Trajectory Tool

Module for preparing the trajectories.

class countoscope.trajectorytool.TrajectoryTool(trajectory_file: str, topology_file: str | None = None, system_size: array | None = None, dimension: int | None = None, symmetric_system: bool = False, *args, **kwargs)

Bases: object

Class for tools based on trajectories.

detect_system_dimension()

Attempt to guess the dimension from the trajectory.

In case the dimension was entered by the user, make sure its value is consistent.

detect_system_size()

From the box size, estimate the system lower and higher coordinate.

import_trajectory()

Import trajectory file using Chemfiles

prepare_trajectories()

read_information_trajectory()

Read basic information from trajectory