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)
10
11#[allow(unused_imports)]
12use super::functions::*;
13use crate::compute::ComputeKernel;
14
15use super::types::PairEnergyAccumulateKernel;
16
17impl ComputeKernel for PairEnergyAccumulateKernel {
18    fn name(&self) -> &str {
19        "PairEnergyAccumulateKernel"
20    }
21    fn execute(&self, inputs: &[&[f64]], outputs: &mut [Vec<f64>], work_size: usize) {
22        if inputs.len() < 3 || outputs.len() < 2 {
23            return;
24        }
25        let pos = inputs[0];
26        let pairs = inputs[1];
27        let epsilon = inputs[2][0];
28        let sigma = inputs[2][1];
29        let cutoff = inputs[2][2];
30        let n = work_size;
31        let cutoff2 = cutoff * cutoff;
32        let mut per_particle_energy = vec![0.0f64; n];
33        let num_pairs = pairs.len() / 2;
34        for p in 0..num_pairs {
35            let i = pairs[p * 2] as usize;
36            let j = pairs[p * 2 + 1] as usize;
37            if i >= n || j >= n {
38                continue;
39            }
40            let dx = pos[i * 3] - pos[j * 3];
41            let dy = pos[i * 3 + 1] - pos[j * 3 + 1];
42            let dz = pos[i * 3 + 2] - pos[j * 3 + 2];
43            let r2 = dx * dx + dy * dy + dz * dz;
44            if r2 >= cutoff2 || r2 < 1e-30 {
45                continue;
46            }
47            let r2_inv = 1.0 / r2;
48            let sr2 = sigma * sigma * r2_inv;
49            let sr6 = sr2 * sr2 * sr2;
50            let sr12 = sr6 * sr6;
51            let energy = 4.0 * epsilon * (sr12 - sr6);
52            per_particle_energy[i] += energy * 0.5;
53            per_particle_energy[j] += energy * 0.5;
54        }
55        let total: f64 = per_particle_energy.iter().sum();
56        outputs[0] = per_particle_energy;
57        outputs[1] = vec![total];
58    }
59}
oxiphysics_gpu/kernels/md_force/pairenergyaccumulatekernel_traits.rs

oxiphysics_gpu/kernels/md_force/
pairenergyaccumulatekernel_traits.rs
