Callbacks¶

MolWallHitInfo¶

Data structure passed to a callback function registered through Model.register_mol_wall_hit_callback.

Example: 1300_wall_hit_callback/model.py

Attributes:¶

molecule_id: int¶

Id of molecule that hit the wall.

geometry_object: GeometryObject¶

Object that was hit.

wall_index: int¶

Index of the wall belonging to the geometry_object.

time: float¶

Time of the hit.

pos3d: Vec3¶

Position of the hit.

time_before_hit: float¶

The time when the molecule started to diffuse towards the hit wall.

It is either the start of the molecule’s diffusion or

when the molecule reflected from another wall.

pos3d_before_hit: Vec3¶

Position of the molecule at time_before_hit.

ReactionInfo¶

Data structure passed to a reaction callback registered with Model.register_reaction_callback.

Example: 1800_vol_rxn_callback/model.py

Attributes:¶

type: ReactionType¶

Specifies whether the reaction is unimolecular or bimolecular and

also provides information on reactant types.

reactant_ids: List[int]¶

IDs of the reacting molecules, contains 1 ID for a unimolecular or a molecule+surface class reaction,

2 IDs for a bimolecular reaction.

For a bimolecular reaction, the first ID is always the molecule that diffused and the second one

is the molecule that was hit.

IDs can be used to obtain the location of the molecules. The position of the first molecule obtained through

model.get_molecule() is the position of the diffusing molecule before the collision.

All the reactants are removed after return from this callback, unless they are kept by the reaction such as A in A + B -> A + C.

product_ids: List[int]¶

IDs of reaction product molecules. They already exist in the simulated system together with reactants; however reactants

will be removed after return from this callback.

reaction_rule: ReactionRule¶

Reaction rule of the reaction that occured.

time: float¶

Time of the reaction.

pos3d: Vec3¶

Specifies where reaction occurred in the 3d space, the specific meaning depends on the reaction type:

- unimolecular reaction - position of the reacting molecule,

- volume-volume or surface-surface reaction - position of the first reactant,

- volume-surface reaction - position where the volume molecule hit the wall with the surface molecule.

geometry_object: GeometryObject¶

The object on whose surface where the reaction occurred.

Set only for surface reactions or reactions with surface classes.

- default argument value in constructor: None

wall_index: int¶

Set only for surface reactions or reactions with surface classes.

Index of wall belonging to the geometry_object where the reaction occured,

i.e. wall where a volume molecule hit the surface molecule or

wall where the diffusing surface reactant reacted.

- default argument value in constructor: -1

pos2d: Vec2¶

Set only for surface reactions or reactions with surface classes.

Specifies where reaction occurred in the 2d UV coordinates defined by the wall where the reaction occured,

the rspecific meaning depends on the reaction type:

- unimolecular reaction - position of the reacting molecule,

- volume-surface and surface-surface reaction - position of the second reactant.

- default argument value in constructor: None