from __future__ import annotations

from macro_lactone_toolkit import (
    MacrolactoneFragmenter,
    mirror_macrolactone_position,
    mirror_macrolactone_positions,
    number_macrolactone,
)
from macro_lactone_toolkit.splicing.scaffold_prep import prepare_macrolactone_scaffold

from .helpers import build_macrolactone


def test_number_macrolactone_matches_fragmenter_numbering() -> None:
    built = build_macrolactone(16, {5: "methyl"})

    api_result = number_macrolactone(built.smiles, ring_size=16)
    fragmenter_result = MacrolactoneFragmenter(ring_size=16).number_molecule(built.smiles)

    assert api_result.position_to_atom == fragmenter_result.position_to_atom
    assert api_result.atom_to_position == fragmenter_result.atom_to_position


def test_mirror_macrolactone_position_for_ring16() -> None:
    assert mirror_macrolactone_position(6, 16) == 13
    assert mirror_macrolactone_position(7, 16) == 12
    assert mirror_macrolactone_position(15, 16) == 4
    assert mirror_macrolactone_position(16, 16) == 3


def test_mirror_macrolactone_positions_returns_stable_mapping() -> None:
    assert mirror_macrolactone_positions([6, 7, 15, 16], 16) == {
        6: 13,
        7: 12,
        15: 4,
        16: 3,
    }


def test_prepare_scaffold_keeps_requested_position_label() -> None:
    built = build_macrolactone(16, {5: "ethyl"})

    scaffold, dummy_map = prepare_macrolactone_scaffold(
        built.mol,
        positions=[5],
        ring_size=16,
    )

    numbering = number_macrolactone(built.mol, ring_size=16)
    assert 5 in dummy_map
    assert numbering.position_to_atom[5] == built.position_to_atom[5]
    assert numbering.position_to_atom[5] == scaffold.GetAtomWithIdx(dummy_map[5]).GetNeighbors()[0].GetIdx()