"""Tests for LAMMPS dump files."""

import numpy as np
import pytest

from ase.io.formats import ioformats, match_magic

# some of the possible bound parameters
bounds_parameters = [
    ('pp pp pp', (True, True, True)),
    ('ss mm ff', (False, False, False)),
    ('fs sm mf', (False, False, False)),
    ('sf ms ff', (False, False, False)),
    ('pp ms ff', (True, False, False)),
    ('ff pp ff', (False, True, False)),
    ('ff mm pp', (False, False, True)),
    ('pp ff pp', (True, False, True)),
]

ref_positions = np.array([[0.5, 0.6, 0.7], [0.6, 0.1, 1.9], [0.45, 0.32, 0.67]])


@pytest.fixture()
def fmt():
    return ioformats['lammps-dump-text']


@pytest.fixture()
def lammpsdump():
    def factory(
        bounds='pp pp pp',
        position_cols='x y z',
        have_id=False,
        have_type=True,
        have_property_atom=False,
    ):
        _id = 'id' if have_id else 'unk1'
        _type = 'type' if have_type else 'unk2'
        _i_property = 'i_property' if have_property_atom else 'unk3'
        _i2_property = 'i2_property[1]' if have_property_atom else 'unk4'
        _d_property = 'd_property' if have_property_atom else 'unk5'
        _d2_property = 'd2_property[1]' if have_property_atom else 'unk6'

        buf = f"""\
        ITEM: TIMESTEP
        0
        ITEM: NUMBER OF ATOMS
        3
        ITEM: BOX BOUNDS {bounds}
        0.0e+00 4e+00
        0.0e+00 5.0e+00
        0.0e+00 2.0e+01
        ITEM: ATOMS element {_id} {_type} {position_cols}\
        {_i_property} {_i2_property} {_d_property} {_d2_property}
        C  1 1 0.5 0.6 0.7 1 2 1.0 2.0
        C  3 1 0.6 0.1 1.9 3 4 3.0 4.0
        Si 2 2 0.45 0.32 0.67 5 6 5.0 6.0
        """

        return buf

    return factory


@pytest.fixture()
def lammpsdump_single_atom():
    def factory(
        bounds='pp pp pp',
        position_cols='x y z',
        have_id=False,
        have_type=True,
        have_charge=True,
    ):
        _id = 'id' if have_id else 'unk1'
        _type = 'type' if have_type else 'unk2'
        _charge = 'q' if have_charge else 'unk3'

        buf = f"""\
        ITEM: TIMESTEP
        0
        ITEM: NUMBER OF ATOMS
        1
        ITEM: BOX BOUNDS {bounds}
        0.0e+00 4e+00
        0.0e+00 5.0e+00
        0.0e+00 2.0e+01
        ITEM: ATOMS element {_id} {_type} {_charge} {position_cols}
        C  1 1 1.0 0.5 0.6 0.7
        """

        return buf

    return factory


@pytest.fixture()
def lammpsdump_no_element():
    def factory(
        bounds='pp pp pp',
        position_cols='x y z',
        have_id=True,
        have_type=True,
        have_mass=True,
    ):
        _id = 'id' if have_id else 'unk1'
        _type = 'type' if have_type else 'unk2'
        _mass = 'mass' if have_mass else 'unk3'

        buf = f"""\
        ITEM: TIMESTEP
        100
        ITEM: NUMBER OF ATOMS
        1
        ITEM: BOX BOUNDS {bounds}
        0.0e+00 4e+00
        0.0e+00 5.0e+00
        0.0e+00 2.0e+01
        ITEM: ATOMS {_id} {_type} {_mass} {position_cols}
        1 1 12 0.5 0.6 0.7
        """
        return buf

    return factory


BUF_GENERAL_TRICLINIC_BOX = r"""
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
-1.0000000000000007e+00 2.0000000000000004e+00 3.0000000000000009e+00 0.0000000000000000e+00
9.9999999999999833e-01 -2.0000000000000009e+00 3.0000000000000009e+00 0.0000000000000000e+00
1.0000000000000004e+00 2.0000000000000000e+00 -3.0000000000000004e+00 0.0000000000000000e+00
ITEM: ATOMS id type x y z
1 1 0 0 0
"""  # noqa


def lammpsdump_headers():
    actual_magic = 'ITEM: TIMESTEP'
    yield actual_magic
    yield f'anything\n{actual_magic}\nanything'


@pytest.mark.parametrize('header', lammpsdump_headers())
def test_recognize_lammpsdump(header):
    fmt_name = 'lammps-dump-text'
    fmt = match_magic(header.encode('ascii'))
    assert fmt.name == fmt_name


def test_lammpsdump_order(fmt, lammpsdump):
    # reordering of atoms by the `id` column
    ref_order = np.array([1, 3, 2])
    atoms = fmt.parse_atoms(lammpsdump(have_id=True))
    assert atoms.cell.orthorhombic
    assert pytest.approx(atoms.cell.lengths()) == [4.0, 5.0, 20.0]
    assert pytest.approx(atoms.positions) == ref_positions[ref_order - 1]


def test_lammpsdump_element(fmt, lammpsdump):
    # Test lammpsdump with elements column given
    atoms = fmt.parse_atoms(lammpsdump())
    assert np.all(atoms.get_atomic_numbers() == np.array([6, 6, 14]))


def test_lammpsdump_custom_property(fmt, lammpsdump):
    # Test lammpsdump with custom property column given
    atoms = fmt.parse_atoms(lammpsdump(have_property_atom=True))
    assert np.all(atoms.arrays['i_property'].flatten() == np.array([1, 3, 5]))
    assert np.all(
        atoms.arrays['i2_property[1]'].flatten() == np.array([2, 4, 6])
    )
    assert np.all(
        atoms.arrays['d_property'].flatten() == np.array([1.0, 3.0, 5.0])
    )
    assert np.all(
        atoms.arrays['d2_property[1]'].flatten() == np.array([2.0, 4.0, 6.0])
    )


def test_lammpsdump_single_atom(fmt, lammpsdump_single_atom):
    # Test lammpsdump with a single atom
    atoms = fmt.parse_atoms(lammpsdump_single_atom())
    assert np.all(atoms.get_atomic_numbers() == np.array([6]))
    assert pytest.approx(atoms.get_initial_charges()) == np.array([1.0])


def test_lammpsdump_no_element(fmt, lammpsdump_no_element):
    # Test lammpsdump with no element column
    atoms = fmt.parse_atoms(lammpsdump_no_element())
    assert atoms.info['timestep'] == 100
    assert np.all(atoms.get_chemical_symbols() == np.array(['C']))


def test_lammpsdump_no_element_no_type_no_mass(fmt, lammpsdump_no_element):
    # elements not given
    with pytest.raises(ValueError, match='Cannot determine atom types.*'):
        buf = lammpsdump_no_element(have_type=False, have_mass=False)
        _ = fmt.parse_atoms(buf)


def test_lammpsdump_no_positions(fmt, lammpsdump):
    # positions not given
    with pytest.raises(
        ValueError, match='No atomic positions found in LAMMPS output'
    ):
        _ = fmt.parse_atoms(lammpsdump(position_cols='unk_x unk_y unk_z'))


def test_general_triclinic_box(fmt) -> None:
    """Test if a general triclinic box can be parsed."""
    atoms = fmt.parse_atoms(BUF_GENERAL_TRICLINIC_BOX)
    np.testing.assert_allclose(atoms.cell, [[-1, 2, 3], [1, -2, 3], [1, 2, -3]])


@pytest.mark.parametrize(
    'cols,scaled',
    [
        ('xs ys zs', True),
        ('xsu ysu zsu', True),
        ('x y z', False),
        ('xu yu zu', False),
    ],
)
def test_lammpsdump_position_reading(fmt, lammpsdump, cols, scaled):
    # test all 4 kinds of definitions of positions

    atoms = fmt.parse_atoms(lammpsdump(position_cols=cols))
    assert atoms.cell.orthorhombic
    assert pytest.approx(atoms.cell.lengths()) == [4.0, 5.0, 20.0]

    if scaled:
        assert (
            pytest.approx(atoms.positions)
            == ref_positions * np.array([4, 5, 20]).T
        )
    else:
        assert pytest.approx(atoms.positions) == ref_positions


@pytest.mark.parametrize('bounds,expected', bounds_parameters)
def test_lammpsdump_bounds(fmt, lammpsdump, bounds, expected):
    # Test lammpsdump with all possible boundaries
    atoms = fmt.parse_atoms(lammpsdump(bounds=bounds))
    assert pytest.approx(atoms.cell.lengths()) == [4.0, 5.0, 20.0]
    assert np.all(atoms.get_pbc() == expected)
