"""Test compound object with 3D record."""

import warnings

import pytest

from pubchempy import Compound, PubChemPyDeprecationWarning


@pytest.fixture
def c3d():
    """Compound CID 1234, 3D."""
    return Compound.from_cid(1234, record_type="3d")


def test_properties_types(c3d):
    assert isinstance(c3d.volume_3d, float)
    assert isinstance(c3d.multipoles_3d, list)
    assert isinstance(c3d.conformer_rmsd_3d, float)
    assert isinstance(c3d.effective_rotor_count_3d, int)
    assert isinstance(c3d.pharmacophore_features_3d, list)
    assert isinstance(c3d.mmff94_partial_charges_3d, list)
    assert isinstance(c3d.mmff94_energy_3d, float)
    assert isinstance(c3d.conformer_id_3d, str)
    assert isinstance(c3d.shape_selfoverlap_3d, float)
    assert isinstance(c3d.feature_selfoverlap_3d, float)
    assert isinstance(c3d.shape_fingerprint_3d, list)
    assert isinstance(c3d.volume_3d, float)


def test_coordinate_type(c3d):
    assert c3d.coordinate_type == "3d"


def test_atoms(c3d):
    assert len(c3d.atoms) == 75
    assert {a.element for a in c3d.atoms} == {"C", "H", "O", "N"}
    assert set(c3d.elements) == {"C", "H", "O", "N"}


def test_atoms_deprecated(c3d):
    with warnings.catch_warnings(record=True) as w:
        assert {a["element"] for a in c3d.atoms} == {"C", "H", "O", "N"}
        assert len(w) == 1
        assert w[0].category == PubChemPyDeprecationWarning
        expected_message = (
            "__getitem__ is deprecated: Dictionary style access to Atom attributes is "
            "deprecated"
        )
        assert str(w[0].message) == expected_message


def test_coordinates(c3d):
    for a in c3d.atoms:
        assert isinstance(a.x, (float, int))
        assert isinstance(a.y, (float, int))
        assert isinstance(a.z, (float, int))


def test_coordinates_deprecated(c3d):
    with warnings.catch_warnings(record=True) as w:
        assert isinstance(c3d.atoms[0]["x"], (float, int))
        assert isinstance(c3d.atoms[0]["y"], (float, int))
        assert isinstance(c3d.atoms[0]["z"], (float, int))
        assert len(w) == 3
        assert w[0].category == PubChemPyDeprecationWarning
        expected_message = (
            "__getitem__ is deprecated: Dictionary style access to Atom attributes is "
            "deprecated"
        )
        assert str(w[0].message) == expected_message