scine_chemoton.gears¶

Classes

`Gear`()	The base class for all Gears.
`HasName`()
`HoldsCollections`()

class scine_chemoton.gears.Gear[source]¶

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[source]¶

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

initialize_collections(manager)¶

Return type:: None

property name: str¶

static possible_attributes()¶

Return type:: List[str]

stop()[source]¶

Return type:: None

property stop_at_next_break_point: bool¶

unset_collections()¶

Return type:: None

class scine_chemoton.gears.HasName[source]¶

property name: str¶

class scine_chemoton.gears.HoldsCollections[source]¶

initialize_collections(manager)[source]¶

Return type:: None

static possible_attributes()[source]¶

Return type:: List[str]

unset_collections()[source]¶

Return type:: None

Modules

`scine_chemoton.gears.compound`
`scine_chemoton.gears.conformers`
`scine_chemoton.gears.elementary_steps`
`scine_chemoton.gears.kinetic_modeling`
`scine_chemoton.gears.kinetics`
`scine_chemoton.gears.network_refinement`
`scine_chemoton.gears.pathfinder`
`scine_chemoton.gears.reaction`
`scine_chemoton.gears.rerun_calculations`
`scine_chemoton.gears.scheduler`
`scine_chemoton.gears.single_point`
`scine_chemoton.gears.thermo`