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)
10
11#[allow(unused_imports)]
12use super::functions::*;
13use crate::compute::ComputeKernel;
14
15use super::types::BondForceKernel;
16
17impl ComputeKernel for BondForceKernel {
18    fn name(&self) -> &str {
19        "BondForceKernel"
20    }
21    fn execute(&self, inputs: &[&[f64]], outputs: &mut [Vec<f64>], work_size: usize) {
22        if inputs.len() < 2 || outputs.len() < 2 {
23            return;
24        }
25        let pos = inputs[0];
26        let bond_data = inputs[1];
27        let n = work_size;
28        let num_bonds = bond_data.len() / 4;
29        let mut forces = vec![0.0f64; n * 3];
30        let mut energies = vec![0.0f64; num_bonds];
31        for b in 0..num_bonds {
32            let i = bond_data[b * 4] as usize;
33            let j = bond_data[b * 4 + 1] as usize;
34            let k_spring = bond_data[b * 4 + 2];
35            let r0 = bond_data[b * 4 + 3];
36            if i >= n || j >= n {
37                continue;
38            }
39            let dx = pos[j * 3] - pos[i * 3];
40            let dy = pos[j * 3 + 1] - pos[i * 3 + 1];
41            let dz = pos[j * 3 + 2] - pos[i * 3 + 2];
42            let r = (dx * dx + dy * dy + dz * dz).sqrt();
43            if r < 1e-30 {
44                continue;
45            }
46            let delta = r - r0;
47            energies[b] = 0.5 * k_spring * delta * delta;
48            let mag = k_spring * delta / r;
49            forces[i * 3] += mag * dx;
50            forces[i * 3 + 1] += mag * dy;
51            forces[i * 3 + 2] += mag * dz;
52            forces[j * 3] -= mag * dx;
53            forces[j * 3 + 1] -= mag * dy;
54            forces[j * 3 + 2] -= mag * dz;
55        }
56        outputs[0] = forces;
57        outputs[1] = energies;
58    }
59}
oxiphysics_gpu/kernels/md_force/bondforcekernel_traits.rs

oxiphysics_gpu/kernels/md_force/
bondforcekernel_traits.rs
