def _initialize_netcdf(self): """ Initialize the netCDF file for storage. """ # Open NetCDF file for writing ncfile = netcdf.Dataset(self.fn_storage, "w") # for netCDF4 # Store netcdf file handle. self.ncfile = ncfile # Set global attributes. setattr(ncfile, "title", "Multi-State-Transition-Interface-Sampling") setattr(ncfile, "application", "Host-Guest-System") setattr(ncfile, "program", "run.py") setattr(ncfile, "programVersion", __version__) setattr(ncfile, "Conventions", "Multi-State Transition Interface TPS") setattr(ncfile, "ConventionVersion", "0.1") # initialize arrays used for snapshots Snapshot._init_netcdf(self) # initialize arrays used for trajectories Trajectory._init_netcdf(self) # Force sync to disk to avoid data loss. ncfile.sync() return