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Parameter

Parameter

Bases: UUIDBaseNode

Definition

A parameter is an input value to an algorithm.

Difference between Parameter and Condition

For typical computations, the difference between parameter and condition lies in whether it changes the thermodynamic state of the simulated system: Variables that are part of defining a thermodynamic state should be defined as a condition in a parent node.

Therefore, number and volume need to be listed as conditions while boundaries and origin are parameters of ensemble size

Attributes
attribute type example description required vocab
key str key for identifier True True
value Any value True
unit str unit for parameter
JSON Representation
{
   "key":"update_frequency",
   "node":["Parameter"],
   "unit":"1/second",
   "value":1000.0
   "uid":"_:6af3b3aa-1dbc-4ce7-be8b-1896b375001c",
   "uuid":"6af3b3aa-1dbc-4ce7-be8b-1896b375001c",
}
Valid Parent Nodes
Valid sub-objects
  • None
Source code in cript/nodes/subobjects/parameter.py 
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class Parameter(UUIDBaseNode):
    """
    ## Definition

    A [parameter](https://pubs.acs.org/doi/suppl/10.1021/acscentsci.3c00011/suppl_file/oc3c00011_si_001.pdf#page=25)
    is an input value to an algorithm.

    ???+ note "Difference between `Parameter` and `Condition`"
        For typical computations, the difference between
        parameter and condition lies in whether it changes the thermodynamic state of the simulated
        system: Variables that are part of defining a thermodynamic state should be defined as a condition
        in a parent node.

        Therefore, `number` and `volume` need to be listed as conditions while
        `boundaries` and `origin` are parameters of ensemble size

    ## Attributes
    | attribute | type | example | description        | required | vocab |
    |-----------|------|---------|--------------------|----------|-------|
    | key       | str  |         | key for identifier | True     | True  |
    | value     | Any  |         | value              | True     |       |
    | unit      | str  |         | unit for parameter |          |       |


    ## JSON Representation
    ```json
    {
       "key":"update_frequency",
       "node":["Parameter"],
       "unit":"1/second",
       "value":1000.0
       "uid":"_:6af3b3aa-1dbc-4ce7-be8b-1896b375001c",
       "uuid":"6af3b3aa-1dbc-4ce7-be8b-1896b375001c",
    }
    ```

    ---
    ## Valid Parent Nodes
    * [Algorithm](../algorithm)

    ## Valid sub-objects
    * `None`

    ---
    """

    @dataclass(frozen=True)
    class JsonAttributes(UUIDBaseNode.JsonAttributes):
        key: str = ""
        value: Optional[Number] = None
        # We explicitly allow None for unit here (instead of empty str),
        # this presents number without physical unit, like counting
        # particles or dimensionless numbers.
        unit: Union[str, None] = None

    _json_attrs: JsonAttributes = JsonAttributes()

    # Note that the key word args are ignored.
    # They are just here, such that we can feed more kwargs in that we get from the back end.
    @beartype
    def __init__(self, key: str, value: Number, unit: Optional[str] = None, **kwargs):
        """
        create new Parameter sub-object

        Parameters
        ----------
        key : str
            Parameter key must come from [CRIPT Controlled Vocabulary](https://app.criptapp.org/vocab/parameter_key)
        value : Union[int, float]
            Parameter value
        unit : Union[str, None], optional
            Parameter unit, by default None

        Examples
        --------
        >>> import cript
        >>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")

        Returns
        -------
        None
            create Parameter sub-object
        """
        super().__init__(**kwargs)
        self._json_attrs = replace(self._json_attrs, key=key, value=value, unit=unit)
        self.validate()

    @classmethod
    def _from_json(cls, json_dict: dict):
        # TODO: remove this temporary fix, once back end is working correctly
        try:
            json_dict["value"] = float(json_dict["value"])
        except KeyError:
            pass
        return super(Parameter, cls)._from_json(json_dict)

    @property
    @beartype
    def key(self) -> str:
        """
        Parameter key must come from the [CRIPT Controlled Vocabulary](https://app.criptapp.org/vocab/parameter_key)

        Examples
        --------
        >>> import cript
        >>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")
        >>> my_parameter.key = "damping_time"

        Returns
        -------
        str
            parameter key
        """
        return self._json_attrs.key

    @key.setter
    @beartype
    def key(self, new_key: str) -> None:
        """
        set new key for the Parameter sub-object

        Parameters
        ----------
        new_key : str
            new Parameter key

        Returns
        -------
        None
        """
        new_attrs = replace(self._json_attrs, key=new_key)
        self._update_json_attrs_if_valid(new_attrs)

    @property
    @beartype
    def value(self) -> Optional[Number]:
        """
        Parameter value

        Examples
        --------
        >>> import cript
        >>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")
        >>> my_parameter.value = 1

        Returns
        -------
        Union[int, float, str]
            parameter value
        """
        return self._json_attrs.value

    @value.setter
    @beartype
    def value(self, new_value: Number) -> None:
        """
        set the Parameter value

        Parameters
        ----------
        new_value : Union[int, float, str]
            new parameter value

        Returns
        -------
        None
        """
        new_attrs = replace(self._json_attrs, value=new_value)
        self._update_json_attrs_if_valid(new_attrs)

    @property
    @beartype
    def unit(self) -> Union[str, None]:
        """
        Parameter unit

        Examples
        --------
        >>> import cript
        >>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")
        >>> my_parameter.unit = "gram"

        Returns
        -------
        str
            parameter unit
        """
        return self._json_attrs.unit

    @unit.setter
    @beartype
    def unit(self, new_unit: str) -> None:
        """
        set the unit attribute for the Parameter sub-object

        Parameters
        ----------
        new_unit : str
            new Parameter unit

        Returns
        -------
        None
        """
        new_attrs = replace(self._json_attrs, unit=new_unit)
        self._update_json_attrs_if_valid(new_attrs)

key: str property writable

Parameter key must come from the CRIPT Controlled Vocabulary

Examples:

>>> import cript
>>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")
>>> my_parameter.key = "damping_time"

Returns:

Type Description
str

parameter key

unit: Union[str, None] property writable

Parameter unit

Examples:

>>> import cript
>>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")
>>> my_parameter.unit = "gram"

Returns:

Type Description
str

parameter unit

value: Optional[Number] property writable

Parameter value

Examples:

>>> import cript
>>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")
>>> my_parameter.value = 1

Returns:

Type Description
Union[int, float, str]

parameter value

__init__(key, value, unit=None, **kwargs)

create new Parameter sub-object

Parameters:

Name Type Description Default
key str

Parameter key must come from CRIPT Controlled Vocabulary

 required
value Union[int, float]

Parameter value

 required
unit Union[str, None], optional

Parameter unit, by default None

 None

Examples:

>>> import cript
>>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")

Returns:

Type Description
None

create Parameter sub-object
Source code in cript/nodes/subobjects/parameter.py 
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@beartype
def __init__(self, key: str, value: Number, unit: Optional[str] = None, **kwargs):
    """
    create new Parameter sub-object

    Parameters
    ----------
    key : str
        Parameter key must come from [CRIPT Controlled Vocabulary](https://app.criptapp.org/vocab/parameter_key)
    value : Union[int, float]
        Parameter value
    unit : Union[str, None], optional
        Parameter unit, by default None

    Examples
    --------
    >>> import cript
    >>> my_parameter = cript.Parameter("update_frequency", 1000.0, "1/second")

    Returns
    -------
    None
        create Parameter sub-object
    """
    super().__init__(**kwargs)
    self._json_attrs = replace(self._json_attrs, key=key, value=value, unit=unit)
    self.validate()