pygromos.simulations.hpc_queuing.job_scheduling.workers.analysis_workers package

Submodules

pygromos.simulations.hpc_queuing.job_scheduling.workers.analysis_workers.simulation_analysis module

pygromos.simulations.hpc_queuing.job_scheduling.workers.analysis_workers.simulation_analysis.do(in_simulation_dir: str, out_analysis_dir: str, sim_prefix: str, n_processes: int = 1, control_dict: Optional[dict] = None, verbose: bool = True)[source]

This function is a analysis framework structure, that starts an analysis folder containing a data folder with all concatenated files, from which analysis can be started.

Parameters

  • in_simulation_dir (str) – input simulation directory (with succesfully finished simulations)

  • out_analysis_dir (str) – output directory

  • sim_prefix (str) – prefix of the simulation == name of simulation

  • n_processes (int, optional) – WARNING: parallelization is currently not implemented!, by default 1

  • control_dict (dict, optional) – control structure, steering the executions, by default None

  • verbose (bool, optional) – bla bla, by default True

pygromos.simulations.hpc_queuing.job_scheduling.workers.analysis_workers.simulation_analysis.gather_simulation_step_file_paths(in_folder: str, filePrefix: str = '', fileSuffixes: Union[str, List[str]] = ['.tre', '.tre.tar.gz'], verbose: bool = False, finalNumberingSort=False) → Dict[int, List[str]][source]

gather_replica_file_paths

Finds all trajectory paths in a simulation folder.

Parameters

  • in_folder (str) – folder, containing the files

  • replicas (int) – Number of replicas

  • filePrefix (str, optional) – str prefix the desired files

  • fileSuffixes (str, optional) – str suffix of the desired files

  • verbose (bool) – toggle verbosity

pygromos.simulations.hpc_queuing.job_scheduling.workers.analysis_workers.simulation_analysis.project_concatenation(in_folder: str, out_folder: str, in_prefix: str, control_dict: Dict[str, bool], verbose: bool = False) → str[source]

concatenation of the simulation data.

Parameters

  • in_folder (str) – folder containing the simulation results

  • out_folder (str) – folder that should contain the concatenated out files

  • in_prefix (str) – prefix of the simulation files.

  • control_dict (Dict[str, bool]) – control of what should be executed

  • verbose (bool, optional) – baeeeeh baeeeeh, by default False

Returns

resulting cnf path.

Return type

str

Module contents