from collections import OrderedDict
import material_parser.core.chemical_sets as cs
from material_parser.core.utils import simplify, cast_stoichiometry
from material_parser.core.data_descriptors import Compound
from material_parser.core.constants import DEFICIENCY_CHARS, FORMULA_SYMBOLS_SET


class ChemicalStructure:
    def __init__(self, init_string):
        self._material_string = init_string
        self._material_name = ""
        self._material_formula = ""

        self._additives = []
        self._phase = ""
        self._oxygen_deficiency = ""

        self._amounts_x = {} # {var: {"values": [], "max_value": float, "min_value": float}}
        self._elements_x = {} # {var: []}

        self._composition = []

    def __set__(self, obj, data):
        if not isinstance(data, dict):
            raise TypeError('Expected {} to be a dict'.format(data))
        obj.material_name = data.get("material_name", "")
        obj.material_formula = data.get("material_formula", "")
        obj.additives = data.get("additives", [])
        obj.phase = data.get("phase", "")
        obj.oxygen_deficiency = data.get("oxygen_deficiency", "")
        obj.amounts_x = data.get("amounts_x", {})
        obj.elements_x = data.get("elements_x", {})
        obj.composition = data.get("composition", [])

    @property
    def material_string(self):
        return self._material_string

    @property
    def material_name(self):
        return self._material_name

    @material_name.setter
    def material_name(self, value):
        if not isinstance(value, str):
            raise TypeError('Expected {} to be an str'.format(value))
        self._material_name = value

    @property
    def material_formula(self):
        return self._material_formula

    @material_formula.setter
    def material_formula(self, value):
        if not isinstance(value, str):
            raise TypeError('Expected {} to be an str'.format(value))
        if any(c not in FORMULA_SYMBOLS_SET for c in value):
            # for c in value:
            #     if c not in FORMULA_SYMBOLS_SET:
            #         print ("--->", c)
            raise ValueError('Expected {value} symbols to be one of {sym_set}'
                             .format(value=value, sym_set=FORMULA_SYMBOLS_SET))
        self._material_formula = value

    @property
    def additives(self):
        return self._additives

    @additives.setter
    def additives(self, value):
        if not isinstance(value, list):
            raise TypeError('Expected {} to be a list'.format(value))
        if any(not isinstance(a, str) for a in value):
            raise TypeError('Expected {} to have items of an str'.format(value))
        self._additives = [a for a in value]

    @property
    def phase(self):
        return self._phase

    @phase.setter
    def phase(self, value):
        if not isinstance(value, str):
            raise TypeError('Expected {} to be an str'.format(value))
        self._phase = value

    @property
    def oxygen_deficiency(self):
        return self._oxygen_deficiency

    @oxygen_deficiency.setter
    def oxygen_deficiency(self, value):
        if not isinstance(value, str):
            raise TypeError('Expected {} to be an str'.format(value))
        if len(value) > 1:
            raise ValueError('Expected {} to be a symbol'.format(value))
        if value not in DEFICIENCY_CHARS:
            raise ValueError('Expected {oxy_def} symbols to be one of {sym_set}'
                             .format(oxy_def=value, sym_set=DEFICIENCY_CHARS))
        self._oxygen_deficiency = value

    @property
    def elements_x(self):
        return self._elements_x

    @elements_x.setter
    def elements_x(self, value):
        if not isinstance(value, dict):
            raise TypeError('Expected {} to be a dict'.format(value))
        if any(not isinstance(k, str) for k in value.keys()):
            raise TypeError('Expected {} to have keys od a str'.format(value))
        if any(not isinstance(v, list) for v in value.values()):
            raise TypeError('Expected {} to have values of alist'.format(value))
        self._elements_x = {k: [v for v in vals] for k, vals in value.items()}

    @property
    def amounts_x(self):
        return self._amounts_x

    @amounts_x.setter
    def amounts_x(self, value):
        if not isinstance(value, dict):
            raise TypeError('Expected {} to be a dict'.format(value))
        if any(not isinstance(k, str) for k in value.keys()):
            raise TypeError('Expected {} to have keys of a str'.format(value))
        if any(not isinstance(v, dict) for v in value.values()):
            raise TypeError('Expected {} to have values of a dict'.format(value))
        self._amounts_x = {k: {"values": v.get("values", []),
                               "max_value": v.get("max_value", None),
                               "min_value": v.get("min_value", None)} for k, v in value.items()}

    @property
    def composition(self):
        return [c for c in self._composition]

    @composition.setter
    def composition(self, value):
        if not isinstance(value, list):
            raise TypeError('Expected {} to be a list'.format(value))
        if all(isinstance(c, dict) for c in value):
            self._composition = [Compound(formula=v.get("formula", ""),
                                          amount=v.get("amount", ""),
                                          elements=v.get("elements", OrderedDict()),
                                          species=v.get("species", OrderedDict()))
                                 for v in value]
        else:
            self._composition = [v for v in value]

    def add_compound(self, compound_data):
        if not isinstance(compound_data, dict):
            raise TypeError('Expected {} to be a dict'.format(compound_data))
        self._composition.append(Compound(formula=compound_data.get("formula", ""),
                                          amount=compound_data.get("amount", ""),
                                          elements=compound_data.get("elements", OrderedDict()),
                                          species=compound_data.get("species", OrderedDict())))

    def combine_formula(self):
        new_formula = ""
        if len(self._composition) == 1:
            self._material_formula = self._composition[0].formula.replace("*", "")

        coeff = ""
        for compound in self._composition:
            amount = compound.amount
            formula = compound.formula
            if all(c.isdigit() or c == "." for c in amount):
                coeff = cast_stoichiometry(amount)
            else:
                coeff = "(" + amount + ")" if len(amount) != 1 else amount

            delimiter = chr(183) if "H2O" in formula else "-"
            new_formula = new_formula + delimiter + coeff + formula

        new_formula = new_formula.replace("*", "").lstrip("-").lstrip(chr(183))
        self._material_formula = new_formula

    def element_structure(self, element):
        self._material_name = cs.element2name[element]
        self._material_formula = element
        self._composition = [Compound(element, "1", OrderedDict([(element, "1")]), OrderedDict([(element, "1")]))]
        self._elements_x = {}
        self._amounts_x = {}
        return self

    def diatomic_molecule_structure(self, element):
        formula = element + "2"
        self._material_name = cs.element2name[element]
        self._material_formula = formula
        self._composition = [Compound(formula, "1", OrderedDict([(element, "2")]), OrderedDict([(formula, "1")]))]
        self._elements_x = {}
        self._amounts_x = {}
        return self

    def water_structure(self):
        self._material_name = "water"
        self._material_formula = "H2O"
        self._composition = [Compound("H2O", "1", OrderedDict([("H", "1"), ("O", "1")]), OrderedDict([("H2O", "1")]))]
        self._elements_x = {}
        self._amounts_x = {}
        return self

    def copy(self):
        new_obj = ChemicalStructure(self._material_string)
        new_obj._material_formula = self._material_formula
        new_obj._material_name = self._material_name
        new_obj._additives = self._additives.copy()
        new_obj._phase = self._phase
        new_obj._oxygen_deficiency = self._oxygen_deficiency
        new_obj._amounts_x = self._amounts_x.copy()
        new_obj._elements_x = self._elements_x.copy()
        new_obj._composition = [Compound(formula=c.formula,
                                         amount=c.amount,
                                         elements=c.elements.copy(),
                                         species=c.species.copy()) for c in self._composition]
        return new_obj

    def from_dict(self, data):
        if not isinstance(data, dict):
            raise TypeError('Expected {} to be a dict'.format(data))
        self._material_name = data.get("material_name", "")
        self._material_formula = data.get("material_formula", "")
        self._additives = data.get("additives", [])
        self._phase = data.get("phase", "")
        self._oxygen_deficiency = data.get("oxygen_deficiency", "")
        self._amounts_x = data.get("amounts_x", {})
        self._elements_x = data.get("elements_x", {})
        self._composition = [Compound(formula=c.get("formula", ""),
                                      amount=c.get("amount", ""),
                                      elements=c.get("elements", OrderedDict()),
                                      species=c.get("species", OrderedDict())) for c in data.get("composition", [])]

    def to_dict(self):
        return dict(material_string=self._material_string,
                    material_name=self._material_name,
                    material_formula=self._material_formula,
                    additives=self._additives,
                    phase=self._phase,
                    oxygen_deficiency=self._oxygen_deficiency,
                    amounts_x=self._amounts_x,
                    elements_x=self._elements_x,
                    composition=[c.to_dict() for c in self._composition])

from collections import OrderedDict
import material_parser.core.chemical_sets as cs
from material_parser.core.utils import simplify, cast_stoichiometry
from material_parser.core.data_descriptors import Compound
from material_parser.core.constants import DEFICIENCY_CHARS, FORMULA_SYMBOLS_SET


class ChemicalStructure:
    def __init__(self, init_string):
        self._material_string = init_string
        self._material_name = ""
        self._material_formula = ""

        self._additives = []
        self._phase = ""
        self._oxygen_deficiency = ""

        self._amounts_x = {} # {var: {"values": [], "max_value": float, "min_value": float}}
        self._elements_x = {} # {var: []}

        self._composition = []

    def __set__(self, obj, data):
        if not isinstance(data, dict):
            raise TypeError('Expected {} to be a dict'.format(data))
        obj.material_name = data.get("material_name", "")
        obj.material_formula = data.get("material_formula", "")
        obj.additives = data.get("additives", [])
        obj.phase = data.get("phase", "")
        obj.oxygen_deficiency = data.get("oxygen_deficiency", "")
        obj.amounts_x = data.get("amounts_x", {})
        obj.elements_x = data.get("elements_x", {})
        obj.composition = data.get("composition", [])

    @property
    def material_string(self):
        return self._material_string

    @property
    def material_name(self):
        return self._material_name

    @material_name.setter
    def material_name(self, value):
        if not isinstance(value, str):
            raise TypeError('Expected {} to be an str'.format(value))
        self._material_name = value

    @property
    def material_formula(self):
        return self._material_formula

    @material_formula.setter
    def material_formula(self, value):
        if not isinstance(value, str):
            raise TypeError('Expected {} to be an str'.format(value))
        if any(c not in FORMULA_SYMBOLS_SET for c in value):
            # for c in value:
            #     if c not in FORMULA_SYMBOLS_SET:
            #         print ("--->", c)
            raise ValueError('Expected {value} symbols to be one of {sym_set}'
                             .format(value=value, sym_set=FORMULA_SYMBOLS_SET))
        self._material_formula = value

    @property
    def additives(self):
        return self._additives

    @additives.setter
    def additives(self, value):
        if not isinstance(value, list):
            raise TypeError('Expected {} to be a list'.format(value))
        if any(not isinstance(a, str) for a in value):
            raise TypeError('Expected {} to have items of an str'.format(value))
        self._additives = [a for a in value]

    @property
    def phase(self):
        return self._phase

    @phase.setter
    def phase(self, value):
        if not isinstance(value, str):
            raise TypeError('Expected {} to be an str'.format(value))
        self._phase = value

    @property
    def oxygen_deficiency(self):
        return self._oxygen_deficiency

    @oxygen_deficiency.setter
    def oxygen_deficiency(self, value):
        if not isinstance(value, str):
            raise TypeError('Expected {} to be an str'.format(value))
        if len(value) > 1:
            raise ValueError('Expected {} to be a symbol'.format(value))
        if value not in DEFICIENCY_CHARS:
            raise ValueError('Expected {oxy_def} symbols to be one of {sym_set}'
                             .format(oxy_def=value, sym_set=DEFICIENCY_CHARS))
        self._oxygen_deficiency = value

    @property
    def elements_x(self):
        return self._elements_x

    @elements_x.setter
    def elements_x(self, value):
        if not isinstance(value, dict):
            raise TypeError('Expected {} to be a dict'.format(value))
        if any(not isinstance(k, str) for k in value.keys()):
            raise TypeError('Expected {} to have keys od a str'.format(value))
        if any(not isinstance(v, list) for v in value.values()):
            raise TypeError('Expected {} to have values of alist'.format(value))
        self._elements_x = {k: [v for v in vals] for k, vals in value.items()}

    @property
    def amounts_x(self):
        return self._amounts_x

    @amounts_x.setter
    def amounts_x(self, value):
        if not isinstance(value, dict):
            raise TypeError('Expected {} to be a dict'.format(value))
        if any(not isinstance(k, str) for k in value.keys()):
            raise TypeError('Expected {} to have keys of a str'.format(value))
        if any(not isinstance(v, dict) for v in value.values()):
            raise TypeError('Expected {} to have values of a dict'.format(value))
        self._amounts_x = {k: {"values": v.get("values", []),
                               "max_value": v.get("max_value", None),
                               "min_value": v.get("min_value", None)} for k, v in value.items()}

    @property
    def composition(self):
        return [c for c in self._composition]

    @composition.setter
    def composition(self, value):
        if not isinstance(value, list):
            raise TypeError('Expected {} to be a list'.format(value))
        if all(isinstance(c, dict) for c in value):
            self._composition = [Compound(formula=v.get("formula", ""),
                                          amount=v.get("amount", ""),
                                          elements=v.get("elements", OrderedDict()),
                                          species=v.get("species", OrderedDict()))
                                 for v in value]
        else:
            self._composition = [v for v in value]

    def add_compound(self, compound_data):
        if not isinstance(compound_data, dict):
            raise TypeError('Expected {} to be a dict'.format(compound_data))
        self._composition.append(Compound(formula=compound_data.get("formula", ""),
                                          amount=compound_data.get("amount", ""),
                                          elements=compound_data.get("elements", OrderedDict()),
                                          species=compound_data.get("species", OrderedDict())))

    def combine_formula(self):
        new_formula = ""
        if len(self._composition) == 1:
            self._material_formula = self._composition[0].formula.replace("*", "")

        coeff = ""
        for compound in self._composition:
            amount = compound.amount
            formula = compound.formula
            if all(c.isdigit() or c == "." for c in amount):
                coeff = cast_stoichiometry(amount)
            else:
                coeff = "(" + amount + ")" if len(amount) != 1 else amount

            delimiter = chr(183) if "H2O" in formula else "-"
            new_formula = new_formula + delimiter + coeff + formula

        new_formula = new_formula.replace("*", "").lstrip("-").lstrip(chr(183))
        self._material_formula = new_formula

    def element_structure(self, element):
        self._material_name = cs.element2name[element]
        self._material_formula = element
        self._composition = [Compound(element, "1", OrderedDict([(element, "1")]), OrderedDict([(element, "1")]))]
        self._elements_x = {}
        self._amounts_x = {}
        return self

    def diatomic_molecule_structure(self, element):
        formula = element + "2"
        self._material_name = cs.element2name[element]
        self._material_formula = formula
        self._composition = [Compound(formula, "1", OrderedDict([(element, "2")]), OrderedDict([(formula, "1")]))]
        self._elements_x = {}
        self._amounts_x = {}
        return self

    def water_structure(self):
        self._material_name = "water"
        self._material_formula = "H2O"
        self._composition = [Compound("H2O", "1", OrderedDict([("H", "1"), ("O", "1")]), OrderedDict([("H2O", "1")]))]
        self._elements_x = {}
        self._amounts_x = {}
        return self

    def copy(self):
        new_obj = ChemicalStructure(self._material_string)
        new_obj._material_formula = self._material_formula
        new_obj._material_name = self._material_name
        new_obj._additives = self._additives.copy()
        new_obj._phase = self._phase
        new_obj._oxygen_deficiency = self._oxygen_deficiency
        new_obj._amounts_x = self._amounts_x.copy()
        new_obj._elements_x = self._elements_x.copy()
        new_obj._composition = [Compound(formula=c.formula,
                                         amount=c.amount,
                                         elements=c.elements.copy(),
                                         species=c.species.copy()) for c in self._composition]
        return new_obj

    def from_dict(self, data):
        if not isinstance(data, dict):
            raise TypeError('Expected {} to be a dict'.format(data))
        self._material_name = data.get("material_name", "")
        self._material_formula = data.get("material_formula", "")
        self._additives = data.get("additives", [])
        self._phase = data.get("phase", "")
        self._oxygen_deficiency = data.get("oxygen_deficiency", "")
        self._amounts_x = data.get("amounts_x", {})
        self._elements_x = data.get("elements_x", {})
        self._composition = [Compound(formula=c.get("formula", ""),
                                      amount=c.get("amount", ""),
                                      elements=c.get("elements", OrderedDict()),
                                      species=c.get("species", OrderedDict())) for c in data.get("composition", [])]

    def to_dict(self):
        return dict(material_string=self._material_string,
                    material_name=self._material_name,
                    material_formula=self._material_formula,
                    additives=self._additives,
                    phase=self._phase,
                    oxygen_deficiency=self._oxygen_deficiency,
                    amounts_x=self._amounts_x,
                    elements_x=self._elements_x,
                    composition=[c.to_dict() for c in self._composition])

# {var: {"values": [], "max_value": float, "min_value": float}} # {var: []} # for c in value: #     if c not in FORMULA_SYMBOLS_SET: #         print ("--->", c)