oxiphysics_gpu/kernels/md_force/
bondforcekernel_traits.rs

1//! # BondForceKernel - Trait Implementations
2//!
3//! This module contains trait implementations for `BondForceKernel`.
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::BondForceKernel;
13
14impl ComputeKernel for BondForceKernel {
15    fn name(&self) -> &str {
16        "BondForceKernel"
17    }
18    fn execute(&self, inputs: &[&[f64]], outputs: &mut [Vec<f64>], work_size: usize) {
19        if inputs.len() < 2 || outputs.len() < 2 {
20            return;
21        }
22        let pos = inputs[0];
23        let bond_data = inputs[1];
24        let n = work_size;
25        let num_bonds = bond_data.len() / 4;
26        let mut forces = vec![0.0f64; n * 3];
27        let mut energies = vec![0.0f64; num_bonds];
28        for b in 0..num_bonds {
29            let i = bond_data[b * 4] as usize;
30            let j = bond_data[b * 4 + 1] as usize;
31            let k_spring = bond_data[b * 4 + 2];
32            let r0 = bond_data[b * 4 + 3];
33            if i >= n || j >= n {
34                continue;
35            }
36            let dx = pos[j * 3] - pos[i * 3];
37            let dy = pos[j * 3 + 1] - pos[i * 3 + 1];
38            let dz = pos[j * 3 + 2] - pos[i * 3 + 2];
39            let r = (dx * dx + dy * dy + dz * dz).sqrt();
40            if r < 1e-30 {
41                continue;
42            }
43            let delta = r - r0;
44            energies[b] = 0.5 * k_spring * delta * delta;
45            let mag = k_spring * delta / r;
46            forces[i * 3] += mag * dx;
47            forces[i * 3 + 1] += mag * dy;
48            forces[i * 3 + 2] += mag * dz;
49            forces[j * 3] -= mag * dx;
50            forces[j * 3 + 1] -= mag * dy;
51            forces[j * 3 + 2] -= mag * dz;
52        }
53        outputs[0] = forces;
54        outputs[1] = energies;
55    }
56}
oxiphysics_gpu/kernels/md_force/bondforcekernel_traits.rs

oxiphysics_gpu/kernels/md_force/
bondforcekernel_traits.rs
