18 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 |
#471 in Science
2,077 downloads per month
Used in 2 crates
(via chemfiles)
3.5MB
19K
SLoC
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.