A tool for pattern information extraction and defect quantification from crystal structures

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dc.citation.epage267en_US
dc.citation.spage266en_US
dc.citation.volumeNumber187en_US
dc.contributor.authorOkuyan, E.en_US
dc.contributor.authorOkuyan, E.en_US
dc.date.accessioned2016-02-08T10:18:05Z
dc.date.available2016-02-08T10:18:05Z
dc.date.issued2015en_US
dc.departmentDepartment of Computer Engineeringen_US
dc.description.abstractIn this paper, we present a revised version of BilKristal 2.0 tool. We added defect quantification functionality to assess crystalline defects. We improved visualization capabilities by adding transparency support and runtime visibility sorting. Discovered bugs are fixed and small performance optimizations are made. New version program summary Program title: BilKristal 3.0 Catalogue identifier: ADYU-v3-0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYU-v3-0.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.: 1868 923 No. of bytes in distributed program, including test data, etc.: 8854 507 Distribution format: tar.gz 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. Classification: 8. Catalogue identifier of previous version: ADYU-v2-0 Journal reference of previous version: Comput. Phys. Comm. 185 (2014) 442 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, Compatibility issues with newer development environments, Performance optimizations, Minor bug corrections. Summary of revisions:Defect quantification capability is added. The tool can process the imperfect crystal structures, finds and quantifies the crystalline defects. The tool is capable of finding positional defects, vacancy defects, substitutional impurities and interstitial impurities. The algorithms presented in [3] are used for defect quantification implementation.Transparency support is added to the visualization tool. Users are now allowed to set the transparency of each atom type individually.Runtime visibility sorting functionality is added to facilitate correct transparency computations.Visual Studio 2012 support is added. Visual Studio 2012 specific project files are created and the project is tested with this development environment.In visualization tool, an unused log file was created. This issue is corrected.In visualization tool, some OpenGL calls which are executed at every draw are changed to be executed only when they are needed, improving the visualization performance.Restrictions: Assumptions are explained in [1,2]. 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 s on a PC with an Athlon quad-core CPU at 3.2 GHz using the default parameter values. References: [1] Erhan Okuyan, Ugur Güdükbay, Oguz Gülseren, Pattern information extraction from crystal structures, Comput. Phys. Comm. 176 (2007) 486. [2] Erhan Okuyan, Ugur Güdükbay, BilKristal 2.0: A tool for pattern information extraction from crystal structures, Comput. Phys. Comm. 185 (2014) 442. [3] Erhan Okuyan, Ugur Güdükbay, Ceyhun Bulutay, Karl-Heinz Heinig, MaterialVis: material visualization tool using direct volume and surface rendering techniques, J. Mol. Graphics Model. 50201450-60. © 2014 The Authors.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:18:05Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2015en
dc.identifier.doi10.1016/j.cpc.2014.09.017en_US
dc.identifier.issn104655
dc.identifier.urihttp://hdl.handle.net/11693/23714
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.cpc.2014.09.017en_US
dc.source.titleComputer Physics Communicationsen_US
dc.subjectBasis vectorsen_US
dc.subjectCrystallographyen_US
dc.subjectDefect quantificationen_US
dc.subjectMaterial scienceen_US
dc.subjectPattern recognitionen_US
dc.subjectPrimitive vectorsen_US
dc.subjectSpace groupen_US
dc.subjectSymmetryen_US
dc.subjectApplication programming interfaces (API)en_US
dc.subjectAtomsen_US
dc.subjectC++ (programming language)en_US
dc.subjectComputer graphicsen_US
dc.subjectComputer networksen_US
dc.subjectCrystal atomic structureen_US
dc.subjectCrystal impuritiesen_US
dc.subjectCrystal symmetryen_US
dc.subjectCrystalline materialsen_US
dc.subjectCrystallographyen_US
dc.subjectInformation retrievalen_US
dc.subjectPattern recognitionen_US
dc.subjectPersonal computersen_US
dc.subjectProblem oriented languagesen_US
dc.subjectSoftware testingen_US
dc.subjectSortingen_US
dc.subjectStudiosen_US
dc.subjectSubstitution reactionsen_US
dc.subjectTransparencyen_US
dc.subjectVacanciesen_US
dc.subjectVector spacesen_US
dc.subjectVectorsen_US
dc.subjectVisibilityen_US
dc.subjectVisualizationen_US
dc.subjectWindows operating systemen_US
dc.subjectBasis vectoren_US
dc.subjectCatalogue identifiersen_US
dc.subjectDevelopment environmenten_US
dc.subjectInterstitial impuritiesen_US
dc.subjectMaterial scienceen_US
dc.subjectPerformance optimizationsen_US
dc.subjectSpace Groupsen_US
dc.subjectSubstitutional impuritiesen_US
dc.subjectCrystal defectsen_US
dc.titleA tool for pattern information extraction and defect quantification from crystal structuresen_US
dc.typeArticleen_US

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