schrodinger.tasks.maptasks module

class schrodinger.tasks.maptasks.MapTaskMixin

Bases: object

A mixin for tasks that process a list of input items and produce a list of output items of a defined type.

Input that is static for all input items is defined in the Settings class.

To use, subclasses must define the following: - InputItem: The type of the input items. - OutputItem: The type of the output items. - combineFunction: A function that takes the settings, processes the input items, and sets the task.output.output_items (or otherwise save the output, for example to a file or a database).

In keeping with standard tasks API, input items may be set in task.input (either via input_items or input_file). However, the input items may also be set via an input generator. If an input generator is set, it will be used instead of input_items or input_file. The input generator should yield InputItem objects. This allows for more complex input sources, such as reading from a database or an API, or generating input items on the fly.

Similarly, the output items are appended to task.output.output_items by default. However, an output handler may be set to handle the output items in a custom way. The output handler should take a single OutputItem object. This allows for more complex output handling, such as writing to a database or an API, or processing the output items in a custom way.

InputItem = NotImplemented

OutputItem = NotImplemented

class Settings(*args, _param_type=<object object>, **kwargs)

Bases: CompoundParam

initializeValue()

setInputGenerator(generator)

Set an input generator for the task. This generator should yield InputItem objects. If set, this generator will be used instead of input_items or input_file.

setOutputHandler(func)

Set an output handler for the task. This function should take a single OutputItem object. If set, this function will be called for each output item instead of appending the output items to output.output_items.

combineFunction(settings)

The combineFunction is responsible for getting inputs via _generateInputItems, processing them in conjunction with the settings, and calling _handleOutputItem for each output item.

This method should be implemented by subclasses.

mainFunction()

checkForOneInputSource()

class schrodinger.tasks.maptasks.MapTask(*args, _param_type=<object object>, **kwargs)

Bases: MapTaskMixin, ComboJobTask

A task that processes a sequence of input items through a map function and produces a sequence of output items.

To use, subclasses must define the InputItem and OutputItem types, and implement the mapFunction method.

combineFunction(settings)

The combineFunction is responsible for getting inputs via _generateInputItems, processing them in conjunction with the settings, and calling _handleOutputItem for each output item.

This method should be implemented by subclasses.

mapFunction(item, settings)

Implement in subclasses to process a single item of type InputItem and yield any number of output items of type OutputItem.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: Settings

Variables:

• input_items – A list of input items.

• input_file – A file containing input items.

input_file: TaskFile

A parameter of the class.

input_fileChanged

A pyqtSignal emitted by instances of the class.

input_fileReplaced

A pyqtSignal emitted by instances of the class.

input_items: list[NotImplemented]

A parameter of the class.

input_itemsChanged

A pyqtSignal emitted by instances of the class.

input_itemsReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: CompoundParam

output_items: list[NotImplemented]

A parameter of the class.

output_itemsChanged

A pyqtSignal emitted by instances of the class.

output_itemsReplaced

A pyqtSignal emitted by instances of the class.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.