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TORIS

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ADS (Automatic Description of Structure) 


Computes topological parameters of atomic and molecular networks, performs topological classification, determines structural groups, builds tilings.
  • determines structural groups (atoms, ligands, molecules, clusters, rods, layers, frameworks) and simplifies the initial atomic network to an underlying net;
  • determines the topology of structural groups and the coordination types of ligands;
  • computes molecular coordination numbers and analyzes topology of molecular packings;
  • computes topological indices for the crystal structure network;
  • assigns topological type to the underlying net and builds the TTD collection;
  • detects different kinds of entanglements (interpenetration, polycatenation, polythreading, self-catenation) and classifies them;
  • builds tiles and tilings, determines topological types of tiles and builds the library of the topological types of tiles.
The program ADS uses the adjacency matrix computed by the AutoCN program and realizes the representation of a crystal structure as a finite quotient graph. This approach allows one to store and analyze the topology of a crystal structure as a whole.


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