ToposPro is a program package for comprehensive analysis of geometrical and topological properties of periodic structures (crystals, networks, tilings). ToposPro was tailored to process large samples of crystallographic data and to find correlations between structure parameters. Two main principles characterize the ToposPro philosophy:

The first principle is provided in ToposPro with a set of applied programs, unique algorithms and methods of crystallochemical analysis. The second principle is realized as the ToposPro database management system (DBMS) that supports various kinds of crystallographic databases and allows the researcher to compose his own data samples for a subsequent computer analysis. DBMS is integrated to the applied programs with a user-friendly interface. All ToposPro methods can be subdivided into two groups: geometrical and topological. The first group is realized in the programs DiAn and IsoCryst and covers routine geometrical calculations (distances, angles, RMS planes, etc.) as well as visualization of crystal structures. The second group includes a number of procedures for studying the connectivity properties of the whole crystal space; they gave origin to the name TOPOS thus declaring the main destination of the package. Most of the topological procedures are gathered in the programs AutoCN and ADS. One more set of methods, being formally geometrical, connects these two groups together. These are the methods of the program Dirichlet intended for construction of the Voronoi partition of the crystal space. They were described in detail in a special review and require merely the initial crystallographic data to restore the crystal space connectivity. The crystal space is represented as a union of convex polyhedral atomic domains, and any face of any domain is shared between strictly two domains. Thus, any Voronoi polyhedron face corresponds to an atomic contact to be classified as valence, non-valence (H bond, specific, or van der Waals), or not bonding according to additional geometrical criteria. Having the crystal space connected in this way we can apply the ToposPro topological methods.

Classes of crystal structures and chemical compounds, for which ToposPro is designed to work:

Crystallochemical tasks that can be solved with ToposPro

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