task :param task: A trajectory analysis task :param prefix: the interaction category to use as the first part of the title :return: the title text and tooltip (if any) to use for the plot

getInitialPlotTitleAndTooltip()

Derive the interaction plot title based on the settings stored in task.

See base method for documentation of return value.

formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

PANEL_CLASS = None

blockSignals(self, b: bool) → bool

chart()

childEvent(self, a0: QChildEvent)

children(self) → List[QObject]

connectNotify(self, signal: QMetaMethod)

createAndDisplayMeasurement

createCollapsiblePlotWidget()

createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)

deleteLater(self)

deletePlot

destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

disconnect(a0: QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, signal: QMetaMethod)

displayAsl

displayFrameAndAsl

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

event(self, a0: QEvent) → bool

eventFilter(self, a0: QObject, a1: QEvent) → bool

exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject

findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject

findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getPlotTitle()

getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getSettingsHash()

inherits(self, classname: str) → bool

installEventFilter(self, a0: QObject)

isRunning()

Return True if the plot is still generating data.

isSignalConnected(self, signal: QMetaMethod) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

killTimer(self, id: int)

loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) → QMetaObject

moveToThread(self, thread: QThread)

newDataAvailable

objectName(self) → str

objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onPlotClicked(value)

parent(self) → QObject

property(self, name: str) → Any

pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

receivers(self, signal: PYQT_SIGNAL) → int

removeEventFilter(self, a0: QObject)

saveImage()

Save a .png file of the plot

sender(self) → QObject

senderSignalIndex(self) → int

setObjectName(self, name: str)

setParent(self, a0: QObject)

setProperty(self, name: str, value: Any) → bool

setupView(fixed_height=250, multi_series=False)

showContextMenu(parent=None)

showWarning

signalsBlocked(self) → bool

start()

startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int

staticMetaObject = <PyQt6.QtCore.QMetaObject object>

thread(self) → QThread

timerEvent(self, a0: QTimerEvent)

tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str

class schrodinger.trajectory.trajectory_gui_dir.interaction_plots.MultiSeriesPlotManager(panel, use_visible_atoms: bool, include_empty_datasets: bool)

Bases: schrodinger.trajectory.trajectory_gui_dir.interaction_plots.InteractionsPlotManager

Plot manager that contains multiple interaction series, on a single plot. Raises RuntimeError if plot could not be created.

newDataAvailable

showWarning

__init__(panel, use_visible_atoms: bool, include_empty_datasets: bool)

Parameters

• panel (QtWidget.QWidget) – Parent panel

• mode (AnalysisMode) – Analysis mode

• use_visible_atoms – Whether to only show interactions between visible atoms.

• include_empty_datasets – Whether to include datasets with no interaction counts for any frame in the plot.

createBatchQueue()

Get a configured task queue for running a batch of tasks.

Returns

Configured task queue

Return type

queue.TaskQueue

start()

getSettingsHash()

Generates a key for use in the interactions map

Returns

key for interaction map

Return type

str, tuple(AnalysisMode), tuple(str)

createCollapsiblePlotWidget()

validateTaskQueue(task_queue)

Validate task queue for multi-interaction plot. On error, return error message text, otherwise return None.

getInitialPlotTitleAndTooltip()

For multi-series plots, title will be updated when all tasks complete via if multiple ASL sets are used.

getTasks()

Return all tasks that are managed by this plot manager.

isRunning()

Return True if the plot is still generating data.

formatPlotAxes()

Formats axes tick numbers and spacing depending on result data.

onPlotClicked(value)

There is no click handler for multi-series interactions plots.

PANEL_CLASS = None

blockSignals(self, b: bool) → bool

chart()

childEvent(self, a0: QChildEvent)

children(self) → List[QObject]

configureTask(task, analysis_mode, ws_st)

Configure the analysis task analyze Workspace interactions of given type.

Parameters

• task (tasks.AbstractTask) – Task to configure

• analysis_mode (traj_plot_models.AnalysisMode) – Interactions analysis mode for this task

• ws_st (structure.Structure) – Workspace structure containing the system.

Returns

Configured analysis task

Return type

traj_plot_model.TrajectoryAnalysisSubprocTask

connectNotify(self, signal: QMetaMethod)

createAndDisplayMeasurement

createPanel()

For advanced plots, creates an instance of a plot panel and returns it. For simple (panel-less) plots, returns None.

customEvent(self, a0: QEvent)

deleteLater(self)

deletePlot

destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

disconnect(a0: QMetaObject.Connection) → bool

disconnect(self) → None

disconnectNotify(self, signal: QMetaMethod)

displayAsl

displayFrameAndAsl

dumpObjectInfo(self)

dumpObjectTree(self)

dynamicPropertyNames(self) → List[QByteArray]

event(self, a0: QEvent) → bool

eventFilter(self, a0: QObject, a1: QEvent) → bool

exportToCSV(parent=None)

Export plot data to a CSV file

exportToExcel(parent=None)

Export data to an .xls file

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject

findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject

findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]

generateASL(aids)

Generates an ASL string selecting given atom IDs.

Parameters

aids (Union[int, list(int)]) – Single atom id OR list of atom ids

Returns

ASL which selects given atoms.

Return type

str

generateSettingsHash(settings_list)

Return a tuple that uniquely identifies this plot.

Parameters

settings_list (list) – List of settings that can uniquely identify the plot. In addition to these, the plot class name and trajectory path will be added.

Returns

Unique identifier for the plot.

Return type

tuple

getDataForExport()

Return a list of row data to export to CSV or Excel.

Returns

Data to be exported

Return type

list(list)

getExportData()

Most panels export the same data whether export was selected from the plot panel or the main panel. Override this method to export different type of data when exporting from the parent panel, via the “Export Results…” button.

getMaestroHBondKwargs()

Attempt to get parameters needed for hydrogen bond identification from Maestro. Return empty dict if not available.

getPlotTitle()

getPlotType()

Returns what type of plot this class uses; used for grouping export data. For TRAJECTORY grouping, each plot’s data is added as a column in the same Excel sheet.

getTitleAndTooltipForTask(task, *, prefix: str) → Tuple[str, str]

Get the title, and, optionally, a tooltip for the plot task :param task: A trajectory analysis task :param prefix: the interaction category to use as the first part of the title :return: the title text and tooltip (if any) to use for the plot

inherits(self, classname: str) → bool

installEventFilter(self, a0: QObject)

isSignalConnected(self, signal: QMetaMethod) → bool

isWidgetType(self) → bool

isWindowType(self) → bool

killTimer(self, id: int)

loadFromTask(task)

Load in results from the given task.

Parameters

task (tasks.AbstractTask) – Task to get result data from.

metaObject(self) → QMetaObject

moveToThread(self, thread: QThread)

objectName(self) → str

objectNameChanged

objectNameChanged(self, objectName: str) [signal]

parent(self) → QObject

property(self, name: str) → Any

pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

receivers(self, signal: PYQT_SIGNAL) → int

removeEventFilter(self, a0: QObject)

saveImage()

Save a .png file of the plot

sender(self) → QObject

senderSignalIndex(self) → int

setObjectName(self, name: str)

setParent(self, a0: QObject)

setProperty(self, name: str, value: Any) → bool

setupView(fixed_height=250, multi_series=False)

showContextMenu(parent=None)

signalsBlocked(self) → bool

startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int

staticMetaObject = <PyQt6.QtCore.QMetaObject object>

thread(self) → QThread

timerEvent(self, a0: QTimerEvent)

tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str