Crate dreid_kernel 

DREID-Kernel

A high-performance, no-std Rust library providing pure mathematical primitives and stateless energy kernels for the DREIDING force field.

Features

• ⚡ Bare Metal Ready: Strict #![no_std] support. Zero heap allocations. Use this in embedded devices, OS kernels, or WASM environments.
• 📐 Stateless Design: Pure mathematical functions. You provide the state (coordinates/parameters), we return the forces. No object lifecycle management.
• 🔬 DREIDING Compliant: Implements the exact functional forms defined in Mayo et al. (1990), including specific hydrogen bonding and inversion terms.
• 🛡️ Type Safe: Uses Rust’s trait system to enforce compile-time correctness for potential parameters and inputs.

Kernel Traits

This library provides four kernel trait families:

Trait	Body	Input	Output
PairKernel	2-body	$r^2$	$(E, D)$ where $D = -\frac{1}{r}\frac{dE}{dr}$
AngleKernel	3-body	$\cos\theta$	$(E, \Gamma)$ where $\Gamma = \frac{dE}{d(\cos\theta)}$
TorsionKernel	4-body	$(\cos\phi, \sin\phi)$	$(E, T)$ where $T = \frac{dE}{d\phi}$
HybridKernel	Mixed	$(r^2, \cos\theta)$	$(E, D_{rad}, D_{ang})$

Available Potentials

Non-Bonded Interactions (potentials::nonbonded)

Category	Kernel	Description
Van der Waals	LennardJones	Classic 12-6 potential
Van der Waals	Buckingham	Exponential-6 potential
Van der Waals	SplinedBuckingham	$C^2$ continuous Exp-6
Electrostatics	Coulomb	Standard $1/r$ potential
H-Bond	HydrogenBond	12-10 with angular term

Bonded Interactions (potentials::bonded)

Category	Kernel	Description
Stretch	Harmonic	Harmonic spring
Stretch	Morse	Anharmonic with dissociation
Angle	CosineHarmonic	Harmonic in $\cos\theta$
Angle	ThetaHarmonic	Harmonic in $\theta$
Torsion	Torsion	Periodic cosine series
Inversion	PlanarInversion	Planar constraint
Inversion	UmbrellaInversion	Umbrella constraint

Quick Start

Van der Waals Interaction

use dreid_kernel::{potentials::nonbonded::LennardJones, PairKernel};

// Parameters: (D0, R0^2) - well depth and equilibrium distance squared
let params = (0.1, 16.0);

// Squared distance between atoms
let r_sq = 14.44;

// Compute energy
let energy = LennardJones::energy(r_sq, params);

// Compute force prefactor: D = -(1/r) * dE/dr
let diff = LennardJones::diff(r_sq, params);

// Compute both (optimized, shares intermediate calculations)
let result = LennardJones::compute(r_sq, params);

Torsion Angle

use dreid_kernel::{potentials::bonded::Torsion, TorsionKernel};

// Parameters: (V_half, n, cos(n*phi0), sin(n*phi0))
// V_half = V/2 where V is barrier height
let params = (2.5, 3, 1.0, 0.0); // V=5 kcal/mol, n=3, phase=0

// Dihedral angle as (cos(phi), sin(phi))
let cos_phi = 0.5;
let sin_phi = 0.866025;

let energy = Torsion::energy(cos_phi, sin_phi, params);

Architecture

The force calculation follows a two-layer design:

1. Kernel Layer (this crate): Computes scalar energy and derivative factors.
2. Geometry Layer (your code): Applies F += -Factor * GeometricVector.

This separation allows the kernel to be completely geometry-agnostic, enabling use in periodic boundary conditions, minimization, or MD without modification.

Performance

Benchmarked on Intel Core i7-13620H (Single Threaded):

Kernel	Combined Time	Throughput
Cosine Harmonic	0.70 ns	~1.4 Billion ops/sec
Lennard-Jones	1.19 ns	~840 Million ops/sec
Torsion (n=3)	2.55 ns	~390 Million ops/sec

See BENCHMARKS.md for complete data.

Made with ❤️ for the scientific computing community

Modules

potentials

Molecular mechanics potential energy functions.

Structs

EnergyDiff

Standard output for most potentials (2-body, 3-body, 4-body).

HybridEnergyDiff

Specialized output for Hybrid potentials (e.g., Hydrogen Bonds).

Traits

AngleKernel

Trait for bending potentials (Angle) and inversion potentials (Improper).

HybridKernel

Trait for potentials dependent on both distance and angle (e.g., H-Bonds).

PairKernel

Trait for 2-body potentials (Bond Stretch, Van der Waals, Coulomb).

Real

Abstract trait for floating-point operations required by force field kernels.

TorsionKernel

Trait for torsional potentials (Dihedrals).