21 releases

0.10.41 Feb 15, 2024
0.10.40 Aug 29, 2023
0.10.4 May 17, 2023
0.10.3 Aug 27, 2022
0.4.0 Oct 30, 2015

#19 in Science

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Used in molly

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C++ 18K SLoC // 0.1% comments Rust 3.5K SLoC // 0.0% comments Python 343 SLoC // 0.2% comments C 89 SLoC // 0.1% comments Shell 38 SLoC // 0.3% comments

chemfiles.rs

Test status codecov.io Documentation

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.

Dependencies