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Article

The Gnu Xtal System

Jerome Pansanel , Jerome Kieffer  (17 March 2006)

Overview.The Gnu Xtal System is a reasonably comprehensive, modular suite of software oriented primarily towards small molecule crystallography (with a smattering of powder and charge density work). The software documented herein is directly descended from the Xtal System (with only a minor name change) and thereby from the original XRAY76 suite. It was conceived, created and maintained for many years by Syd Hall (the originator of the Crystallographic Information File at the University of Western Australia). Numerous other developers have contributed to this suite over the years.

Features. The GNU Xtal System is a reasonably extensive and powerful set of portable crystallographic routines. It has also a well documented source code and more than 200 pages of usage notes, eminently suited to the addition of new modules by new developers. The GNU Xtal System use the RATionalized MACro (RATMAC) preprocessor to insulate the code base from variations in F77 dialects and operating system specific functionalities which were prevalent when the system was first developed. Use of the RATMAC preprocessor also encouraged a coding style in which almost every single line of code was documented, aiding both the development and maintenance of the code base. The modular design of the software and its use of archives for conveying calculation results between different program modules accessed by a nucleus of common IO routines has resulted in a very robust and stable program suite and facilitated the development of diverse calculation modules.

Distribution. The current version is 3.7.2 and has been released on March 3, 2003. It’s available for GNU/Linux, Posix Unix and Microsoft Windows. The Gnu Xtal System is distributed under the GNU General Public License. You can get binary package for GNU/Linux or Win32 plateforms, or compile it yourself by using the source code.

Compilation. In order to compile this software, you need to get the last source package and tkxtal.h (this file is not include in the last source package). Here is the contents of the tkxtal.h:

#ifndef TKXTAL_H
#define TKXTAL_H

/* * Need to preset some params for tklib */ extern void xtalModPreRegister(const char *name, Tcl_PackageInitProc *func,Tcl_PackageInitProc *safeFunc);

#endif

As a part of the code is written in fortran, you need a fortran compiler, like g77. Following these recommendations, The GNU Xtal System could be compiled successfully on an intel based machine, with a Debian Etch distribution.

Further development GNU Xtal System has two serious limitations. Firstly, it is written in a language many people now find archaic (fortran77) and secondly, it’s size imparts a significant degree of inertia, such that it cannot readily be modified to new programming styles and languages. Last updates on the project hme page have been made in August 2005, but the source code didn’t change since two years. If you are interested to contribute to this project, contact the GNU Xtal project admin !

Links. The following links may be helpful on that topic:
- Project Homepage
- Download on SourceForge

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