The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework
The advent of structural genomics initiatives has led to a pressing need for high‐throughput macromolecular structure determination. To accomplish this, new methods and inevitably new software must be developed to accelerate the process of structure solution. To minimize duplication of effort and to...
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| Veröffentlicht in: | Journal of applied crystallography 2002-02, Vol.35 (1), p.126-136 |
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| container_title | Journal of applied crystallography |
| container_volume | 35 |
| creator | Grosse-Kunstleve, Ralf W. Sauter, Nicholas K. Moriarty, Nigel W. Adams, Paul D. |
| description | The advent of structural genomics initiatives has led to a pressing need for high‐throughput macromolecular structure determination. To accomplish this, new methods and inevitably new software must be developed to accelerate the process of structure solution. To minimize duplication of effort and to generate maintainable code efficiently, a toolbox of basic crystallographic software components is required. The development of the Computational Crystallography Toolbox (cctbx) has been undertaken for this purpose. In this paper, the fundamental requirements for the cctbx are outlined and the decisions that have lead to its implementation are explained. The cctbx currently contains algorithms for the handling of unit cells, space groups and atomic scatterers, and is released under an Open Source license to allow unrestricted use and continued development. It will be developed further to become a comprehensive library of crystallographic tools useful to the entire community of software developers. |
| doi_str_mv | 10.1107/S0021889801017824 |
| format | Article |
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Appl. Cryst</addtitle><date>2002-02</date><risdate>2002</risdate><volume>35</volume><issue>1</issue><spage>126</spage><epage>136</epage><pages>126-136</pages><issn>1600-5767</issn><issn>0021-8898</issn><eissn>1600-5767</eissn><coden>JACGAR</coden><abstract>The advent of structural genomics initiatives has led to a pressing need for high‐throughput macromolecular structure determination. To accomplish this, new methods and inevitably new software must be developed to accelerate the process of structure solution. To minimize duplication of effort and to generate maintainable code efficiently, a toolbox of basic crystallographic software components is required. The development of the Computational Crystallography Toolbox (cctbx) has been undertaken for this purpose. In this paper, the fundamental requirements for the cctbx are outlined and the decisions that have lead to its implementation are explained. 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| ispartof | Journal of applied crystallography, 2002-02, Vol.35 (1), p.126-136 |
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| language | eng |
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| source | Access via Wiley Online Library |
| subjects | Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Human Genome Project International Tables for Crystallography macromolecular crystallography object-oriented programming Physics protein crystallography Single-crystal and powder diffraction structural genomics Structure of solids and liquids crystallography X-ray diffraction and scattering |
| title | The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework |
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