Gears

Interface

class scine_chemoton.gears.Gear

The base class for all Gears.

A Gear in Chemoton is a continuous loop that alters, analyzes or interacts in any other way with a reaction network stored in a SCINE Database. Each Gear has to be attached to an Engine(scine_chemoton.engine.Engine) and will then help in driving the exploration of chemical reaction networks forward.

Extending the features of Chemoton can be done by adding new Gears or altering existing ones.

class Options

cycle_time: int

int

The minimum number of seconds between two cycles of the Gear. Cycles are finished independently of this option, hence if a cycle takes longer than the cycle_time will effectively lead to longer cycle times and not cause multiple cycles of the same Gear.

model: Model

db.Model

The model the Gear is working with.

unset_collections()

Duplicate name to HoldCollections method to be triggered in pickling process, so infinite _parent loops are avoided.

Return type:

None

__call__(credentials, loop_count, single=False)

Starts the main loop of the Gear, then acting on the database referenced by the given credentials.

Parameters:

credentialsdb.Credentials (Scine::Database::Credentials)

The credentials to a database storing a reaction network.

loop_countc_int

A shared memory integer that allows to communicate the number of loops across processes.

singlebool

If true, runs only a single iteration of the actual loop. Default: false, meaning endless repetition of the loop.

initialize_collections(manager)

Return type:

None

property name: str

static possible_attributes()

Return type:

List[str]

stop()

Return type:

None

property stop_at_next_break_point: bool

unset_collections()

Return type:

None

Implementations

scine_chemoton.gears