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Exceptions

NasapNetError

Source code in src/nasap_net/exceptions.py 
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class NasapNetError(Exception):
    pass

IncompleteReactionClassifierError

Raised by user-defined classification functions when a reaction cannot be classified due to incomplete rules.

Users should raise this exception at branches that are expected to be unreachable.

Parameters:

Name Type Description Default
reaction Reaction

The reaction that could not be classified.

 required
error_id str

Identifier to distinguish multiple raise points within the same classification function.

 None

Examples:

>>> def classify_reaction(reaction):
...     if reaction.leaving_kind == 'X':
...         if reaction.entering_kind == 'L':
...             return '1f'
...         else:
...             raise IncompleteReactionClassifierError(
...                 reaction, error_id="case_X_other"
...             )
...     else:
...         raise IncompleteReactionClassifierError(
...             reaction, error_id="case_not_X"
...         )
Source code in src/nasap_net/reaction_classification/exceptions.py 
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class IncompleteReactionClassifierError(Exception):
    """
    Raised by user-defined classification functions when a reaction
    cannot be classified due to incomplete rules.

    Users should raise this exception at branches that are expected
    to be unreachable.

    Parameters
    ----------
    reaction : Reaction
        The reaction that could not be classified.

    error_id : str, optional
        Identifier to distinguish multiple raise points within the same
        classification function.

    Examples
    --------
    >>> def classify_reaction(reaction):
    ...     if reaction.leaving_kind == 'X':
    ...         if reaction.entering_kind == 'L':
    ...             return '1f'
    ...         else:
    ...             raise IncompleteReactionClassifierError(
    ...                 reaction, error_id="case_X_other"
    ...             )
    ...     else:
    ...         raise IncompleteReactionClassifierError(
    ...             reaction, error_id="case_not_X"
    ...         )
    """

    def __init__(self, reaction: Reaction, error_id: str | None = None):
        self.reaction = reaction
        self.error_id = error_id

        message = "Incomplete reaction classification rule"
        if error_id is not None:
            message += f" (error_id={error_id})"

        super().__init__(message)

    def __str__(self):
        base = super().__str__()
        return f"{base} | reaction: {self.reaction}"