import os

import pytest

import oddt

from oddt.utils import check_molecule, chunker, compose_iter

test_data_dir = os.path.dirname(os.path.abspath(__file__))

# common file names

dude_data_dir = os.path.join(test_data_dir, 'data', 'dude', 'xiap')

xiap_crystal_ligand = os.path.join(dude_data_dir, 'crystal_ligand.sdf')

xiap_protein = os.path.join(dude_data_dir, 'receptor_rdkit.pdb')

def test_check_molecule():

    with pytest.raises(ValueError, match='Molecule object'):

        check_molecule([])

    ligand = next(oddt.toolkit.readfile('sdf', xiap_crystal_ligand))

    check_molecule(ligand)

    # force protein

    protein = next(oddt.toolkit.readfile('pdb', xiap_protein))

    with pytest.raises(ValueError, match='marked as a protein'):

        check_molecule(protein, force_protein=True)

    protein.protein = True

    check_molecule(protein, force_protein=True)

    # force coordinates

    mol = oddt.toolkit.readstring('smi', 'c1ccccc1')

    with pytest.raises(ValueError, match='3D coordinates'):

        check_molecule(mol, force_coords=True)

    mol.make3D()

    check_molecule(mol, force_coords=True)

    # with pytest.raises(ValueError, match='positional'):

    #     check_molecule(mol, True)

    mol = oddt.toolkit.readstring('sdf', '''mol_title

 handmade

  0  0  0  0  0  0  0  0  0  0999 V2000

M  END

                          ''')

    with pytest.raises(ValueError, match='has zero atoms'):

        check_molecule(mol, non_zero_atoms=True)

def test_func_composition():

    def double(x):

        return [i * 2 for i in x]

    def inc(x):

        return [i + 1 for i in x]

    assert compose_iter([1], funcs=[double, inc]) == [3]

    assert compose_iter([3], funcs=[double, inc]) == [7]

    assert compose_iter([10], funcs=[double, inc]) == [21]

def test_chunks():

    chunks = chunker('ABCDEFG', 2)

    assert list(chunks), [['A', 'B'], ['C', 'D'], ['E', 'F'] == ['G']]