Trajectory

Trajectory(file[, mode, Handler])

A Trajectory is made of a series of Frames.

Frame(n_atom)

A frame records the positions and unit cell (and optionally velocities, charges, current step and current time) of the system at one specific time step.

Trajectory handler

Handlers for reading/writing different trajectory formats by Trajectory. They are not meant to be called directly. However, you can pass a handler class when initializing a Trajectory object.

TrjHandler()

Base class of trajectory handlers for various trajectory formats.

Dcd(file[, mode])

Read and write step, cell and positions from/to DCD file.

Gro(file[, mode])

Read and write cell, atomic positions and optionally velocities from/to GRO file.

LammpsTrj(trj_file[, mode])

Read step, cell and atomic positions (and charges if provided) from dump file of Lammps.

Xtc(file[, mode])

Read and write step, cell and positions from XTC file.

Xyz(file[, mode])

Read and write positions from XYZ file.

CombinedTrj(files[, mode])

Read several trajectory files at the same time.