chemfiles.rs

Rust binding for the chemfiles library. The documentation is available here.

Usage

Add this to your Cargo.toml file:

[dependencies]
chemfiles = "0.4.0"

And then use chemfiles in your project:

extern crate chemfiles;

Here is a simple usage example. Please see the examples folder for more examples.

extern crate chemfiles;
use chemfiles::{Trajectory, Frame};

fn main() {
    let mut trajectory = Trajectory::new("filename.xyz").unwrap();
    let mut frame = Frame::new(0).unwrap();

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

    println!("There are {} atoms in the frame", frame.natoms().unwrap())

    let positions = frame.positions().unwrap();

    // 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.