from django.test import TestCase

from epdb.logic import PackageManager
from epdb.models import Compound, User, CompoundStructure


class CompoundTest(TestCase):
    fixtures = ["test_fixtures.jsonl.gz"]

    def setUp(self):
        pass

    @classmethod
    def setUpClass(cls):
        super(CompoundTest, cls).setUpClass()
        cls.user = User.objects.get(username="anonymous")
        cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")

    def test_smoke(self):
        c = Compound.create(
            self.package,
            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
            name="Afoxolaner",
            description="No Desc",
        )

        self.assertEqual(
            c.default_structure.smiles,
            "C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
        )
        self.assertEqual(c.name, "Afoxolaner")
        self.assertEqual(c.description, "No Desc")

    def test_missing_smiles(self):
        with self.assertRaises(ValueError):
            _ = Compound.create(self.package, smiles=None, name="Afoxolaner", description="No Desc")

        with self.assertRaises(ValueError):
            _ = Compound.create(self.package, smiles="", name="Afoxolaner", description="No Desc")

        with self.assertRaises(ValueError):
            _ = Compound.create(self.package, smiles="  ", name="Afoxolaner", description="No Desc")

    def test_smiles_are_trimmed(self):
        c = Compound.create(
            self.package,
            smiles="   C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F   ",
            name="Afoxolaner",
            description="No Desc",
        )

        self.assertEqual(
            c.default_structure.smiles,
            "C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
        )

    def test_name_and_description_optional(self):
        c = Compound.create(
            self.package,
            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
        )

        self.assertEqual(c.name, "Compound 1")
        self.assertEqual(c.description, "no description")

    def test_empty_name_and_description_are_ignored(self):
        c = Compound.create(
            self.package,
            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
            name="",
            description="",
        )

        self.assertEqual(c.name, "Compound 1")
        self.assertEqual(c.description, "no description")

    def test_deduplication(self):
        c1 = Compound.create(
            self.package,
            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
            name="Afoxolaner",
            description="No Desc",
        )

        c2 = Compound.create(
            self.package,
            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
            name="Afoxolaner",
            description="No Desc",
        )

        # Check if create detects that this Compound already exist
        # In this case the existing object should be returned
        self.assertEqual(c1.pk, c2.pk)
        self.assertEqual(len(self.package.compounds), 1)

    def test_wrong_smiles(self):
        with self.assertRaises(ValueError):
            _ = Compound.create(
                self.package,
                smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
                name="Afoxolaner",
                description="No Desc",
            )

    def test_create_with_standardized_smiles(self):
        c = Compound.create(
            self.package,
            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
            name="Standardized SMILES",
            description="No Desc",
        )
        self.assertEqual(len(c.structures.all()), 1)

        cs = c.structures.all()[0]
        self.assertEqual(cs.normalized_structure, True)
        self.assertEqual(cs.smiles, "O=C(O)C1=CC=C([N+](=O)[O-])C=C1")

    def test_create_with_non_standardized_smiles(self):
        c = Compound.create(
            self.package,
            smiles="[O-][N+](=O)c1ccc(C(=O)[O-])cc1",
            name="Non Standardized SMILES",
            description="No Desc",
        )

        self.assertEqual(len(c.structures.all()), 2)
        for cs in c.structures.all():
            if cs.normalized_structure:
                self.assertEqual(cs.smiles, "O=C(O)C1=CC=C([N+](=O)[O-])C=C1")
                break
        else:
            # Loop finished without break, lets fail...
            self.assertEqual(1, 2)

    def test_add_structure_smoke(self):
        c = Compound.create(
            self.package,
            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
            name="Standardized SMILES",
            description="No Desc",
        )

        c.add_structure("[O-][N+](=O)c1ccc(C(=O)[O-])cc1", "Non Standardized SMILES")

        self.assertEqual(len(c.structures.all()), 2)

    def test_add_structure_with_different_normalized_smiles(self):
        c = Compound.create(
            self.package,
            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
            name="Standardized SMILES",
            description="No Desc",
        )

        with self.assertRaises(ValueError):
            c.add_structure(
                "C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
                "Different Standardized SMILES",
            )

    def test_delete(self):
        c = Compound.create(
            self.package,
            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
            name="Standardization Test",
            description="No Desc",
        )

        c.delete()

        self.assertEqual(Compound.objects.filter(package=self.package).count(), 0)
        self.assertEqual(
            CompoundStructure.objects.filter(compound__package=self.package).count(), 0
        )

    def test_set_as_default_structure(self):
        c1 = Compound.create(
            self.package,
            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
            name="Standardized SMILES",
            description="No Desc",
        )
        default_structure = c1.default_structure

        c2 = c1.add_structure("[O-][N+](=O)c1ccc(C(=O)[O-])cc1", "Non Standardized SMILES")

        c1.set_default_structure(c2)
        self.assertNotEqual(default_structure, c2)