polymerist.mdtools.openmmtools.serialization.state

For handling serialization of OpenMM States

Attributes

LOGGER
StateLike
DEFAULT_STATE_PROPS

Functions

load_state_flexible(→ Optional[openmm.State])	Allows one to flexibly load an OpenMM state, either from a State object or file-like object
serialize_state_from_context(→ None)	For saving State data within an existing OpenMM Context to file
apply_state_to_context(→ None)	For applying saved State data to an existing OpenMM Context

Module Contents

polymerist.mdtools.openmmtools.serialization.state.LOGGER

polymerist.mdtools.openmmtools.serialization.state.StateLike

polymerist.mdtools.openmmtools.serialization.state.DEFAULT_STATE_PROPS: dict[str, bool]

polymerist.mdtools.openmmtools.serialization.state.load_state_flexible(state: StateLike | None = None) → openmm.State | None

Allows one to flexibly load an OpenMM state, either from a State object or file-like object

polymerist.mdtools.openmmtools.serialization.state.serialize_state_from_context(state_path: pathlib.Path, context: openmm.Context, state_params: dict[str, bool] = None) → None

For saving State data within an existing OpenMM Context to file

polymerist.mdtools.openmmtools.serialization.state.apply_state_to_context(context: openmm.Context, state: openmm.State) → None

For applying saved State data to an existing OpenMM Context