Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] adyu_v2_0.tar.gz(8921 Kbytes)
Manuscript Title: BilKristal 2.0: A Tool for Pattern Information Extraction from Crystal Structures
Authors: Erhan Okuyan, Ugur Güdükbay
Program title: BilKristal 2.0.
Catalogue identifier: ADYU_v2_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)442
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.
Has the code been vectorised or parallelized?: Multi-core CPU support included.
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, 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 .dat file that the MaterialVis tool can process.
  • Compatibility issues with Microsoft Visual Studio 2005 up to 2010 are resolved. The original code was developed using Microsoft Visual Studio 2003. However, newer Visual Studio versions were not able to convert and compile the code. Due to the changes on the .NET framework, the converted project produced many errors. In this work, the project is converted into a Visual Studio 2005 project and compilation errors are resolved. We also tested the code with Visual Studio 2010 and the project was successfully converted and compiled.
  • Multi-Core CPU support is added. In the recent years, multi-core CPUs have become very common. We added the multi-core CPU support in order to utilize the computational capabilities of additional CPU cores. This significantly improves the performance.
  • The visualization interface is improved. Particularly, the sphere drawing functionality is replaced with an efficient and high quality version that utilizes GPU acceleration.
  • For some cases, the fractional coordinates of some of the calculated basis vectors were not all in [0,1) range, but at coordinate 1.0 for some axes. These cases were corrected by translating these basis vectors into the [0,1) range.

Restrictions:
Assumptions are explained in [2]. However, none of them can be considered as a restriction onto 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.

References:
[1] Erhan Okuyan, Ugur Güdükbay, MaterialVis: Crystal and Amorphous Material Visualization Tool Using Direct Volume and Surface Rendering Techniques (Program Summary), Computer Physics Communication, Submitted.
[2] Erhan Okuyan, Ugur Güdükbay, and Oguz Gülseren, Pattern Information Extraction from Crystal Structures, Computer Physics Communications, 176(2007)486.