# Source code for propertyestimator.properties.properties

    """
    Properties base API.
    """

    import uuid
    from enum import IntFlag, unique

    import numpy as np

    from propertyestimator import unit
    from propertyestimator.utils.serialization import TypedBaseModel

    @unique
    class PropertyPhase(IntFlag):
        """An enum describing the phase a property was collected in.
        """

        Undefined = 0x00
        Solid = 0x01
        Liquid = 0x02
        Gas = 0x04

        def __str__(self):
            """
            Returns
            ---
            str
                A string representation of the PropertyPhase enum
            """
            phases = '|'.join([phase.name for phase in PropertyPhase if self & phase])
            return phases

        def __repr__(self):
            """
            Returns
            ---
            str
                A string representation of the PropertyPhase enum
            """
            return str(self)

    class Source(TypedBaseModel):
        """Container class for information about how a property was measured / calculated.

        .. todo:: Swap this out with a more general provenance class.
        """

        def __getstate__(self): return {}

        def __setstate__(self, state): pass

    class MeasurementSource(Source):
        """Contains any metadata about how a physical property was measured by experiment.

        This class contains either the DOI and/or the reference, but must contain at
        least one as the observable must have a source, even if it was measured in lab.

        Attributes
        ----------
        doi : str or None, default None
            The DOI for the source, preferred way to identify for source
        reference : str
            The long form description of the source if no DOI is available, or more
            information is needed or wanted.
        """

        def __init__(self, doi='', reference=''):
            """Constructs a new MeasurementSource object.

            Parameters
            ----------
            doi : str or None, default None
                The DOI for the source, preferred way to identify for source
            reference : str
                The long form description of the source if no DOI is available, or more
                information is needed or wanted.
            """

            self.doi = doi
            self.reference = reference

        def __getstate__(self):

            return {
                'doi': self.doi,
                'reference': self.reference,
            }

        def __setstate__(self, state):

            self.doi = state['doi']
            self.reference = state['reference']

    class CalculationSource(Source):
        """Contains any metadata about how a physical property was calculated.

        This includes at which fidelity the property was calculated at (e.g Direct
        simulation, reweighting, ...) in addition to the parameters which were
        used as part of the calculations.

        Attributes
        ----------
        fidelity : str
            The fidelity at which the property was calculated
        provenance : dict of str and Any
            A dictionary containing information about how the property was calculated.
        """

        def __init__(self, fidelity=None, provenance=None):
            """Constructs a new CalculationSource object.

            Parameters
            ----------
            fidelity : str
                The fidelity at which the property was calculated
            provenance : dict of str and Any
                A dictionary containing information about how the property was calculated.
            """

            self.fidelity = fidelity
            self.provenance = provenance

        def __getstate__(self):

            return {
                'fidelity': self.fidelity,
                'provenance': self.provenance,
            }

        def __setstate__(self, state):

            self.fidelity = state['fidelity']
            self.provenance = state['provenance']

    class ParameterGradientKey:

        @property
        def tag(self):
            return self._tag

        @property
        def smirks(self):
            return self._smirks

        @property
        def attribute(self):
            return self._attribute

        def __init__(self, tag=None, smirks=None, attribute=None):

            self._tag = tag
            self._smirks = smirks
            self._attribute = attribute

        def __getstate__(self):

            return {
                'tag': self._tag,
                'smirks': self._smirks,
                'attribute': self._attribute
            }

        def __setstate__(self, state):

            self._tag = state['tag']
            self._smirks = state['smirks']
            self._attribute = state['attribute']

        def __str__(self):
            return f'tag={self._tag} smirks={self._smirks} attribute={self._attribute}'

        def __repr__(self):
            return f'<ParameterGradientKey {str(self)}>'

        def __hash__(self):
            return hash((self._tag, self._smirks, self._attribute))

        def __eq__(self, other):

            return (isinstance(other, ParameterGradientKey) and
                    self._tag == other._tag and
                    self._smirks == other._smirks and
                    self._attribute == other._attribute)

        def __ne__(self, other):
            return not self.__eq__(other)

    class ParameterGradient:

        @property
        def key(self):
            return self._key

        @property
        def value(self):
            return self._value

        def __init__(self, key=None, value=None):

            self._key = key
            self._value = value

        def __getstate__(self):

            return {
                'key': self._key,
                'value': self._value,
            }

        def __setstate__(self, state):

            self._key = state['key']
            self._value = state['value']

        def __str__(self):
            return f'key=({self._key}) value={self._value}'

        def __repr__(self):
            return f'<ParameterGradient key={self._key} value={self._value}>'

        def __add__(self, other):
            """
            Parameters
            ----------
            other: ParameterGradient
            """
            if not isinstance(other, ParameterGradient):
                raise ValueError('Only ParameterGradient objects can be added together.')

            elif other.key != self.key:
                raise ValueError('Only ParameterGradient objects with the same key can be added together.')

            return ParameterGradient(self.key, self.value + other.value)

        def __sub__(self, other):
            """
            Parameters
            ----------
            other: ParameterGradient
            """
            if not isinstance(other, ParameterGradient):
                raise ValueError('Only ParameterGradient objects can be subtracted.')

            elif other.key != self.key:
                raise ValueError('Only ParameterGradient objects with the same key can be subtracted.')

            return ParameterGradient(self.key, self.value - other.value)

        def __mul__(self, other):
            """
            Parameters
            ----------
            other: float, int, Quantity
            """

            if (not isinstance(other, float) and
                not isinstance(other, int) and
                not isinstance(other, unit.Quantity)):

                raise ValueError('ParameterGradient objects can only be multiplied by int\'s, '
                                 'float\'s or Quantity objects.')

            return ParameterGradient(self.key, self.value * other)

        def __rmul__(self, other):
            return self.__mul__(other)

        def __truediv__(self, other):
            """
            Parameters
            ----------
            other: float, int, Quantity
            """

            if (not isinstance(other, float) and
                not isinstance(other, int) and
                not isinstance(other, unit.Quantity)):

                raise ValueError('ParameterGradient objects can only be divided by int\'s, '
                                 'float\'s or Quantity objects.')

            return ParameterGradient(self.key, self.value / other)

        def __eq__(self, other):

            return (isinstance(other, ParameterGradient) and
                    self.key == other.key and
                    np.isclose(self.value, other.value))

    class PhysicalProperty(TypedBaseModel):
        """Represents the value of any physical property and it's uncertainty.

        It additionally stores the thermodynamic state at which the property
        was collected, the phase it was collected in, information about
        the composition of the observed system, and metadata about how the
        property was collected.
        """

        def __init__(self, thermodynamic_state=None, phase=PropertyPhase.Undefined,
                     substance=None, value=None, uncertainty=None, gradients=None, source=None):
            """Constructs a new PhysicalProperty object.

            Parameters
            ----------
            thermodynamic_state : ThermodynamicState
                The thermodynamic state that the property was measured in.
            phase : PropertyPhase
                The phase that the property was measured in.
            substance : Substance
                The composition of the substance that was measured.
            value: unit.Quantity
                The value of the measured physical property.
            uncertainty: unit.Quantity
                The uncertainty in the measured value.
            source: Source
                The source of this property.
            """
            self.id = str(uuid.uuid4())

            self.thermodynamic_state = thermodynamic_state
            self.phase = phase

            self.substance = substance

            self.value = value
            self.uncertainty = uncertainty

            self.gradients = []

            self.source = source

            self._metadata = {}

        def __getstate__(self):

            return {
                'id': self.id,

                'thermodynamic_state': self.thermodynamic_state,
                'phase': self.phase,

                'substance': self.substance,

                'value': self.value,
                'uncertainty': self.uncertainty,

                'gradients': self.gradients,

                'source': self.source,

                'metadata': self._metadata
            }

        def __setstate__(self, state):

            self.id = state['id']

            self.thermodynamic_state = state['thermodynamic_state']
            self.phase = state['phase']

            self.substance = state['substance']

            self.value = state['value']
            self.uncertainty = state['uncertainty']

            self.gradients = state['gradients']

            self.source = state['source']

            self._metadata = state['metadata']

        @property
        def temperature(self):
            """propertyestimator.unit.Quantity or None: The temperature at which the property was collected."""
            return None if self.thermodynamic_state is None else self.thermodynamic_state.temperature

        @property
        def pressure(self):
            """propertyestimator.unit.Quantity or None: The pressure at which the property was collected."""
            return None if self.thermodynamic_state is None else self.thermodynamic_state.pressure

        @property
        def metadata(self):
            """dict of str and Any: Additional metadata associated with this property, such as
            file paths to coordinate files or ...

            All property metadata will be made accessible to property estimation workflows.
            """
            return self._metadata

        @metadata.setter
        def metadata(self, value):
            self._metadata = value

        def set_value(self, value, uncertainty):
            """Set the value and uncertainty of this property.

            Parameters
            ----------
            value : propertyestimator.unit.Quantity
                The value of the property.
            uncertainty : propertyestimator.unit.Quantity
                The uncertainty in the properties value.
            """
            self.value = value
            self.uncertainty = uncertainty

        @staticmethod
        def get_default_workflow_schema(calculation_layer, options=None):
            """Returns the default workflow schema to use for
            a specific calculation layer.

            Parameters
            ----------
            calculation_layer: str
                The calculation layer which will attempt to execute the workflow
                defined by this schema.
            options: WorkflowOptions
                The options to use when setting up the default workflows.

            Returns
            -------
            WorkflowSchema
                The default workflow schema.
            """
            raise NotImplementedError()