BilKristal 2.0: A tool for pattern information extraction from crystal structures

We present a revised version of the BilKristal tool of Okuyan et al. (2007). We converted the development environment into Microsoft Visual Studio 2005 in order to resolve compatibility issues. We added multicore CPU support and improvements are made to graphics functions in order to improve performance. Discovered bugs are fixed and exporting functionality to a material visualization tool is added. New version program summary Program title: BilKristal 2.0. Catalogue identifier: ADYU_v2_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADYU_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 364263 No. of bytes in distributed program, including test data, etc.: 9135815 Distribution format: tar.gz Programming language: C, C++, Microsoft.NET Framework 2.0 and OpenGL Libraries. Computer: Personal computer with Windows operating system. Operating system:Windows XP or higher. Has the code been vectorized or parallelized?:Multi-core CPU support included. RAM: 20–60 Megabytes. Catalogue identifier of previous version: ADYU_v1_0 Journal reference of previous version: Comput. Phys. Comm. 176 (2007) 486 Classification: 8. External routines:Microsoft.NET Framework 2.0. For the visualization tool, the graphics card driver should also support OpenGL. Does the new version supercede the previous version?: Yes Nature of problem: Determining the crystal structure parameters of amaterial is a very important issue in crystallography. Knowing the crystal structure parameters helps the understanding of the physical behavior of a 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 and basis vectors and identifies the space group from the atomic coordinates of crystal structures. Reasons for new version: Additional features, resolved compatibility issues with the new development environments, performance optimizations, minor bug corrections. Summary of revisions: • Capability to export to MaterialVis tool [1] is added. The tool can export the unit cell information extracted from the crystal structure, the raw atomic coordinates and atomic radii into a data file (.dat) that the MaterialVis tool can process. ∗ Corresponding author. Tel.: +90 312 29