Computer Physics Communications Program Library

Programs in Physics & Physical Chemistry



Manuscript Title: Pattern Information Extraction from Crystal Structures
Authors: Erhan Okuyan, Ugur Güdükbay, Oguz Gülseren
Program title: BilKristal
Catalogue identifier: ADYU_v1_0 Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 176(2006)486
Programming language: C, C++, Microsoft .NET Framework 1.1 and OpenGl Libraries.
Computer: Personal Computers with Windows operating system.
Operating system: Windows XP Professional.
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 1.1. For visualization tool, graphics card driver should also support OpenGl.
Nature of problem: Determining crystal structure parameters of a material is a quite important issue in crystallography. Knowing the crystal structure parameters helps to understand 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 quite hard.
Solution method: The tool extracts crystal parameters such as primitive vectors, basis vectors and identify the space group from atomic coordinates of crystal structures.
Restrictions: Assumptions are explained in the paper. However, none of them can be considered as a restriction onto the complexity of the problem.
Running time: All the examples presented in the paper take less than 30 seconds on a 2.4 GHz Pentium Pro computer.