// [[file:../elastic.note::021b3094][021b3094]]
use gchemol::prelude::*;
use gchemol::Molecule;
use gut::prelude::*;
use std::collections::{HashMap, HashSet};

use criterion::{black_box, criterion_group, criterion_main, Criterion};

use gosh_elastic::*;

type Array3 = [f64; 3];
type Positions = Vec<Array3>;

fn init() -> Result<(Positions, Positions)> {
    let f = "./tests/files/opt-traj-large.xyz";
    let mols = gchemol::io::read(f)?.collect_vec();
    let positions1 = mols[0].positions().collect_vec();
    let positions2 = mols[1].positions().collect_vec();

    Ok((positions1, positions2))
}

fn trajectory(positions1: &[Array3], positions2: &[Array3]) {
    direct::compute_elastic_energy_and_force_distance_space(positions1, positions2);
    // elastic::compute_elastic_energy_and_force_distance_space(positions1, positions2);
}

fn criterion_benchmark(c: &mut Criterion) {
    let (positions1, positions2) = init().unwrap();
    c.bench_function("trajectory", |b| {
        b.iter(|| black_box(trajectory(&positions1, &positions2)))
    });
}

criterion_group!(benches, criterion_benchmark);
criterion_main!(benches);
// 021b3094 ends here