v0.1.0

🚀 Features

1. Comprehensive Force Field Support

   • Extensive Coverage: Provides atomic partial charges for Proteins (29 residues), Nucleic Acids (DNA/RNA), Water (5 models), and Ions (66 types).
   • Multi-Scheme Compatibility: Supports major force fields including AMBER (ff99SB, ff14SB, ff19SB, ff03) and CHARMM (C22, C27, C36, C36m).
   • Terminal Awareness: Correctly handles N-/C-terminal protein residues (including protonation states) and 5'/3'-terminal nucleic acids.

2. High-Performance Architecture

   • O(1) Lookups: Utilizes Perfect Hash Functions (PHF) for constant-time charge retrieval, eliminating runtime hash map overhead.
   • Zero Allocation: Designed for stack-only usage with no dynamic memory allocation, ideal for high-throughput simulations.
   • Compile-Time Generation: All data is baked into the binary from CSV sources at compile time, ensuring zero startup cost and maximum optimization.

3. Portability & Usability

   • no_std Support: Fully compatible with bare-metal, embedded, and WebAssembly (WASM) environments.
   • Type-Safe API: Leverages Rust's strong type system with enums for Schemes and Positions to prevent invalid queries at compile time.
   • Zero Dependencies: Requires no runtime dependencies (other than the lightweight phf crate), keeping the dependency tree minimal.

New Contributors

• @TKanX Lead Developer

Full Changelog: https://github.com/TKanX/ffcharge/commits/v0.1.0