Working with the TTO Collection window 


Algorithm:
  1. Load the TTO collection as shown in the next figure. ToposPro automatically loads all the .tto files from the TTO folder, so you may easily expand your library of topological types observed by copying new .tto files into ToposPro directory. IMPORTANT: if you have copied a new .tto file you must reload TTO collection (Clear it and Load again) to accept this file. Wait until the collection is loaded and the TTO collection window appears.



  2. In the upper list of the TTO Collection window you have all .tto files loaded together with the number of records in the files and the ranges of internal identifiers of topological types. In the example below a TTO collection of 8 databases with 1750670 examples is loaded (the number of records change frequently with updates). Any .tto database contains the information of underlying nets of crystal structures in a particular representation type (see Appendix 2 for definitions). Select one or several .tto names and press Create List button; in the bottom list you will get all examples of crystal structure topologies stored in the .tto files selected. This list contain RefCode of the crystal structure, topological type name as given in the TTD collection, periodicity of the underlying net (Dimen), degree of interpenetration (Z) that is equal to 1 for non-interpenetrating nets and the representation type.



  3. Right-click in the list, select all records and save RefCodes or the whole table in the files RefCodes.gcd or Table.txt, respectively, that are located in the /TTO folder. You may order the table by any column by clicking its header.



Exercise: determine the topology of your own structure simplified according to one of algorithms from Module 4. Check that the topology of RESORA13 is indeed cds single: Could you think of a different representation? Try to describe it as 3-c utp.

Answer: The cds topology for the structure RESORA13 can be obtained according to standard representation (see Module 4, Task 1, Example 2; nodes of the underlying net correspond to H-bonded resorcinol molecules), but to get the utp net you should use Simplify Adjacency Matrix (see Module 4, Task 2, Example 2) procedure to remove all 0-, 1-, and 2-c atoms that are connected with hydrogen and valence bonds. In the first case each resorcinol molecule is a node of the underlying cds net and in the second case we have dimers isolated with H-bonds.

What should you do if you have got a topology unknown to ToposPro? Read Appendix 6!

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