Olex2

Olex^[1][2] and Olex2^[3][4] are versatile software for crystallographic research. Olex (named by Neil Oxtoby) used to be a research project developed during PhD to implement topological (as connectivity) analysis of polymeric chemical structures and still is widely used around the world. Olex2 is an open source project with the C++ code portable to Windows, Mac and Linux. Although the projects share the common name they are not related at the source code level.

Olex

Olex program is designed for the analysis of extended structural networks. It only runs on Windows systems and source code is available only on request. It allows packing the structure, constructing the topological network and the evaluation of the networks Schläfli^[5] and vertex^[6] symbols^[7] and to produce raster pictures of the model visible on screen. This kind of the topological network analysis is normally done to find relevance of considered structures and possibly to predict physical properties of the investigated material.

Olex2

Olex2 is a relatively new, open source software ^[8][9] with a BSD licence which provides tools from the crystallographic structure solution to the final report preparation. It is still in the stage of active development. Olex2 has an extended HTML based interface and OpenGL graphics. Olex2 provides numerous tools for the structure analysis and publication, including Fourier maps and voids calculation and visualisation, space group determination, calculation of esd's for almost any possible values, CIF^[10] translation to HTML and other documents, hydrogen atom placement and many others. Olex2 provides the final picture output as raster images or PostScript, Ortep^[11]-like or PovRay output. The software is provided as pre-build binaries for Windows, Mac and Linux as well as in the source code form. Several build scripts (SCons, CMake and make) are provided to help with the Olex2 development.

References

1. ^ Dolomanov O.V., Blake A.J, Champness N.R., Schroder M. (2003). "OLEX: new software for visualization and analysis of extended crystal structures". J. Appl. Cryst. 36: 1283–1284. 
2. ^ "Olex at CCP14". http://www.ccp14.ac.uk/ccp/web-mirrors/lcells/olex_index.htm. 
3. ^ Dolomanov O.V., Bourhis L.J., Gildea R.J., Howard J.A.K., Puschmann H., (2009). "OLEX2: a complete structure solution, refinement and analysis program". J. Appl Cryst. 42: 229–341. 
4. ^ "Olex2 website". http://www.olex2.org. 
5. ^ Wells, A. F. (1977). Three-Dimensional Nets and Polyhedra. New York: John Wiley. 
6. ^ O'Keeffe M., Hyde S.T. (1997). "Vertex symbols for zeolite nets". Zeolites 19: 370–374. 
7. ^ "Topological analysis in Olex". http://iucrcomputing.ccp14.ac.uk/iucr-top/comm/ccom/newsletters/2006nov/index.html. 
8. ^ "Olex2 at SourceForge". http://sourceforge.net/projects/olex2. 
9. ^ "Olex2 at Ohloh". http://www.ohloh.net/p/olex2. 
10. ^ "Crystallographic Information File". http://en.wikipedia.org/wiki/Crystallographic_Information_File. 
11. ^ "Ortep III". http://www.ornl.gov/sci/ortep/ortep.html.