narupa.imd.imd_state module¶

Module providing methods for storing ParticleInteractions in a StateDictionary.

class narupa.imd.imd_state.ImdStateWrapper(state_dictionary: narupa.state.state_dictionary.StateDictionary, velocity_reset_available=False)¶

Bases: object

A wrapper around a StateDictionary that provides convenient methods for accessing and modifying ParticleInteractions.

Parameters:	state_dictionary – The state dictionary to wrap. velocity_reset_available – Whether the dynamics this service is being used in allows velocity reset.

active_interactions¶

The current dictionary of active interactions, keyed by interaction id.

Returns:	A copy of the dictionary of active interactions.

insert_interaction(interaction_id: str, interaction: narupa.imd.particle_interaction.ParticleInteraction)¶

remove_interaction(interaction_id: str)¶

velocity_reset_available¶

narupa.imd.imd_state.dict_to_interaction(dictionary: Dict[str, Any]) → narupa.imd.particle_interaction.ParticleInteraction¶

narupa.imd.imd_state.interaction_to_dict(interaction: narupa.imd.particle_interaction.ParticleInteraction) → Dict[str, Union[None, str, int, float, bool, Iterable[Union[None, str, int, float, bool, Iterable[Any], Mapping[str, Any]]], Mapping[str, Union[None, str, int, float, bool, Iterable[Any], Mapping[str, Any]]]]]¶