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Connection Table


The connection table is the central data structure which is used to store and manipulate the molecular structures within the unit CSTRUCT. The connection table consists of two parts: (1) some parameters common to a molecule, such as the name of the structure, and (2) an array of atomic records which store the detailed description of each atom in the structure. All these data structures are embedded into the class TCTab which forms the foundation of all structure handling.

Each entry of the information on a single atom is defined by the data type CtElem which is a record and holds the following information: The atomic number, a flag which is used internally, the atomic attributes, the charge of the atom, the list of connections, the type of this connections and graphic coordinates which indicate the position of this atom for a graphical display of the molecular structure.



Last Update: 2012-Oct-20