- class matlantis_features.features.md.ase_md_system.ASEMDState(system_state: Dict[str, Any], integrator_state: Dict[str, Any])#
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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])#
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Create the MD state object.
- Parameters
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system_state (MDStateDict) – System’s state object.
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integrator_state (MDStateDict) – Integrator’s state object.
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- static from_file(file_name: str) ASEMDState #
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Create the MD state object from file.
- Parameters
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file_name (str) – Path name of the checkpoint file to load.
- Returns
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Created the MD state object.
- Return type
- restore_to(system: ASEMDSystem, integrator: MDIntegratorBase) None #
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Restore the state data stored in this object to the specified system and integrator.
- Parameters
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system (ASEMDSystem) – Target system object.
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integrator (MDIntegratorBase) – Target integrator object.
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Resource Library
matlantis_features.features.md.ase_md_system.ASEMDState