.. _`Overview`: Overview =================================================================================================== Currently Nautilus provides only a very minimal set of shared utilities, essentially pieces that were originally written for `Singe`_ but were identified as being potentially useful to `SuNRe`_. The goal is to further develop the capabilities of Nautilus and provide new features that will be more widely useful, while also supporting its shared code goal for atomic and nuclear applications. .. _Singe: https://xcap.re-pages.lanl.gov/ec/singe .. _SuNRe: https://xcap.re-pages.lanl.gov/ec/sunre Nautilus makes use of common terms and symbols for atomic nuclei, which are summarized `here`_. .. _`here`: nuclei.html SZA --------------------------------------------------------------------------------------------------- An SZA is a way to denote a particular nuclide. Due to its use in various data libraries, such as the Nuclear Data Interface (NDI), the SZA is common in many codes. An SZA is an integer value, defined as .. math:: \text{SZA} = S * 1{,}000{,}000 + Z * 1{,}000 + A Nautilus provides the ``SZA`` class, which stores the SZA value and provides the following accessors: - ``A()`` -- the atomic mass number - ``N()`` -- the neutron number - ``S()`` -- the metastable index - ``Z()`` -- the atomic number It also provides the following additional operations: - explicit cast to an integer value - all comparison operators: ``<``, ``<=``, ``==``, ``!=``, ``>=``, ``>``; comparison is ordered first by :math:`Z`, then by :math:`A` for nuclides with the same :math:`Z` value, then by :math:`S` for nuclides with the same :math:`Z` and :math:`A` values Nuclide --------------------------------------------------------------------------------------------------- The ``Nuclide`` class is based on the ``Isotope`` class from Singe. For compatibility there is an alias called ``Isotope`` in Nautilus, but it is deprecated. The ``Nuclide`` class consists of an SZA and a mass, providing a slightly more detailed description of the nuclide in question. It provides the following accessors: - ``A()`` -- the atomic mass number - ``N()`` -- the neutron number - ``S()`` -- the metastable index - ``Z()`` -- the atomic number - ``sza()`` -- the ``SZA`` instance identifying the nuclide - ``mass()`` -- the mass of the nuclide The ``Nuclide`` class also provides all comparison operators, ordered the same as the ``SZA`` class. Nautilus also provides the streaming operator for a ``Nuclide``, providing a simple way to print values. IndexedNuclide --------------------------------------------------------------------------------------------------- The ``IndexedNuclide`` class is based on the ``ReactionIsotope`` class from Singe. For compatibility there is an alias called ``ReactionIsotope``, but it is deprecated. The ``IndexedNuclide`` class extends the ``Nuclide`` class, additionally adding an index so that information related to this nuclide can be accessed from arrays, so long as those arrays are ordered consistently. In addition to the accessors and operators provided by ``Nuclide``, the ``IndexedNuclide`` class adds the ``index()`` accessor, which returns the index. Zaid Tools --------------------------------------------------------------------------------------------------- The ``zaid_tools.hpp`` header file provides some useful tools for parsing zaids, which are identifiers used by NDI. This header is likely to be superceded by a more extensive family of tools in future versions of Nautilus. Additionally, the names in this header are not always consistent and correct, as names were in some cases chosen for compatibility with legacy codes rather than based on a detailed understanding of the naming conventions and motivations behind certain formats. The ``chemsym_to_zaid`` function accepts a string in a format known as the "chemsym" format, because it is related to (but not the same as) the IUPAC chemical symbol. It currently only handles a subset of the full chemsym format. Given a chemsym, it will return an integer with the corresponding SZA value. The names "zaid" and "SZA" were incorrectly used interchangeably when this function was initially written. The ``half_reaction_zaid_to_chemsym_list`` function accepts a string consisting of either the products or reactants of a reaction, written in the format expected for NDI reaction zaids. It will parse the string and return a ``std::vector`` of strings in the chemsym format. In practice, this is not fully consistent with the chemsym format, because there was some early confusion about the distinction between two related formats. The ``append_zaids`` function combines the ``half_reaction_zaid_to_chemsym_list`` and ``chemsym_to_zaid`` functions, taking a string listing the products or reactants of a reaction and returning a ``std::vector`` of SZA values, with repeated entries deduplicated. The ``get_reactant_zaids`` function accepts an NDI reaction zaid as a string, identifies the substring with the reactants, then calls ``append_zaids`` and returns the resulting list of integer SZA values. The ``get_product_zaids`` function is the same, but it will extract and parse the list of reaction products instead of the reactants. The ``get_nuclide_zaids`` function is similar, but it returns the list of all reactants and reaction products.