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[Licence| Download | New Version Template] adyu_v4_0.tar.gz(8155 Kbytes)
Manuscript Title: BilKristal 4.0: A tool for Crystal Parameters Extraction and Defect Quantification
Authors: Erkan Okuyan, Ceyda Okuyan
Program title: BilKristal 4.0
Catalogue identifier: ADYU_v4_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 195(2015)214
Programming language: C, C++, Microsoft .NET Framework 2.0 and OpenGL Libraries.
Computer: Personal Computers with Windows operating system.
Operating system: Windows XP or higher.
RAM: 20-60 Megabytes.
Keywords: Crystal, Crystallography, Chemistry, Material science, Pattern recognition, Primitive vectors, Basis vectors, Space group, Symmetry.
PACS: 61.50.Ah, 61.68.+n, 07.05.Wr, 07.05.Rm, 61.66.-f..
Classification: 8.

External routines: Microsoft .NET Framework 2.0. For the visualization tool, graphics card driver should also support OpenGL.

Does the new version supersede the previous version?: Yes

Nature of problem:
Determining the crystal structure parameters of a material is a very important issue in crystallography. Knowing the crystal structure parameters helps the understanding of the physical behavior of material. For complex structures, particularly for materials which also contain local symmetry as well as global symmetry, obtaining crystal parameters can be very hard.

Solution method:
The tool extracts crystal parameters such as primitive vectors, basis vectors and identifies the space group from atomic coordinates of crystal structures.

Reasons for new version:
Additional features, Performance optimizations, Minor bug corrections.

Summary of revisions:
  • Raycast screenshot functionality is added to the visualization tool. A raycasting algorithm similar to the one described in [4,6] is used. The algorithm is multi-core parallelized as described in [5].
  • Atomic distance analysis functionality is added. Tool can analyze the crystal structure and give statistical information of atom to atom distances.
  • In the visualization tool, high level cut function support is added. Users can define cut functions, not just as cut-planes but with more complex functions as well.
  • Automatic primitive vector and basis vector selection options are added. This way the system selects the simplest primitive and basis vector alternatives and continues without interrupting the user.
  • In the visualization tool, an unused log file was being created and a redundant configuration file was being used. These issues are corrected.
  • Dead-codes are removed to improve clarity.

Assumptions are explained in [1,2,3]. However, none of them can be considered as a restriction to the complexity of the problem.

Running time:
The tool was able to process input files with more than a million atoms in less than 20 seconds on a PC with an Athlon quad-core CPU at 3.2 GHz using the default parameter values.

[1] Erhan Okuyan, Ugur Güdükbay, and Oguz Gülseren, Pattern Information Extraction from Crystal Structures, Computer Physics Communications, 176(2007)486.
[2] Erhan Okuyan and Ugur Güdükbay, BilKristal 2.0: A Tool for Pattern Information Extraction from Crystal Structures, Computer Physics Communications, 185(2014)442.
[3] Erhan Okuyan and Erkan Okuyan, A Tool for Pattern Information Extraction and Defect Quantification from Crystal Structures, Computer Physics Communications, 187(2015)266.
[4] Erhan Okuyan, Ugur Güdükbay and Veysi İşler, Dynamic view-dependent visualization of unstructured tetrahedral volumetric meshes, Journal of Visualization, 15-2(2012)167-178.
[5] Erhan Okuyan and Ugur Güdükbay, Direct Volume Rendering of Unstructured Tetrahedral Meshes using CUDA and OpenMP, Journal of Supercomputing, 67-2(2014)324-344.
[6] Erhan Okuyan, Ugur Güdükbay, Ceyhun Bulutay, and Karl-Heinz Heinig, MaterialVis: Material Visualization Tool using Direct Volume and Surface Rendering Techniques, Journal of Molecular Graphics and Modelling, 50(2014)50- 60.