# coding: utf-8
import os
import shutil
import unittest

from rdkit import Chem

from kcfconvoy import Compound

MOLBLOCK = (
    " \n"
    " \n"
    " \n"
    "  9  9  0  0  0  0  0  0  0  0999 V2000\n"
    "   28.0314  -18.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   26.8219  -19.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   29.2539  -19.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   28.0250  -17.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   26.8219  -20.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   29.2539  -20.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   29.2283  -16.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   28.0314  -21.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   28.0250  -22.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "  1  2  1  0     0  0\n"
    "  1  3  2  0     0  0\n"
    "  1  4  1  0     0  0\n"
    "  2  5  2  0     0  0\n"
    "  3  6  1  0     0  0\n"
    "  4  7  2  0     0  0\n"
    "  5  8  1  0     0  0\n"
    "  8  9  1  0     0  0\n"
    "  6  8  2  0     0  0\n"
    "M  END\n"
)
PATH = "./test.mol"


class TestCompound(unittest.TestCase):
    """
    kcfconvoyのCompoundのテスト
    """

    def setUp(self):
        shutil.rmtree("./knapsack", ignore_errors=True)
        shutil.rmtree("./kegg", ignore_errors=True)
        with open(PATH, "w") as f:
            f.write(MOLBLOCK)

    def test_input_from_kegg(self):
        """
        input_from_keggのテスト
        内部でinput_molfileを使用
        """
        cid = "C00002"
        expected = [(0, 1), (0, 2), (0, 3), (1, 4), (1, 5), (2, 6), (2, 7),
                    (3, 8), (4, 9), (4, 8), (5, 10), (6, 11), (7, 12), (7, 13),
                    (9, 14), (9, 15), (10, 14), (11, 16), (11, 12), (12, 17),
                    (16, 18), (18, 19), (19, 20), (19, 21), (19, 22), (20, 23),
                    (23, 24), (23, 25), (23, 26), (24, 27), (27, 28), (27, 29),
                    (27, 30)]
        c = Compound()
        c.input_from_kegg(cid)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_from_knapsack(self):
        """
        input_from_knapsackのテスト
        内部でinput_molfileを使用
        """
        cid = "C00037855"
        expected = [(0, 1), (0, 5), (0, 6), (1, 2), (2, 3), (3, 4), (4, 5),
                    (6, 7)]
        c = Compound()
        c.input_from_knapsack(cid)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_molfile(self):
        """
        input_molfileのテスト
        """
        expected = [(0, 1), (0, 2), (0, 3), (1, 4), (2, 5), (3, 6), (4, 7),
                    (5, 7), (7, 8)]
        c = Compound()
        c.input_molfile(PATH)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_inchi(self):
        """
        input_inchiのテスト
        内部でinput_rdkmolを使用
        """
        inchi = ("InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,"
                 "5,7-8,10-11H,1H2/t2-,5+/m0/s1")
        expected = [(0, 1), (0, 6), (1, 4), (1, 7), (2, 3), (2, 4), (2, 8),
                    (3, 5), (3, 9), (4, 11), (5, 10), (5, 11)]
        c = Compound()
        c.input_inchi(inchi)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_smiles(self):
        """
        input_smilesのテスト
        内部でinput_rdkmolを使用
        """
        smiles = 'O=Cc1ccc(O)cc1'
        expected = [(0, 1), (1, 2), (2, 3), (2, 8), (3, 4), (4, 5), (5, 6),
                    (5, 7), (7, 8)]
        c = Compound()
        c.input_smiles(smiles)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_rdkmol(self):
        """
        input_rdkmolのテスト
        """
        rdkmol = Chem.MolFromMolBlock(MOLBLOCK)
        expected = [(0, 1), (0, 2), (0, 3), (1, 4), (2, 5), (3, 6), (4, 7),
                    (5, 7), (7, 8)]
        c = Compound()
        c.input_rdkmol(rdkmol)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_draw_cpd(self):
        """
        draw_cpdのテスト
        """
        c = Compound()
        c.input_molfile(PATH)
        c.draw_cpd("test.png")
        self.assertTrue(os.path.exists("./test.png"))
        os.remove("./test.png")

    def test_draw_cpd_with_labels(self):
        """
        draw_cpd_with_labelsのテスト
        これは実行時にエラーが出るかのチェックしかしてない
        """
        c = Compound()
        c.input_molfile(PATH)
        c.draw_cpd_with_labels()

    def test_find_seq(self):
        """
        find_seqのテスト
        """
        expected = [[0, 1, 4], [0, 2, 5], [0, 3, 6], [0, 1, 4, 7],
                    [0, 2, 5, 7], [1, 0, 2], [1, 0, 3], [
                        1, 0, 2, 5], [1, 4, 7, 5],
                    [1, 0, 3, 6], [1, 4, 7], [1, 4, 7, 8], [2, 0, 1], [2, 0, 3],
                    [2, 0, 1, 4], [2, 5, 7, 4], [
                        2, 0, 3, 6], [2, 5, 7], [2, 5, 7, 8],
                    [3, 0, 1], [3, 0, 2], [3, 0, 1, 4], [3, 0, 2, 5], [4, 1, 0],
                    [4, 1, 0, 2], [4, 7, 5, 2], [
                        4, 1, 0, 3], [4, 7, 5], [4, 7, 8],
                    [5, 2, 0], [5, 2, 0, 1], [5, 7, 4, 1], [
                        5, 2, 0, 3], [5, 7, 4],
                    [5, 7, 8], [6, 3, 0], [6, 3, 0, 1], [
                        6, 3, 0, 2], [7, 4, 1, 0],
                    [7, 5, 2, 0], [7, 4, 1], [7, 5, 2], [
                        8, 7, 4, 1], [8, 7, 5, 2],
                    [8, 7, 4], [8, 7, 5]]

        c = Compound()
        c.input_molfile(PATH)
        actual = [i for i in c.find_seq(4)]
        self.assertEqual(actual, expected)

    def test_has_bond(self):
        """
        has_bondのテスト
        assertをループにかけるので時間がかかるようなら要修正
        """
        expected = [(0, 1), (0, 2), (0, 3), (1, 4), (2, 5), (3, 6), (4, 7),
                    (5, 7), (7, 8)]
        c = Compound()
        c.input_molfile(PATH)
        for atom_1, atom_2 in expected:
            self.assertTrue(c.has_bond(atom_1, atom_2))

    def test_get_symbol(self):
        """
        get_symbolのテスト
        """
        expected = ["C", "C", "C", "C", "C", "C", "O", "C", "O"]
        c = Compound()
        c.input_molfile(PATH)
        actual = [c.get_symbol(i) for i in range(c.n_atoms)]
        self.assertEqual(actual, expected)

    def test_get_triplets(self):
        """
        get_tripletsのテスト
        内部でfind_seqを使用
        """
        expected = [[0, 1, 4], [0, 2, 5], [0, 3, 6], [1, 0, 2], [1, 0, 3],
                    [1, 4, 7], [2, 0, 3], [2, 5, 7], [4, 7, 5], [4, 7, 8],
                    [5, 7, 8]]
        c = Compound()
        c.input_molfile(PATH)
        actual = [i for i in c.get_triplets()]
        self.assertEqual(actual, expected)

    def test_get_vicinities(self):
        """
        get_vicinitiesのテスト
        """
        rdkmol = Chem.MolFromMolBlock(MOLBLOCK)
        expected = [(0, [1, 2, 3]), (1, [0, 4]), (2, [0, 5]), (3, [0, 6]),
                    (4, [1, 7]), (5, [2, 7]), (6, [3]), (7, [4, 8, 5]),
                    (8, [7])]
        c = Compound()
        c.input_rdkmol(rdkmol)
        actual = c.get_vicinities()
        self.assertEqual(actual, expected)

    def tearDown(self):
        shutil.rmtree("./knapsack", ignore_errors=True)
        shutil.rmtree("./kegg", ignore_errors=True)
        os.remove(PATH)


if __name__ == "__main__":
    unittest.main()

# coding: utf-8
import os
import shutil
import unittest

from rdkit import Chem

from kcfconvoy import Compound

MOLBLOCK = (
    " \n"
    " \n"
    " \n"
    "  9  9  0  0  0  0  0  0  0  0999 V2000\n"
    "   28.0314  -18.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   26.8219  -19.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   29.2539  -19.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   28.0250  -17.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   26.8219  -20.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   29.2539  -20.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   29.2283  -16.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   28.0314  -21.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "   28.0250  -22.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n"
    "  1  2  1  0     0  0\n"
    "  1  3  2  0     0  0\n"
    "  1  4  1  0     0  0\n"
    "  2  5  2  0     0  0\n"
    "  3  6  1  0     0  0\n"
    "  4  7  2  0     0  0\n"
    "  5  8  1  0     0  0\n"
    "  8  9  1  0     0  0\n"
    "  6  8  2  0     0  0\n"
    "M  END\n"
)
PATH = "./test.mol"


class TestCompound(unittest.TestCase):
    """
    kcfconvoyのCompoundのテスト
    """

    def setUp(self):
        shutil.rmtree("./knapsack", ignore_errors=True)
        shutil.rmtree("./kegg", ignore_errors=True)
        with open(PATH, "w") as f:
            f.write(MOLBLOCK)

    def test_input_from_kegg(self):
        """
        input_from_keggのテスト
        内部でinput_molfileを使用
        """
        cid = "C00002"
        expected = [(0, 1), (0, 2), (0, 3), (1, 4), (1, 5), (2, 6), (2, 7),
                    (3, 8), (4, 9), (4, 8), (5, 10), (6, 11), (7, 12), (7, 13),
                    (9, 14), (9, 15), (10, 14), (11, 16), (11, 12), (12, 17),
                    (16, 18), (18, 19), (19, 20), (19, 21), (19, 22), (20, 23),
                    (23, 24), (23, 25), (23, 26), (24, 27), (27, 28), (27, 29),
                    (27, 30)]
        c = Compound()
        c.input_from_kegg(cid)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_from_knapsack(self):
        """
        input_from_knapsackのテスト
        内部でinput_molfileを使用
        """
        cid = "C00037855"
        expected = [(0, 1), (0, 5), (0, 6), (1, 2), (2, 3), (3, 4), (4, 5),
                    (6, 7)]
        c = Compound()
        c.input_from_knapsack(cid)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_molfile(self):
        """
        input_molfileのテスト
        """
        expected = [(0, 1), (0, 2), (0, 3), (1, 4), (2, 5), (3, 6), (4, 7),
                    (5, 7), (7, 8)]
        c = Compound()
        c.input_molfile(PATH)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_inchi(self):
        """
        input_inchiのテスト
        内部でinput_rdkmolを使用
        """
        inchi = ("InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,"
                 "5,7-8,10-11H,1H2/t2-,5+/m0/s1")
        expected = [(0, 1), (0, 6), (1, 4), (1, 7), (2, 3), (2, 4), (2, 8),
                    (3, 5), (3, 9), (4, 11), (5, 10), (5, 11)]
        c = Compound()
        c.input_inchi(inchi)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_smiles(self):
        """
        input_smilesのテスト
        内部でinput_rdkmolを使用
        """
        smiles = 'O=Cc1ccc(O)cc1'
        expected = [(0, 1), (1, 2), (2, 3), (2, 8), (3, 4), (4, 5), (5, 6),
                    (5, 7), (7, 8)]
        c = Compound()
        c.input_smiles(smiles)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_input_rdkmol(self):
        """
        input_rdkmolのテスト
        """
        rdkmol = Chem.MolFromMolBlock(MOLBLOCK)
        expected = [(0, 1), (0, 2), (0, 3), (1, 4), (2, 5), (3, 6), (4, 7),
                    (5, 7), (7, 8)]
        c = Compound()
        c.input_rdkmol(rdkmol)
        actual = list(c.graph.edges())
        self.assertEqual(actual, expected)

    def test_draw_cpd(self):
        """
        draw_cpdのテスト
        """
        c = Compound()
        c.input_molfile(PATH)
        c.draw_cpd("test.png")
        self.assertTrue(os.path.exists("./test.png"))
        os.remove("./test.png")

    def test_draw_cpd_with_labels(self):
        """
        draw_cpd_with_labelsのテスト
        これは実行時にエラーが出るかのチェックしかしてない
        """
        c = Compound()
        c.input_molfile(PATH)
        c.draw_cpd_with_labels()

    def test_find_seq(self):
        """
        find_seqのテスト
        """
        expected = [[0, 1, 4], [0, 2, 5], [0, 3, 6], [0, 1, 4, 7],
                    [0, 2, 5, 7], [1, 0, 2], [1, 0, 3], [
                        1, 0, 2, 5], [1, 4, 7, 5],
                    [1, 0, 3, 6], [1, 4, 7], [1, 4, 7, 8], [2, 0, 1], [2, 0, 3],
                    [2, 0, 1, 4], [2, 5, 7, 4], [
                        2, 0, 3, 6], [2, 5, 7], [2, 5, 7, 8],
                    [3, 0, 1], [3, 0, 2], [3, 0, 1, 4], [3, 0, 2, 5], [4, 1, 0],
                    [4, 1, 0, 2], [4, 7, 5, 2], [
                        4, 1, 0, 3], [4, 7, 5], [4, 7, 8],
                    [5, 2, 0], [5, 2, 0, 1], [5, 7, 4, 1], [
                        5, 2, 0, 3], [5, 7, 4],
                    [5, 7, 8], [6, 3, 0], [6, 3, 0, 1], [
                        6, 3, 0, 2], [7, 4, 1, 0],
                    [7, 5, 2, 0], [7, 4, 1], [7, 5, 2], [
                        8, 7, 4, 1], [8, 7, 5, 2],
                    [8, 7, 4], [8, 7, 5]]

        c = Compound()
        c.input_molfile(PATH)
        actual = [i for i in c.find_seq(4)]
        self.assertEqual(actual, expected)

    def test_has_bond(self):
        """
        has_bondのテスト
        assertをループにかけるので時間がかかるようなら要修正
        """
        expected = [(0, 1), (0, 2), (0, 3), (1, 4), (2, 5), (3, 6), (4, 7),
                    (5, 7), (7, 8)]
        c = Compound()
        c.input_molfile(PATH)
        for atom_1, atom_2 in expected:
            self.assertTrue(c.has_bond(atom_1, atom_2))

    def test_get_symbol(self):
        """
        get_symbolのテスト
        """
        expected = ["C", "C", "C", "C", "C", "C", "O", "C", "O"]
        c = Compound()
        c.input_molfile(PATH)
        actual = [c.get_symbol(i) for i in range(c.n_atoms)]
        self.assertEqual(actual, expected)

    def test_get_triplets(self):
        """
        get_tripletsのテスト
        内部でfind_seqを使用
        """
        expected = [[0, 1, 4], [0, 2, 5], [0, 3, 6], [1, 0, 2], [1, 0, 3],
                    [1, 4, 7], [2, 0, 3], [2, 5, 7], [4, 7, 5], [4, 7, 8],
                    [5, 7, 8]]
        c = Compound()
        c.input_molfile(PATH)
        actual = [i for i in c.get_triplets()]
        self.assertEqual(actual, expected)

    def test_get_vicinities(self):
        """
        get_vicinitiesのテスト
        """
        rdkmol = Chem.MolFromMolBlock(MOLBLOCK)
        expected = [(0, [1, 2, 3]), (1, [0, 4]), (2, [0, 5]), (3, [0, 6]),
                    (4, [1, 7]), (5, [2, 7]), (6, [3]), (7, [4, 8, 5]),
                    (8, [7])]
        c = Compound()
        c.input_rdkmol(rdkmol)
        actual = c.get_vicinities()
        self.assertEqual(actual, expected)

    def tearDown(self):
        shutil.rmtree("./knapsack", ignore_errors=True)
        shutil.rmtree("./kegg", ignore_errors=True)
        os.remove(PATH)


if __name__ == "__main__":
    unittest.main()

# coding: utf-8 kcfconvoyのCompoundのテスト input_from_keggのテスト         内部でinput_molfileを使用 input_from_knapsackのテスト         内部でinput_molfileを使用 input_molfileのテスト input_inchiのテスト         内部でinput_rdkmolを使用 input_smilesのテスト         内部でinput_rdkmolを使用 input_rdkmolのテスト draw_cpdのテスト draw_cpd_with_labelsのテスト         これは実行時にエラーが出るかのチェックしかしてない find_seqのテスト has_bondのテスト         assertをループにかけるので時間がかかるようなら要修正 get_symbolのテスト get_tripletsのテスト         内部でfind_seqを使用 get_vicinitiesのテスト