https://github.com/tianyishi2001/dihedral

Dihedral angle calculations
https://github.com/tianyishi2001/dihedral

Last synced: about 1 month ago
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Dihedral angle calculations

• Host: GitHub
• URL: https://github.com/tianyishi2001/dihedral
• Owner: TianyiShi2001
• License: mit
• Created: 2020-10-15T18:18:58.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2020-10-16T20:15:57.000Z (about 4 years ago)
• Last Synced: 2024-09-14T11:24:19.985Z (2 months ago)
• Language: Rust
• Size: 6.84 KB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# dihedral

[![crates.io](https://img.shields.io/crates/d/dihedral.svg)](https://crates.io/crates/dihedral)

[![crates.io](https://img.shields.io/crates/v/dihedral.svg)](https://crates.io/crates/dihedral)

[![crates.io](https://img.shields.io/crates/l/dihedral.svg)](https://crates.io/crates/dihedral)

[![docs.rs](https://docs.rs/dihedral/badge.svg)](https://docs.rs/dihedral)

This crate provides functions for working with dihedral angles. Currently, there are two functions:

- `dihedral` calculates the dihedral angle in the range -π to π in accordance with biochemistry textbooks (see also: https://en.wikipedia.org/wiki/Dihedral_angle#In_stereochemistry)

- `dihedral_unsigned` ignores the direction of rotation and outputs the angle within the range 0 to π. This function is faster than the above signed version.

An example is available in the `examples` directory, which can be run with:

```

cargo run --example atom2angle

```