Julia interface to chemfiles

This is the documentation for the Julia interface to the chemfiles library.

The Julia interface to chemfiles wraps around the C interface providing a Julian API. All the functionalities are in the Chemfiles module, which can be imported by the using Chemfiles expression. The Chemfiles module is built around the main types of chemfiles: Trajectory, Frame, UnitCell, Topology, Residue, Chemfiles.Atom, and Selection.

Note that chemfiles integrates with the AtomsBase ecosystem via appropriate conversion routines. See AtomsBase integration for more details.

Warning

All indexing in chemfiles is 0-based! That means that the first atom in a frame have the index 0, not 1. This is because no translation is made from the underlying C library.

This may change in future release to use 1-based indexing, which is more familiar to Julia developers.

Installation

You will need to use a recent version of Julia (Julia >= 1.0), and then you can install the Chemfiles package by running the following at Julia prompt:

pkg> add Chemfiles

# You may also want to run the test suite with
pkg> test Chemfiles

User documentation

This section contains example of how to use Chemfiles.jl, and the complete interface reference for all the types and functions in chemfiles.