api
A module containing different API functions for reading and writing restart files.
Summary
Functions:
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,
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: