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
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.

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

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

showWarning

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__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.