oxiphysics_gpu/kernels/md_force/
pairenergyaccumulatekernel_traits.rs

1//! # PairEnergyAccumulateKernel - Trait Implementations
2//!
3//! This module contains trait implementations for `PairEnergyAccumulateKernel`.
4//!
5//! ## Implemented Traits
6//!
7//! - `ComputeKernel`
8//!
9//! 🤖 Generated with [SplitRS](https://github.com/cool-japan/splitrs)
10use crate::compute::ComputeKernel;
11
12use super::types::PairEnergyAccumulateKernel;
13
14impl ComputeKernel for PairEnergyAccumulateKernel {
15    fn name(&self) -> &str {
16        "PairEnergyAccumulateKernel"
17    }
18    fn execute(&self, inputs: &[&[f64]], outputs: &mut [Vec<f64>], work_size: usize) {
19        if inputs.len() < 3 || outputs.len() < 2 {
20            return;
21        }
22        let pos = inputs[0];
23        let pairs = inputs[1];
24        let epsilon = inputs[2][0];
25        let sigma = inputs[2][1];
26        let cutoff = inputs[2][2];
27        let n = work_size;
28        let cutoff2 = cutoff * cutoff;
29        let mut per_particle_energy = vec![0.0f64; n];
30        let num_pairs = pairs.len() / 2;
31        for p in 0..num_pairs {
32            let i = pairs[p * 2] as usize;
33            let j = pairs[p * 2 + 1] as usize;
34            if i >= n || j >= n {
35                continue;
36            }
37            let dx = pos[i * 3] - pos[j * 3];
38            let dy = pos[i * 3 + 1] - pos[j * 3 + 1];
39            let dz = pos[i * 3 + 2] - pos[j * 3 + 2];
40            let r2 = dx * dx + dy * dy + dz * dz;
41            if r2 >= cutoff2 || r2 < 1e-30 {
42                continue;
43            }
44            let r2_inv = 1.0 / r2;
45            let sr2 = sigma * sigma * r2_inv;
46            let sr6 = sr2 * sr2 * sr2;
47            let sr12 = sr6 * sr6;
48            let energy = 4.0 * epsilon * (sr12 - sr6);
49            per_particle_energy[i] += energy * 0.5;
50            per_particle_energy[j] += energy * 0.5;
51        }
52        let total: f64 = per_particle_energy.iter().sum();
53        outputs[0] = per_particle_energy;
54        outputs[1] = vec![total];
55    }
56}
oxiphysics_gpu/kernels/md_force/pairenergyaccumulatekernel_traits.rs

oxiphysics_gpu/kernels/md_force/
pairenergyaccumulatekernel_traits.rs
