Release notes 

ToposPRO (Release date: 22.02.2024, update date: 22.02.2024)

Calculation and storage of charges of structural units in the database when simplifying the structure are added.

Saving volume, surface area and G3 of tiles in the TTT collection.

Saving molecular fragments in the TTL,TTM,TTN,TTT collection for all detected examples.

Topology determination based on the node color and type is implemented.

The procedure for calculating the instability of intermetallic compounds is improved.

A new method for generating supernets is developed.

Problems with writing statistically disordered structures to a CIF file are fixed.

Bug fixes.

ToposPRO (Release date: 12.09.2023, update date: 12.09.2023)

Calculation and output to the knowledge base of the geometric criterion for the instability of the crystal structure of the intermetallic compound and its individual atoms have been added.

The capabilities of the procedures for renaming atoms and generating fragments of the crystal structure have been expanded.

The output of atoms to the knowledge base in the presence of statistical disorder in the crystal structure has been corrected.

Bug fixes.

ToposPRO (Release date: 20.01.2023, update date: 20.01.2023)

The tiling algorithm has been improved.

Export and import of the data on the structure connectivity have been implemented for CIF 1.1 and CIF 2.0 formats (see IUCr Topology CIF dictionary).

The algorithm for calculating the disbalance of charges in ionic compounds has been improved.

Working with memory has been optimized.

Bug fixes.

ToposPRO (Release date: 14.09.2022, update date: 14.09.2022)

The names of tags for storing topological information in a CIF file have been updated, according to the set approved by IUCr.

Bug fixes.

ToposPRO (Release date: 15.07.2022, update date: 15.07.2022)

Topological collections are now allocated in separate directories.

An abbreviation for ToposPro topology names has been added (for example, instead of the name 12,12,12,13,13T1, a shorter name 12^3,13^2T1 is now used).

The topology of complex structural groups that are represented by their centroids in the ADS simplification can now be recognized with the TTL/TTM collections and the codes of the groups will be indicated as labels of the corresponding pseudo-atoms. For monatomic fragments the labels contain the names and crystallographic indices of the corresponding atoms.

ToposPRO (Release date: 30.11.2021, update date: 12.01.2022)

Bugs have been fixed when working with structures in which the positions of atoms are partially occupied.

The list of atom dummies has been expanded for calculating topological representations of complex crystal structures.

New topological library, Topological Types of Polyhedra (TTP Collection) has been added to classify topologies of polyhedra.

The Domains algorithm has been improved; new options have been added to the AutoCN program.

ToposPRO (Release date: 18.09.2021, update date: 18.09.2021)

The error in calculating the balance of charges in disordered structures has been fixed.

The error in calculating the G3 value for Voronoi polyhedra of voids has been fixed.

Calculation of volumes of coordination polyhedra has been added to IsoCryst.

Output of G3 value for structural fragments has been added to Dirichlet.

New features have been added for generating gph-files.

ToposPRO (Release date: 03.12.2020, update date: 11.06.2021)

The error in the deviation of the values of the cell parameters in small digits is taken into account.

Fixed OpenGL graphics initialization error on some devices.

ToposPRO (Release date: 25.09.2020, update date: 25.09.2020)

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.

Found errors in the program have been fixed.

ToposPRO (Release date: 21.04.2020, update date: 16.06.2020)

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 (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 (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 (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 (Release date: 19 February 2019, update date: 22 March 2019)

Export from ToposPro format to text files has been improved and expanded.

ToposPRO (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 (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 (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 (Release date: 3 August 2018, update date: 3 August 2018)

The possibilities of the procedure "Generate Representations" were extended.

ToposPRO (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 (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 (Release date: 3 October 2017, update date: 1 November 2017)

Generation of symmetry subgroups is substantially accelerated.

ToposPRO (Release date: 1 August 2017, update date: 25 September 2017)

The write errors of adjacency matrix of voids was corrected.

ToposPRO (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 (Release date: 31 January 2017)

IsoCryst: The procedure of generating all symmetrically equivalent rings by the command Select/Multiply is implemented.

ToposPRO (Release date: 18 November 2016)

Now you can save the adjacency matrix of structure in CIF-file.

ToposPRO (Release date: 9 September 2016)

Dirichlet: New features are added to the calculation of the adjacency matrix of voids.

ToposPRO (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":

  • XY-Rotation (pressed Alt); Z-Rotation (pressed Shift);
  • Translation (pressed Ctrl); Magnify/Shrink (pressed Ctrl-Shift).

  • ADS: The algorithm of simplification of rod packings to plane nets is realized.

    Please let us know if you find any critical issue/regression:

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