molframe-spatial 0.2.0

Deterministic spatial indices and neighbour search for molframe
Documentation 
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use super::*;

#[test]
fn automatic_decisions_are_reproducible_from_the_public_profile() {
    let profile = AutoBackendProfile {
        brute_force_pair_limit: 100,
        kd_target_minimum: 20,
        kd_query_ratio: 4,
    };

    assert_eq!(profile.resolve(10, 10), Ok(SpatialBackend::BruteForce));
    assert_eq!(profile.resolve(4, 40), Ok(SpatialBackend::KdTree));
    assert_eq!(profile.resolve(20, 20), Ok(SpatialBackend::CellList));
}

#[test]
fn invalid_profiles_name_the_field_that_prevents_a_plan() {
    let options = SpatialSearchOptions {
        automatic: AutoBackendProfile {
            kd_query_ratio: 0,
            ..AutoBackendProfile::BALANCED
        },
        ..SpatialSearchOptions::BALANCED
    };

    assert_eq!(
        options.plan(1, 1, 1.0),
        Err(SpatialError::InvalidOption(SpatialOption::KdQueryRatio))
    );
}

#[test]
fn a_neighbor_plan_exposes_its_derived_skin() {
    let options = SpatialSearchOptions {
        backend: SpatialBackend::NeighborList,
        neighbor_skin: NeighborSkinProfile {
            cutoff_ratio: 0.25,
            minimum: 0.75,
        },
        ..SpatialSearchOptions::BALANCED
    };

    let plan = match options.plan(100, 100, 4.0) {
        Ok(plan) => plan,
        Err(error) => panic!("plan failed: {error}"),
    };
    assert_eq!(plan.requested_backend, SpatialBackend::NeighborList);
    assert_eq!(plan.backend, SpatialBackend::NeighborList);
    assert_eq!(plan.neighbor_skin, Some(1.0));
}