# coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.


import math
import pickle
import unittest
import warnings
from copy import deepcopy

import numpy as np

from pymatgen.core.periodic_table import DummySpecies, Element, Species, get_el_sp
from pymatgen.util.testing import PymatgenTest


class ElementTestCase(PymatgenTest):
    def test_init(self):
        self.assertEqual("Fe", Element("Fe").symbol, "Fe test failed")

        fictional_symbols = ["D", "T", "Zebra"]

        for sym in fictional_symbols:
            self.assertRaises(ValueError, Element, sym)

        # Test caching
        self.assertEqual(id(Element("Fe")), id(Element("Fe")))

    def test_is_metal(self):
        for metal in ["Fe", "Eu", "Li", "Ca", "In"]:
            self.assertTrue(Element(metal).is_metal)
        for non_metal in ["Ge", "Si", "O", "He"]:
            self.assertFalse(Element(non_metal).is_metal)

    def test_nan_X(self):
        self.assertTrue(math.isnan(Element.He.X))
        els = sorted([Element.He, Element.H, Element.F])
        self.assertEqual(els, [Element.H, Element.F, Element.He])

    def test_dict(self):
        fe = Element.Fe
        d = fe.as_dict()
        self.assertEqual(fe, Element.from_dict(d))

    def test_block(self):
        testsets = {
            "O": "p",
            "Fe": "d",
            "Li": "s",
            "U": "f",
            "Er": "f",
            "Lu": "d",
            "Lr": "d",
        }
        for k, v in testsets.items():
            self.assertEqual(Element(k).block, v)

    def test_full_electronic_structure(self):
        testsets = {
            "O": [(1, "s", 2), (2, "s", 2), (2, "p", 4)],
            "Fe": [
                (1, "s", 2),
                (2, "s", 2),
                (2, "p", 6),
                (3, "s", 2),
                (3, "p", 6),
                (3, "d", 6),
                (4, "s", 2),
            ],
            "Li": [(1, "s", 2), (2, "s", 1)],
            "U": [
                (1, "s", 2),
                (2, "s", 2),
                (2, "p", 6),
                (3, "s", 2),
                (3, "p", 6),
                (3, "d", 10),
                (4, "s", 2),
                (4, "p", 6),
                (4, "d", 10),
                (5, "s", 2),
                (5, "p", 6),
                (4, "f", 14),
                (5, "d", 10),
                (6, "s", 2),
                (6, "p", 6),
                (5, "f", 3),
                (6, "d", 1),
                (7, "s", 2),
            ],
        }
        for k, v in testsets.items():
            self.assertEqual(Element(k).full_electronic_structure, v)

        self.assertEqual(Element.Ac.electronic_structure, "[Rn].6d1.7s2")

    def test_valence(self):
        testsets = {"O": (1, 4), "Fe": (2, 6), "Li": (0, 1), "Be": (0, 2)}
        for k, v in testsets.items():
            self.assertEqual(Element(k).valence, v)

        with self.assertRaises(ValueError):
            Element("U").valence

        valence = Element("He").valence
        self.assertTrue(np.isnan(valence[0]))
        self.assertEqual(valence[1], 0)

    def test_term_symbols(self):
        testsets = {
            "Li": [["2S0.5"]],  # s1
            "C": [["1D2.0"], ["3P0.0", "3P1.0", "3P2.0"], ["1S0.0"]],  # p2
            "Ti": [
                ["1G4.0"],
                ["3F2.0", "3F3.0", "3F4.0"],
                ["1D2.0"],
                ["3P0.0", "3P1.0", "3P2.0"],
                ["1S0.0"],
            ],  # d2
            "Pr": [
                ["2L7.5", "2L8.5"],
                ["2K6.5", "2K7.5"],
                ["4I4.5", "4I5.5", "4I6.5", "4I7.5"],
                ["2I5.5", "2I6.5"],
                ["2H4.5", "2H5.5"],
                ["2H4.5", "2H5.5"],
                ["4G2.5", "4G3.5", "4G4.5", "4G5.5"],
                ["2G3.5", "2G4.5"],
                ["2G3.5", "2G4.5"],
                ["4F1.5", "4F2.5", "4F3.5", "4F4.5"],
                ["2F2.5", "2F3.5"],
                ["2F2.5", "2F3.5"],
                ["4D0.5", "4D1.5", "4D2.5", "4D3.5"],
                ["2D1.5", "2D2.5"],
                ["2D1.5", "2D2.5"],
                ["2P0.5", "2P1.5"],
                ["4S1.5"],
            ],  # f3
        }
        for k, v in testsets.items():
            self.assertEqual(Element(k).term_symbols, v)

    def test_ground_state_term_symbol(self):
        testsets = {
            "Li": "2S0.5",  # s1
            "C": "3P0.0",  # p2
            "O": "3P2.0",  # p4
            "Ti": "3F2.0",  # d2
            "Pr": "4I4.5",
        }  # f3
        for k, v in testsets.items():
            self.assertEqual(Element(k).ground_state_term_symbol, v)

    def test_attributes(self):
        is_true = {
            ("Xe", "Kr"): "is_noble_gas",
            ("Fe", "Ni"): "is_transition_metal",
            ("Li", "Cs"): "is_alkali",
            ("Ca", "Mg"): "is_alkaline",
            ("F", "Br", "I"): "is_halogen",
            ("La",): "is_lanthanoid",
            ("U", "Pu"): "is_actinoid",
            ("Si", "Ge"): "is_metalloid",
            ("O", "Te"): "is_chalcogen",
        }

        for k, v in is_true.items():
            for sym in k:
                self.assertTrue(getattr(Element(sym), v), sym + " is false")

        keys = [
            "mendeleev_no",
            "atomic_mass",
            "electronic_structure",
            "atomic_radius",
            "min_oxidation_state",
            "max_oxidation_state",
            "electrical_resistivity",
            "velocity_of_sound",
            "reflectivity",
            "refractive_index",
            "poissons_ratio",
            "molar_volume",
            "thermal_conductivity",
            "melting_point",
            "boiling_point",
            "liquid_range",
            "critical_temperature",
            "superconduction_temperature",
            "bulk_modulus",
            "youngs_modulus",
            "brinell_hardness",
            "rigidity_modulus",
            "mineral_hardness",
            "vickers_hardness",
            "density_of_solid",
            "atomic_orbitals",
            "coefficient_of_linear_thermal_expansion",
            "oxidation_states",
            "common_oxidation_states",
            "average_ionic_radius",
            "average_cationic_radius",
            "average_anionic_radius",
            "ionic_radii",
            "long_name",
            "metallic_radius",
            "iupac_ordering",
        ]

        # Test all elements up to Uranium
        for i in range(1, 104):
            el = Element.from_Z(i)
            d = el.data
            for k in keys:
                k_str = k.capitalize().replace("_", " ")
                if k_str in d and (not str(d[k_str]).startswith("no data")):
                    self.assertIsNotNone(getattr(el, k))
                elif k == "long_name":
                    self.assertEqual(getattr(el, "long_name"), d["Name"])
                elif k == "iupac_ordering":
                    self.assertTrue("IUPAC ordering" in d)
                    self.assertIsNotNone(getattr(el, k))
            el = Element.from_Z(i)
            if len(el.oxidation_states) > 0:
                self.assertEqual(max(el.oxidation_states), el.max_oxidation_state)
                self.assertEqual(min(el.oxidation_states), el.min_oxidation_state)

            if el.symbol not in ["He", "Ne", "Ar"]:
                self.assertTrue(el.X > 0, "No electroneg for %s" % el)

        self.assertRaises(ValueError, Element.from_Z, 1000)

    def test_oxidation_states(self):
        el = Element.Fe
        self.assertEqual(el.oxidation_states, (-2, -1, 1, 2, 3, 4, 5, 6))
        self.assertEqual(el.common_oxidation_states, (2, 3))
        self.assertEqual(el.icsd_oxidation_states, (2, 3))

    def test_deepcopy(self):
        el1 = Element.Fe
        el2 = Element.Na
        ellist = [el1, el2]
        self.assertEqual(ellist, deepcopy(ellist), "Deepcopy operation doesn't produce exact copy")

    def test_radii(self):
        el = Element.Pd
        self.assertEqual(el.atomic_radius, 1.40)
        self.assertEqual(el.atomic_radius_calculated, 1.69)
        self.assertEqual(el.van_der_waals_radius, 1.63)

    def test_data(self):
        self.assertEqual(Element.Pd.data["Atomic radius"], 1.4)
        al = Element.Al
        val = al.thermal_conductivity
        self.assertEqual(val, 235)
        self.assertEqual(str(val.unit), "W K^-1 m^-1")
        val = al.electrical_resistivity
        self.assertEqual(val, 2.7e-08)
        self.assertEqual(str(val.unit), "m ohm")

    def test_sort(self):
        els = [Element.Se, Element.C]
        self.assertEqual(sorted(els), [Element.C, Element.Se])

    def test_pickle(self):
        el1 = Element.Fe
        o = pickle.dumps(el1)
        self.assertEqual(el1, pickle.loads(o))

        # Test all elements up to Uranium
        for i in range(1, 93):
            self.serialize_with_pickle(Element.from_Z(i), test_eq=True)

    def test_print_periodic_table(self):
        Element.print_periodic_table()

    def test_is(self):
        self.assertTrue(Element("Bi").is_post_transition_metal, True)


class SpecieTestCase(PymatgenTest):
    def setUp(self):
        self.specie1 = Species.from_string("Fe2+")
        self.specie2 = Species("Fe", 3)
        self.specie3 = Species("Fe", 2)
        self.specie4 = Species("Fe", 2, {"spin": 5})

    def test_init(self):
        self.assertRaises(ValueError, Species, "Fe", 2, {"magmom": 5})

    def test_ionic_radius(self):
        self.assertEqual(self.specie2.ionic_radius, 78.5 / 100)
        self.assertEqual(self.specie3.ionic_radius, 92 / 100)
        self.assertAlmostEqual(Species("Mn", 4).ionic_radius, 0.67)

    def test_eq(self):
        self.assertEqual(
            self.specie1,
            self.specie3,
            "Static and actual constructor gives unequal result!",
        )
        self.assertNotEqual(self.specie1, self.specie2, "Fe2+ should not be equal to Fe3+")
        self.assertNotEqual(self.specie4, self.specie3)
        self.assertFalse(self.specie1 == Element("Fe"))
        self.assertFalse(Element("Fe") == self.specie1)

    def test_cmp(self):
        self.assertLess(self.specie1, self.specie2, "Fe2+ should be < Fe3+")
        self.assertLess(Species("C", 1), Species("Se", 1))

    def test_attr(self):
        self.assertEqual(self.specie1.Z, 26, "Z attribute for Fe2+ should be = Element Fe.")
        self.assertEqual(self.specie4.spin, 5)

    def test_deepcopy(self):
        el1 = Species("Fe", 4)
        el2 = Species("Na", 1)
        ellist = [el1, el2]
        self.assertEqual(ellist, deepcopy(ellist), "Deepcopy operation doesn't produce exact copy.")

    def test_pickle(self):
        self.assertEqual(self.specie1, pickle.loads(pickle.dumps(self.specie1)))
        for i in range(1, 5):
            self.serialize_with_pickle(getattr(self, "specie%d" % i), test_eq=True)
        cs = Species("Cs", 1)
        cl = Species("Cl", 1)

        with open("cscl.pickle", "wb") as f:
            pickle.dump((cs, cl), f)

        with open("cscl.pickle", "rb") as f:
            d = pickle.load(f)
            self.assertEqual(d, (cs, cl))

        import os

        os.remove("cscl.pickle")

    def test_get_crystal_field_spin(self):
        self.assertEqual(Species("Fe", 2).get_crystal_field_spin(), 4)
        self.assertEqual(Species("Fe", 3).get_crystal_field_spin(), 5)
        self.assertEqual(Species("Fe", 4).get_crystal_field_spin(), 4)
        self.assertEqual(Species("Co", 3).get_crystal_field_spin(spin_config="low"), 0)
        self.assertEqual(Species("Co", 4).get_crystal_field_spin(spin_config="low"), 1)
        self.assertEqual(Species("Ni", 3).get_crystal_field_spin(spin_config="low"), 1)
        self.assertEqual(Species("Ni", 4).get_crystal_field_spin(spin_config="low"), 0)

        self.assertRaises(AttributeError, Species("Li", 1).get_crystal_field_spin)
        self.assertRaises(AttributeError, Species("Ge", 4).get_crystal_field_spin)
        self.assertRaises(AttributeError, Species("H", 1).get_crystal_field_spin)
        self.assertRaises(AttributeError, Species("Fe", 10).get_crystal_field_spin)
        self.assertRaises(ValueError, Species("Fe", 2).get_crystal_field_spin, "hex")

        s = Species("Co", 3).get_crystal_field_spin("tet", spin_config="low")
        self.assertEqual(s, 2)

    def test_get_nmr_mom(self):
        self.assertEqual(Species("H").get_nmr_quadrupole_moment(), 2.860)
        self.assertEqual(Species("Li").get_nmr_quadrupole_moment(), -0.808)
        self.assertEqual(Species("Li").get_nmr_quadrupole_moment("Li-7"), -40.1)
        self.assertEqual(Species("Si").get_nmr_quadrupole_moment(), 0.0)
        self.assertRaises(ValueError, Species("Li").get_nmr_quadrupole_moment, "Li-109")

    def test_get_shannon_radius(self):
        self.assertEqual(Species("Li", 1).get_shannon_radius("IV"), 0.59)
        mn2 = Species("Mn", 2)
        self.assertEqual(mn2.get_shannon_radius("IV", "High Spin"), 0.66)
        self.assertEqual(mn2.get_shannon_radius("V", "High Spin"), 0.75)

        with warnings.catch_warnings(record=True) as w:
            warnings.simplefilter("always")
            # Trigger a warning.
            r = mn2.get_shannon_radius("V")
            # Verify some things
            self.assertEqual(len(w), 1)
            self.assertIs(w[-1].category, UserWarning)
            self.assertEqual(r, 0.75)

        self.assertEqual(mn2.get_shannon_radius("VI", "Low Spin"), 0.67)
        self.assertEqual(mn2.get_shannon_radius("VI", "High Spin"), 0.83)
        self.assertEqual(mn2.get_shannon_radius("VII", "High Spin"), 0.9)
        self.assertEqual(mn2.get_shannon_radius("VIII"), 0.96)

    def test_sort(self):
        els = map(get_el_sp, ["N3-", "Si4+", "Si3+"])
        self.assertEqual(sorted(els), [Species("Si", 3), Species("Si", 4), Species("N", -3)])

    def test_to_from_string(self):
        fe3 = Species("Fe", 3, {"spin": 5})
        self.assertEqual(str(fe3), "Fe3+,spin=5")
        fe = Species.from_string("Fe3+,spin=5")
        self.assertEqual(fe.spin, 5)
        mo0 = Species("Mo", 0, {"spin": 5})
        self.assertEqual(str(mo0), "Mo0+,spin=5")
        mo = Species.from_string("Mo0+,spin=4")
        self.assertEqual(mo.spin, 4)

        # Shyue Ping: I don't understand the need for a None for oxidation state. That to me is basically an element.
        # Why make the thing so complicated for a use case that I have never seen???
        # fe_no_ox = Species("Fe", oxidation_state=None, properties={"spin": 5})
        # fe_no_ox_from_str = Species.from_string("Fe,spin=5")
        # self.assertEqual(fe_no_ox, fe_no_ox_from_str)

    def test_no_oxidation_state(self):
        mo0 = Species("Mo", None, {"spin": 5})
        self.assertEqual(str(mo0), "Mo,spin=5")


class DummySpecieTestCase(unittest.TestCase):
    def test_init(self):
        self.specie1 = DummySpecies("X")
        self.assertRaises(ValueError, DummySpecies, "Xe")
        self.assertRaises(ValueError, DummySpecies, "Xec")
        self.assertRaises(ValueError, DummySpecies, "Vac")
        self.specie2 = DummySpecies("X", 2, {"spin": 3})
        self.assertEqual(self.specie2.spin, 3)

    def test_eq(self):
        self.assertFalse(DummySpecies("Xg") == DummySpecies("Xh"))
        self.assertFalse(DummySpecies("Xg") == DummySpecies("Xg", 3))
        self.assertTrue(DummySpecies("Xg", 3) == DummySpecies("Xg", 3))

    def test_from_string(self):
        sp = DummySpecies.from_string("X")
        self.assertEqual(sp.oxi_state, 0)
        sp = DummySpecies.from_string("X2+")
        self.assertEqual(sp.oxi_state, 2)
        sp = DummySpecies.from_string("X2+spin=5")
        self.assertEqual(sp.oxi_state, 2)
        self.assertEqual(sp.spin, 5)

    def test_pickle(self):
        el1 = DummySpecies("X", 3)
        o = pickle.dumps(el1)
        self.assertEqual(el1, pickle.loads(o))

    def test_sort(self):
        r = sorted([Element.Fe, DummySpecies("X")])
        self.assertEqual(r, [DummySpecies("X"), Element.Fe])
        self.assertTrue(DummySpecies("X", 3) < DummySpecies("X", 4))


class FuncTest(unittest.TestCase):
    def test_get_el_sp(self):
        self.assertEqual(get_el_sp("Fe2+"), Species("Fe", 2))
        self.assertEqual(get_el_sp("3"), Element.Li)
        self.assertEqual(get_el_sp("3.0"), Element.Li)
        self.assertEqual(get_el_sp("U"), Element.U)
        self.assertEqual(get_el_sp("X2+"), DummySpecies("X", 2))
        self.assertEqual(get_el_sp("Mn3+"), Species("Mn", 3))


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