From 042f0f82c6aa534eaebb5b3840162409957f0835 Mon Sep 17 00:00:00 2001
From: Daniel Bauer <danijoo@users.noreply.github.com>
Date: Thu, 16 Apr 2020 15:17:11 +0200
Subject: [PATCH] Create README.md

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 1 file changed, 70 insertions(+)
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+[![crates](https://img.shields.io/badge/crates.io-v0.1.0-orange.svg?longCache=true)](https://crates.io/crates/xdrfile)
+
+# xdrfile
+Read and write xdr trajectory files in .xtc and .trr file format
+
+This crate is mainly intended to be a wrapper around the GROMACS libxdrfile
+XTC library and provides basic functionality to read and write xtc and trr
+files with a safe api.
+
+## Examples
+### Basic usage
+```rust
+use xdrfile::*;
+use std::path::Path; 
+
+let mut path = Path::new("tests/1l2y.xtc");
+// get a handle to the file
+let mut trj = XTCTrajectory::open(path, FileMode::Read).unwrap();
+
+// find number of atoms in the file
+let num_atoms = trj.get_num_atoms().unwrap();
+
+// a frame object is used to get to read or write from a trajectory
+// without instantiating data arrays for every step
+let mut frame = Frame::with_capacity(num_atoms);
+
+// read the first frame of the trajectory
+let result = trj.read(&mut frame);
+match result {
+   Ok(_) => {
+       assert_eq!(frame.step, 1);
+       assert_eq!(frame.num_atoms, num_atoms);
+
+       let first_atom_coords = frame.coords[0];
+       assert_eq!(first_atom_coords, [-0.8901, 0.4127, -0.055499997]);
+   }
+   Err(msg) => {
+       panic!("Something went wrong: {}", msg);    
+   }
+}
+```
+
+### Frame iteration
+For convenience, the trajectory implementations provide "into_iter" to
+be turned into an iterator that yields Rc<Frame>. If a frame is not kept
+during iteration, the Iterator reuses it for better performance (and hence,
+Rc is required)
+
+```rust
+use xdrfile::*;
+use std::path::Path; 
+
+let mut path = Path::new("tests/1l2y.xtc");
+// get a handle to the file
+let trj = XTCTrajectory::open(path, FileMode::Read).unwrap();
+
+// iterate over all frames
+for (idx, frame) in trj.into_iter().filter_map(Result::ok).enumerate() {
+    println!("{}", frame.time);
+    assert_eq!(idx+1, frame.step as usize);
+}
+```
+
+## xdrfile
+Uses the lowlevel xdrfile c library version 1.1.4 with some minor fixes and additions copied from [mdtraj](https://github.com/mdtraj/mdtraj).
+
+
+
+## License
+Licensed under LGPL because this is what the underlying c library (xdrfile) uses