scine_chemoton.gears.conformers.brute_force

Classes

BruteForceConformers()

This Gear generates all possible conformers as a guess based on the centroid of each Compound.

class scine_chemoton.gears.conformers.brute_force.BruteForceConformers

This Gear generates all possible conformers as a guess based on the centroid of each Compound. The guesses are then optimized. Deduplication of optimized Structures happens when sorting them into compounds.

Notes

Checks if any existing Compound does not have conformer guesses generated. Conformer guesses are supposed to be the only ‘minimum_guess’ structures assigned to compounds as they are the only ones where the correct graph assignment should be possible. If no conformer guesses are present they are generated and the associated geometry optimizations are scheduled.

Attributes:

optionsBruteForceConformers.Options

The options for the BruteForceConformers Gear.

class Options

The options for the BruteForceConformers Gear.

conformer_job: Job

db.Job (Scine::Database::Calculation::Job)

The Job used for the generation of new conformer guesses. The default is: the ‘conformers’ order on a single core.

conformer_settings: ValueCollection

utils.ValueCollection

Additional settings passed to the conformer generation calculations. Empty by default.

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.

minimization_job: Job

db.Job (Scine::Database::Calculation::Job)

The Job used to optimize the geometries of the generated conformer guesses. The default is: the ‘scine_geometry_optimization’ order on a single core.

minimization_settings: ValueCollection

utils.ValueCollection

Additional settings passed to the geometry optimization calculations. Empty by default.

model: Model

db.Model

The model the Gear is working with.

temperature

float

Temperature for Boltzmann evaluations

unset_collections()

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

Return type:

None

clear_cache()

initialize_collections(manager)

Return type:

None

property name: str

options: Options

static possible_attributes()

Return type:

List[str]

stop()

Return type:

None

property stop_at_next_break_point: bool

unset_collections()

Return type:

None

valid_compounds()

Return type:

List[ID]