Chemfiles is a multi-language library written in modern C++ for reading and writing from and to molecular trajectory files. These files are created by your favorite theoretical chemistry program, and contains information about atomic or residues names and positions. Some format also have additional information, such as velocities, forces, energy, …
This crate expose the C API of chemfiles to Rust, and make all the functionalities accessible. For more information on the C++ library, please see its documentation. Specifically, the following pages are worth reading:
An analog to a mutable reference to an atom (
An analog to a reference to an atom (
Error type for Chemfiles.
An iterator over the properties in an atom/frame/residue
An analog to a reference to a residue (
An analog to a reference to a topology (
An analog to a mutable reference to an unit cell (
An analog to a reference to an unit cell (
Possible bond order associated with bonds
Available unit cell shapes.
Possible causes of error in chemfiles
Read configuration data from the file at
Get the list of formats known by chemfiles, as well as all associated metadata.
Get the version of the chemfiles library.