README.md

chemfiles.rs

Rust binding for the chemfiles library.

Documentation

Usage

Add this to your Cargo.toml file:

[dependencies]
chemfiles = "0.10"

Here is a simple usage example. See the examples folder for additional examples.

use chemfiles::{Trajectory, Frame};

fn main() {
    let mut trajectory = Trajectory::open("filename.xyz", 'r').unwrap();
    let mut frame = Frame::new();

    trajectory.read(&mut frame).unwrap();

    println!("There are {} atoms in the frame", frame.size());

    let positions = frame.positions();

    // Do awesome things with the positions here !
}

Bug reports, feature requests

Please report any bug you find and any feature you may want as a Github issue.