In order to promote accountability and traceability, JThermodynamicsCloud keeps all preliminary data and supplementary data needed in the creation of the final fundamental data (see Fundamental Data for details) that is used in the calculations. For example, when a particular Benson rule is needed for a particular species, the Benson rule refers to an object in the fundamental dataset. However, included with the information in this catalog object is a link to the objects, either directly or through transactions, that were used to create this final fundamental dataset object.
If the creation of a final fundamental dataset component involves several steps, such as reading in from a source file, these sets are related and thus grouped by a common label. Preliminary catalog objects with the same label, even if the catalog objects are of a different type, would signal that they were created together and are related. This labeling also includes the transactions that were needed to produce these objects.
In the case of reading in from a source file, there are two preliminary transactions that have to be performed before the final fundamental data catalog object is created. First, the file is uploaded to the data storage. With this transaction, there is one preliminary catalog object having the information about the source file, including where it is stored. The second transaction is dividing this source file into individual blocks, where each block is a single component. Thus, with this transaction, which has the first transaction as a prerequisite. a set of preliminary catalog objects are created. Since these two transactions, and the corresponding sets of catalog objects that were generated, have the same label, it can be seen that they are related. In fact, since the second transaction has the same label as the first transaction, finding the first transaction is simplified. It is the only one of that type, meaning uploading of files, with that label.
This is a label which groups supplementary or preliminary data (and their corresponding transactions) together.
For example, when uploading a fundamental data source file, there are two steps which produce preliminary data. The first is the actual uploading the file to the file storage. The soource file is copied to the file storage. The catalog object holds the information about this file, including its location. The transaction, pointing to catalog object is also created. The source file holds several pieces of the fundamental data source, for example, it could hold a set of Benson rules or a set of symmetry definitions. The next step is the parsing of this source file into blocks where each block is the source of one piece of fundamental data, for example, one Benson rule or one symmetry definition. This step produces one catalog object for each block and one transaction object. All of these objects are collected in a hierarchy under the 'Unique Generic Label' in the setup.
As an added note, for example, the entire set of Benson rules, or any fundamental dataset, can be created using several sets of preliminary data. Or for example, if it is found that more fundamental data is needed, such as addtional Benson rules for another structural group, then this new data would be read in using another 'Unique Generic Label'.
Under this label is a complete set of fundamental data objects to be used for the calculation. This is the label that is used by the dataset collection to point to the set that should be used in that calculation. A single fundamental dataset can be generated by several sets of supplement or preliminary data. A particular dataset compoenent, such as Benson rules, can have several datasets, each with its label. For example, if a new set of Benson rules is to be created, the older dataset version exists and can still be accessed, for example for comparison.