CCPN Data Standard
The CCPN Data Model for macromolecular NMR is a framework for storing all data needed for macromolecular NMR spectroscopy from the initial experimental data to the final structure validation. It serves as the underpinning for CcpNmr and other programs, for exchange of data between programs, for storage, data harvesting, and database deposition. For a precise view of the model contents the best place to go is the Python API documentation, with its associated diagrams.
The data model proper is an abstract description of the relevant data and their relationships. From this CCPN autogenerates documentation, and subroutine libraries in Python, Java, and C, with XML file or relational database storage. See the Memops Generation Machinery page for details.
The figure shows the part of the model describing Macromolecular coordinates, as might be stored in a PDB file with multiple models. The StructureEnsembles contain Chains, which contain Residues which contain Atoms, which containCoords. StructureEnsembles also contain Models, and the link between Coords and Models define which coordinates belong to which model. The text within the boxes are object attributes and selected methods.
About the CCP Data Model
The CCPN Data Model for macromolecular NMR is intended to cover all data needed for macromolecular NMR spectroscopy from the initial experimental data to the final validation. It serves for exchange of data between programs, for storage, data harvesting, and database deposition. The data model proper is an abstract description of the relevant data and their relationships - it is implemented in the modelling language UML. From this CCPN autogenerates interfaces (APIs) for various languages, format description and I/O routines, and documentation.
The structure of the data model, of the data access APIs in various languages, and of the XML files and databases that store the data, closely parallel each other. The best documentation can be found for the CCPN Python API,
Documentation