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


"""
A module to perform experimental thermochemical data analysis.
"""


__author__ = "Shyue Ping Ong"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "0.1"
__maintainer__ = "Shyue Ping Ong"
__email__ = "shyuep@gmail.com"
__date__ = "Jun 10, 2012"


from pymatgen.core.composition import Composition

STANDARD_TEMP = 298.0


class ThermoData:
    """
    A object container for an experimental Thermochemical Data.
    """

    def __init__(
        self,
        data_type,
        cpdname,
        phaseinfo,
        formula,
        value,
        ref="",
        method="",
        temp_range=(298, 298),
        uncertainty=None,
    ):
        """
        Args:
            data_type: The thermochemical data type. Should be one of the
                following: fH - Formation enthalpy, S - Entropy,
                A, B, C, D, E, F, G, H - variables for use in the various
                quations for generating formation enthaplies or Cp at
                various temperatures.
            cpdname (str): A name for the compound. For example, hematite for
                Fe2O3.
            phaseinfo (str): Denoting the phase. For example, "solid", "liquid",
                "gas" or "tetragonal".
            formula (str): A proper string formula, e.g., Fe2O3
            value (float): The value of the data.
            ref (str): A reference, if any, for the data.
            method (str): The method by which the data was determined,
                if available.
            temp_range ([float, float]): Temperature range of validity for the
                data in Kelvin. Defaults to 298 K only.
            uncertainty (float):
                An uncertainty for the data, if available.
        """
        self.type = data_type
        self.formula = formula
        self.composition = Composition(self.formula)
        self.reduced_formula = self.composition.reduced_formula
        self.compound_name = cpdname
        self.phaseinfo = phaseinfo
        self.value = value
        self.temp_range = temp_range
        self.method = method
        self.ref = ref
        self.uncertainty = uncertainty

    @classmethod
    def from_dict(cls, d):
        """
        Args:
            d (dict): Dict representation

        Returns:
            ThermoData
        """
        return ThermoData(
            d["type"],
            d["compound_name"],
            d["phaseinfo"],
            d["formula"],
            d["value"],
            d["ref"],
            d["method"],
            d["temp_range"],
            d.get("uncertainty", None),
        )

    def as_dict(self):
        """
        Returns: MSONable dict
        """
        return {
            "@module": self.__class__.__module__,
            "@class": self.__class__.__name__,
            "type": self.type,
            "formula": self.formula,
            "compound_name": self.compound_name,
            "phaseinfo": self.phaseinfo,
            "value": self.value,
            "temp_range": self.temp_range,
            "method": self.method,
            "ref": self.ref,
            "uncertainty": self.uncertainty,
        }

    def __repr__(self):
        props = [
            "formula",
            "compound_name",
            "phaseinfo",
            "type",
            "temp_range",
            "value",
            "method",
            "ref",
            "uncertainty",
        ]
        output = ["{} : {}".format(k, getattr(self, k)) for k in props]
        return "\n".join(output)

    def __str__(self):
        return "{}_{}_{} = {}, Valid T : {}, Ref = {}".format(
            self.type,
            self.formula,
            self.phaseinfo,
            self.value,
            self.temp_range,
            self.ref,
        )
