chemfiles.rs

Rust binding for the chemfiles library.

Documentation

Usage

Add this to your Cargo.toml file:

toml [dependencies] chemfiles = "0.9"

And then use chemfiles in your project:

rust extern crate chemfiles;

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

```rust 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].