mdadash.backend.kernel.core

Kernel core where MDAnalysis code runs

Functions

init_n_universes(data)

Initialize n universes in UniverseManager

Classes

CommHandler()	Comm Handler
UniverseManager()	Universe Manager

class mdadash.backend.kernel.core.CommHandler

Bases: object

Comm Handler

This class is responsible for handling all the communication to and from this kernel. This is the class that interfaces with the KernelManager on the server side.

register_handler(msg_type: str, handler_func: callable) → None

Register a handler function for a message type

Parameters:

• msg_type (str) – A message type to identify the handler

• handler_func (callable) – The handler function to invoke when a message with this message type is received

send(msg: dict) → None

Send a message (response) back on the comm

Parameters:

msg (dict) – A generic message dictionary

class mdadash.backend.kernel.core.UniverseManager

Bases: object

Universe Manager

This class is responsible for managing all MDAnalysis universes. It has handlers to interact with the MD simulation. These handlers are invoked by comm messages sent from the server.

This also provides an iterable and indexable access to the individual universes.

connect_to_simulations(universe_configs: list[dict]) → None

Connect to MD simulations

Parameters:

universe_configs (list[dict]) – A list of configurations for universe(s) creation. Each dict has universe related config like topology, trajectory, imdclient params, user-defined kwargs etc

disconnect_from_simulations(_data: dict) → None

Disconnect from MD simulations

init_n_universes(n: int) → None

Initialize array for n universes

Parameters:

n (int) – Number of universes to initialize

pause_simulations(_data: dict) → None

Pause MD simulations

resume_simulations(_data: dict) → None

Resume MD simulations

mdadash.backend.kernel.core.init_n_universes(data: dict) → None

Initialize n universes in UniverseManager