Trajectory classes¶

class baggianalysis.core.BaseTrajectory(self: baggianalysis.core.BaseTrajectory, arg0: baggianalysis.core.BaseParser) → None ¶

Bases: pybind11_builtins.pybind11_object

Add a filter to the list of filters that will be applied to each frame (system) that compose the trajectory.

The order according to which filters are added to the trajectory is important, since they are applied to systems in a “first-in first-out” fashion.

initialise_from_filelist(self: baggianalysis.core.BaseTrajectory, filelist: List[str]) → None ¶

Initialise the trajectory out of a list of filenames.

Parameters: filelist (List(str)) – The list of filenames that will be used to initialise the trajectory.

initialise_from_folder(self: baggianalysis.core.BaseTrajectory, folder: str, pattern: str, natural_sorting: bool = True) → None ¶

Initialise the trajectory by loading up frames stored in files contained in a folder according to a pattern.

Parameters

folder (str) – The folder containing the files to be parsed
pattern (str) – A glob pattern used to select the files to be loaded. Examples are confs* or conf?0000.dat.
natural_sorting (bool) – Sort the files alphabetically while, at the same time, attempting to handle multi-digit numbers.

initialise_from_trajectory_file(self: baggianalysis.core.BaseTrajectory, trajectory_file: str) → None ¶

Initialise the trajectory from a single file, which should contain all the frames, one after the other.

Parameters: trajectory_file (str) – The name of the file containing the trajectory.

Return the next frame (system), or None if we reached the end of the trajectory.

Returns: Either the next system or None if there are no more available frames.
Return type: System

reset(self: baggianalysis.core.BaseTrajectory) → None ¶: Reset the trajectory so that a call to next_frame() will return the first frame of the trajectory.

class baggianalysis.core.FullTrajectory(self: baggianalysis.core.FullTrajectory, arg0: baggianalysis.core.BaseParser) → None ¶

class baggianalysis.core.LazyTrajectory(self: baggianalysis.core.LazyTrajectory, arg0: baggianalysis.core.BaseParser) → None ¶: Bases: baggianalysis.core.BaseTrajectory