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TORIS

History 


The ToposPro program package has being developed since 1989 by Prof. Vladislav A. Blatov (Samara State University) under the name TOPOS. Within 1989-2005, the second TOPOS author, Dr. Alexander P. Shevchenko (SSU), created the TOPOS IsoCryst, Dirichlet, and StatPack programs as well as a part of the Database Management System (DBMS). Since 2013 Dr.A.P. Shevchenko is again in the TOPOS team and now elaborates ToposPro. Within 1989-1998, Prof. Victor N. Serezhkin (SSU) actively participated in discussions of the TOPOS methods relating to use of atomic Voronoi partition of the crystal space. Since 2003 the topological algorithms of TOPOS have been developing with essential contribution and stimulation of Prof. Davide M. Proserpio (University of Milan). Some procedures in TOPOS were written by Vladimir A. Pol'kin and Maxim V. Peskov (SSU).

During 1989-2000 TOPOS was developed as a MS DOS application written in Borland Pascal (versions 1.0, 2.0) with using Turbo Vision library (versions 3.0, 3.1 and 3.2). Version TOPOS 3.2 was supported until 2005. In 2000, Prof. Vladislav A. Blatov and Dr. Alexander P. Shevchenko started to develop version TOPOS 4.0 as a Windows-based application programmed with Borland Delphi. In 2005, it covered all abilities of the MS DOS version and since that time TOPOS 4.0 has being distributed for free. In 2007, the project of the TOPOS topological collections (i.e. sets of databases containing the information on topological properties of crystal structures) was launched. Now six types of collections are supported (TTD, TTO, TTR, TTL, TTM, TTN).

The history of the TOPOS methods is rather strictly subdivided into two parts: in 1989-2000 the geometrical methods based on atomic and molecular Voronoi polyhedra were mainly developed in the programs IsoCryst, Dirichlet, and ADS, while since 2000 the topological approaches began to be implemented and realized in the ADS program. The geometrical methods allowed estimating form, size, and coordination number of atoms and molecules and were important for developing the topological part. These methods are used to determine the connectivity of crystal structure within the AutoCN program. The AutoCN methods were permanently being improved and now the most universal method Domains developed in 2013-2015 is used by default. The Voronoi approach was also used to develop the method of determination of migration paths in solid electrolytes (2006-2007).

The TOPOS topological methods come from 1991 when the labeled quotient graph approach was applied for the first time to represent the adjacency matrix of crystal structure. They started to intensively developed in 2000, when the program IsoTest was created that allowed to compare the overall topologies of different crystal structures. At that time, only coordination sequences were used as topological indices to discriminate the overall topologies. The other indices, circuits, rings, and strong rings, were introduced within 2003-2005. In the same period, the main algorithms to analyze entanglements were implemented. In 2006-2007, the tiling approach was developed, which extended the TOPOS methods to microporous compounds. Simultaneously, the group-subgroup relations were implemented and special procedures to generate subnets were developed. In 2008, a very important procedure of searching for any finite fragment in infinite periodic network was written. In 2009, the nanocluster approach was proposed and intensive exploration of intermetallic compounds started. In 2012, the algorithm to analyze topology of polynuclear coordination compounds was proposed and the Hopf ring net approach was implemented to classify the entanglements in crystal structures.

In 2014, we declared a new stage of development of the TOPOS software and databases within a new brand ToposPro. Since 2014, two ToposPro versions, 32-bit and 64-bit, are supported on the Embarcadero Delphi platform. In addition to the local ToposPro version, we started to elaborate a number of new on-line services as well as a prototype of an expert system, which we hope will make the topological methods more popular in the crystallographic community.


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