computer program abstracts 706 # 2005 International Union of Crystallography doi:10.1107/S0021889805014573 J. Appl. Cryst. (2005). 38, 706–707 Journal of Applied Crystallography ISSN 0021-8898 computer program abstracts This category provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Submissions should follow the standard format given in J. Appl. Cryst. (1985). 18, 189–190, also available from Crystallography Journals Online at http://journals.iucr.org/j/services/authorservices.html. Kcristal: Linux ‘live-CD’ for powder crystallography V. H. S. Utuni,a* A. V. C. Andrade,b H. P. S. Correaa and C. O. Paiva-Santosa aInstituto de Quı́mica, Dept Fı́sico-Quı́mica, UNESP/CAr. R Francisco Degni 14800- 900, Brazil, and bUniversidade Estadual de Ponta Grossa, Dept Fı́sica - CIPP - LIMAC, Brazil. Correspondence e-mail: vegner@labcacc.iq.unesp.br Received 1 December 2004 Accepted 7 May 2005 Keywords: Linux; powder diffraction software; GSAS; RIETAN; FullProf; MAUD; computer programs 1. Introduction We wish to present a distribution of the GNU/Linux (Stallman & GNU team, 1984; Torvalds & Kernel team, 1991) operating system (OS), called Kcristal, the main merit of which is to bring together and distribute crystallographic software in a simplified way. Kcristal is a Linux ‘live-CD’ (a Linux system running from a bootable CD) that contains a collection of the main software (free distribution) used in the Rietveld method. It was configured to be an easy-to-use tool besides allowing the development of crystallographic software. The installation and configuration of the Linux OS is often difficult for beginners, as this kind of software requires a degree of effort to become accustomed to. For a user who is unfamiliar with Linux, it can prove to be a difficult platform to use as a work tool on a day-to-day basis. In order to make Linux more accessible and to provide an easy-to- use tool incorporating crystallographic software developed on this platform, the Kcristal live-CD was created. The programs contained on the live-CD were configured in such a way as to allow the initi- alization of the operating system directly from the CD drive, without the need to use the operating system installed on the computer hard drive. The user also can opt to install the package on the HD. In both cases, the identification of the hardware and the configuration of the software are automatic. 2. Description Kcristal is currently configured with a collection of software that is mainly utilized for crystallography. To use it, it is necessary for the computer to be PC compatible, with a minimum of 128 MB of RAM and a bootable CD drive. The installation on the HD requires a 1.5 GB partition. The programs are available for immediate use with manuals and internet links to the Web pages of the respective authors. Kcristal uses the Kurumin (Morimoto & Kurumin team, 2003) operating system as its execution platform, a Brazilian descendent of Knoppix/Debian (Knopper & Knoppix team, 2004; Murdock & Debian team, 1993), currently configured to the Portuguese and English languages. In the current version, the following Rietveld software is included: GSAS (Larson & Von Dreele, 1986), FullProf (Rodrigues-Carvajal, 1990) and RIETAN (Izumi & Ikeda, 2000) for the Rietveld method (Rietveld, 1969), and MAUD (Lutterotti et al., 1999) for pole figures and texture analysis. From a user’s perspective, the differences among these three programs are in the mode of execution. The preference for one or another depends on the user. For GSAS and FullProf, there are user-friendly interfaces, EXPGUI (Toby, 2001) and Winplor, respectively, helping the user to manage the work. For RIETAN, the input control file is very complicated, and the user needs to be very careful while managing it. RIETAN, combined with the program MEED (Sakata et al., 1990; Kumazawa et al., 1993), can be used for the maximum entropy method (Sakata & Sato, 1990; Collins, 1982). With GSAS, the EXPGUI graphical interface and the PATE, COUE and FOUE (Belmonte, 2002) tools for conversion of files to Fourier map, ASCII and Bruker Topas formats are included. Profile shape adjustment can be performed using the Fityk (Wojdyr, 2004) software. To verify the CIF (Hall et al., 1991) archive syntax, the software VCIF (McMahon, 1998) is included. Structure determina- tion can be facilitated using ITO (Visser, 1969), DICVOL (Boultif & Lower, 1991) or TREOR (Werner et al., 1985) software, the source code of which has been adapted for use with Kcristal. As suggested above, MEED software is also available for the maximum entropy method. GNU Fortran, C, C++ and Pascal compilers are available with a great number of supporting libraries, not to mention TCL, TK, wxWin, FFTW, BLAS, GSL (GSL team, 1996) and ObjectCrys++ (Favre-Nicolin, 2001), which are in common use in crystallographic software. The graphics environment chosen was KDE (Ettrich & KDE team, 1997), with text editors, electronic spreadsheets, web browsers and a vast array of Linux application software. The visua- lizing of scientific data can be done using OpenDX (OpenDX Project, 2004) and also using packages such as ChemTool (Volk & Chemtool team, 2001), GDIS (Fleming, 2004), GRI (Kelley & Galbraith, 2000), ViewMol (Hill, 2003), XDrawChem (Herger, 2002), YGraph (Pollney, 2002) and Ghemical (Hassinen & Peräkylä, 2001). Kcristal is available as a CD image in ISO format and, at the moment, is hosted by: http://labcacc.iq.unesp.br/kcristal and http:// www.ccp14.ac.uk/ccp/web-mirrors/kcristal. Kcristal is free software, which may be redistributed and modified according to the terms of the GNU General Public License (FSF, 2005). The authors would like to thank Lachlan Cranswick, Carlos Segre and Richard Stephenson for their support of the project. References Belmonte, S. A. (2002). http://www.ccp14.ac.uk/ccp/wweb-mirrors/scott- belmonte-software. Boultif, A. & Lower, D. (1991). J. Appl. Cryst. 24, 987–993. Collins, D. M. (1982). Nature (London), 298, 49–51. Ettrich, M. & KDE team (1997). http://www.kde.org. Favre-Nicolin, V. (2001). http://objcryst.sourceforge.net. Fleming, S. (2004). http://gdis.sourceforge.net. computer program abstracts FSF (2005). Free Software Foundation, http://www.fsf.org/licensing/licenses/ index_html#GPL. GSL team (1996). GNU Scientific Library Project, http://www.gnu.org/ software/gsl. Hall, S. R., Allen, F. H. & Brown, I. D. (1991). Acta Cryst. A47, 655–685. Hassinen, T. & Peräkylä, M. J. (2001). Comput. Chem. 22, 1229–1242. Herger, B. (2002). http://xdrawchem.sourceforge.net. Hill, J. (2003). Version 2.4. http://viewmol.sourceforge.net/viewmol.html. Izumi, F. & Ikeda, T. (2000). Mater. Sci. Forum. 198–203, 321–324. Kelley, E. & Galbraith, S. (2000). http://gri.sourceforge.net/docs.php. Knopper, K. & Knoppix team (2004). http://www.knoppix.org. Kumazawa, S., Kubota, Y., Takata, M., Sakata, M. & Ishibashi, Y. (1993). J. Appl. Cryst. 26, 453–457. Larson, A. C. & Von Dreele, R. B. (1986). Report LAUR 86–748, Los Alamos National Laboratory, New Mexico, USA. Lutterotti, L., Matties, S. & Wenk, H.-R. (1999). ICOTOM12, 1, 1599. McMahon, B. (1998). http://www.iucr.org/iucr-top/cif/index.html. Morimoto, C. E. & Kurumin team (2003). http://www.guiadoharware.net/ kurumin. Murdock, I. & Debian team (1993). http://www.debian.org. OpenDX Project (2004). http://www.opendx.org. Pollney, D. (2002). Ygraph, Version 0.15, http://www.aei.mpg.de/~pollney/ ygraph. Rietveld, H. M. (1969). J. Appl. Cryst. 2, 65–71. Rodrigues-Carvajal, J. (1990). Abstracts of the Satellite Meeting on Powder Diffraction of the XV Congress of the IUCr, p. 127, Toulouse, France. Sakata, M., Mori, R., Kumazawza, S., Takata, M. & Toraya, H. (1990). J. Appl. Cryst. 23, 526–534. Sakata, M. & Sato, M. (1990). Acta Cryst. A46, 263–270. Stallman, R. & GNU team (1984). GNU project, http://www.gnu.org. Toby, B. H. (2001). J. Appl. Cryst. 34, 210–213. Torvalds, L. & Kernel team (1991). http://www.kernel.org. Visser, J. W. (1969). J. Appl. Cryst. 2, 89–95. Volk, T. & Chemtool team (2001). http://ruby.chemie.uni-freiburg.de/~martin/ chemtool. Werner, P.-E., Ereiksson, L. & Westdahl, M. (1985). J. Appl. Cryst. 18, 367–370. Wojdyr, M. (2004). FITYK, http://www.unipress.waw.pl/soft/crystallography/ fityk/index.html. J. Appl. Cryst. (2005). 38, 706–707 V. H. S. Utuni et al. � Kcristal 707 mk1