api

A module containing different API functions for reading and writing restart files.

Summary

Functions:

read_restart_file

API function for reading a restart file.

Reference

read_restart_file(
filename: str,
moldescriptor_filename: str | None = None,
reference_residues: Residues | None = None,
md_engine_format: MDEngineFormat | str = MDEngineFormat.PQ,
) → AtomicSystem[source]

API function for reading a restart file.

Parameters:

  • filename (str) – The filename of the restart file.

  • moldescriptor_filename (str | None, optional) – The filename of the moldescriptor file that is read by the MoldescriptorReader to obtain the reference residues of the system, by default None

  • reference_residues (Residues | None, optional) – The reference residues of the system, in general these are obtained by the MoldescriptorReader - only used if moldescriptor_filename is None, by default None

  • md_engine_format (MDEngineFormat | str, optional) – The format of the restart file, by default MDEngineFormat.PQ

Returns:

The AtomicSystem object including the Topology with the molecular types.

Return type:

AtomicSystem