class matlantis_features.features.md.ase_md_system.ASEMDState(system_state: Dict[str, Any], integrator_state: Dict[str, Any])#

Bases: object

Serializable MD simulation’s state class.

Methods

__init__(system_state, integrator_state)

Create the MD state object.

from_file(file_name)

Create the MD state object from file.

restore_to(system, integrator)

Restore the state data stored in this object to the specified system and integrator.
__init__(system_state: Dict[str, Any], integrator_state: Dict[str, Any])#

Create the MD state object.

Parameters

  • system_state (MDStateDict) – System’s state object.

  • integrator_state (MDStateDict) – Integrator’s state object.

static from_file(file_name: str) → ASEMDState#

Create the MD state object from file.

Parameters

file_name (str) – Path name of the checkpoint file to load.

Returns

Created the MD state object.

Return type

ASEMDState

restore_to(system: ASEMDSystem, integrator: MDIntegratorBase) → None#

Restore the state data stored in this object to the specified system and integrator.

Parameters