polymerist.mdtools.openmmtools.serialization.paths

For managing directories and files associated with OpenMM Simulations

Classes

SimulationPaths

Encapsulates Paths to various files associated with an OpenMM Simulation

Module Contents

class polymerist.mdtools.openmmtools.serialization.paths.SimulationPaths

Encapsulates Paths to various files associated with an OpenMM Simulation

parameters_path: pathlib.Path | None = None

paths_path: pathlib.Path | None = None

system_path: pathlib.Path | None = None

topology_path: pathlib.Path | None = None

state_path: pathlib.Path | None = None

checkpoint_path: pathlib.Path | None = None

trajectory_path: pathlib.Path | None = None

state_data_path: pathlib.Path | None = None

time_data_path: pathlib.Path | None = None

spatial_data_path: pathlib.Path | None = None

init_top_and_sys_paths(out_dir: pathlib.Path, prefix: str, record: bool = True) → tuple[pathlib.Path, pathlib.Path]

Initialize Topology and System output paths for a given directory

classmethod from_dir_and_parameters(out_dir: pathlib.Path, prefix: str, sim_params: polymerist.mdtools.openmmtools.parameters.SimulationParameters, touch: bool = True) → SimulationPaths

Create file directory and initialize simulationPaths object from a set of SimulationParameters