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How to use CStruct

The methods supplied by the class TCTab range from basic routines for building structures to algorithms for doing a substructure search or for calculating several structural or topological parameters.

All routines of the class TCTab are based on a connection table. This connection table primarily holds only non-hydrogen atoms although hydrogen atoms could be added arbitrarily without disturbing the functionality of these routines. Thus, the default maximum number of atoms (63) of a connection table is rather generous and provides enough room to handle most of the organic and inorganic structures. The user should be aware of this restriction especially when he/she intends to use CSTRUCT for handling proteins or polymers. These problems would be handled better by other paradigms of structural description (e.g. the amino acids or monomers should act as smallest components).

The unit CSTRUCT puts, as does any other real world software, some formal restrictions on the structures to be handled. Most of these restrictions are defined explicitly by global constants and therefore can be adjusted easily to the needs of the user. However, the only restriction which is built in implicitly is the maximum number of non-hydrogen atoms per connection table (cf. global parameter 'MaxLengCTab'). This parameter must not exceed the value 255 since the coding of the bonds is stored in byte-wide values.

Last Update: 2013-Mai-15