The procedure for normalizing the unit cell parameters by its volume, crystal density and average interatomic distance has been added. It can be useful when you compare different structures with each other.
The ability to add and edit custom atom labels has been implemented in the ToposPro. These labels can be loaded from a CIF file when importing a crystal structure.
A new powerful method of simplifying the structure is implemented. It performs the partitioning of the structure into clusters using "junction atoms".
To convert model nets into real structures, automatic scaling of the metric parameters of the net by a given coefficient is added: Auto Determine/Scale Unit Cell.
Floating error of saving the structure image to a graphic file is fixed for the Win64 version of the ToposPro.
An option for restriction of the number of generated nets by the number of independent atoms is added to the Generate Representations procedure.
ToposPRO 188.8.131.52 (Release date: 27 March 2020, update date: 27 March 2020)
New method of cluster simplification is realized. Now ToposPro can unite the parts of ligands when they are split in the Cluster simplification mode. The user may specify the Ligand Atoms in the ADS options (Nm by default) and the molecules composed by these atoms will not be split into pieces (this is Full Molecule cluster simplification). If this line is empty, the old method of cluster simplification will be applied.
The charge balance of the compound is displayed in the Structure Data window.
The oxidation states of atoms are now output to the CIF file.
New features for working with the TTT collection were added.
All fragments that were found when searching for a subgraph can now be saved in GPH files.
ToposPRO 184.108.40.206 (Release date: 09 June 2019, update date: 09 June 2019)
New features for working with databases TTM, TTL and TTN are added.
The full versions of the TTT tile and zeolite net databases are included in the distribution package.
New topologies have been added to the idealnet database and to free-of-charge TTD collections.
Demo versions of TTN-collection and databases for the program StatPack are updated.
ToposPRO 220.127.116.11 (Release date: 27 March 2019, update date: 05 June 2019)
Freeware topological collections updated. The bugs of writing the image structure to the file are fixed.
ToposPRO 18.104.22.168 (Release date: 19 February 2019, update date: 22 March 2019)
Export from ToposPro format to text files has been improved and expanded.
ToposPRO 22.214.171.124 (Release date: 31 January 2019, update date: 31 January 2019)
The bugs are fixed in the output of the adjacency matrix with pseudo-atoms (centers of the structure voids, centroids of molecular fragments) to the CIF format. The AutoCN has now an option to extend already computed adjacency matrix with new contacts, which can also be found by another AutoCN method. ToposPro database format has been changed to be compatible with the PDF4 database.
ToposPRO 126.96.36.199 (Release date: 16 November 2018, update date: 16 November 2018)
The format of saving the adjacency matrix to a CIF-file has been changed.
ToposPRO 188.8.131.52 (Release date: 8 October 2018, update date: 24 October 2018)
The recognition of the space symmetry group is improved when the CIF-file is read.
ToposPRO 184.108.40.206 (Release date: 3 August 2018, update date: 3 August 2018)
The possibilities of the procedure "Generate Representations" were extended.
ToposPRO 220.127.116.11 (Release date: 4 May 2018, update date: 18 June 2018)
The change in the color of the interatomic bonds in the wire model was added to the IsoCryst options.
ToposPRO 18.104.22.168 (Release date: 2 February 2018, update date: 05 March 2018)
Some improvements have been made to the interface of the ToposPro program.
The list of pseudoatoms used to underlying nets is expanded.
Loading of TTO-collections is substantially accelerated.
ToposPRO 22.214.171.124 (Release date: 3 October 2017, update date: 1 November 2017)
Generation of symmetry subgroups is substantially accelerated.
ToposPRO 126.96.36.199 (Release date: 1 August 2017, update date: 25 September 2017)
The write errors of adjacency matrix of voids was corrected.
ToposPRO 188.8.131.52 (Release date: 17 July 2017)
The result of the standard simplification by the ADS program is changed; now in the record in the database "_c" contains not only the underlying net, but also the original crystal structure; the adjacency matrix format became similar to the dual net obtained by the tiling method;
The calculation of integral characteristics of Voronoi polyhedra for atoms in molecular fragments is added;
Saving/reading the adjacency matrix in/from CIF file is added;
Visualization of the electron density calculated with the VASP package is implemented in the IsoCryst module;
The possibility of searching for a subgraph containing non-valence contacts is added.
ToposPRO 184.108.40.206 (Release date: 31 January 2017)
IsoCryst: The procedure of generating all symmetrically equivalent rings by the command Select/Multiply is implemented.
ToposPRO 220.127.116.11 (Release date: 18 November 2016)
Now you can save the adjacency matrix of structure in CIF-file.
ToposPRO 18.104.22.168 (Release date: 9 September 2016)
Dirichlet: New features are added to the calculation of the adjacency matrix of voids.
ToposPRO 22.214.171.124 (Release date: 15 August 2016)
Dirichlet: The algorithm for calculating the adjacency matrix of voids is improved.
IsoCryst: The projection control commands are added to the tool "Magic Wand":