International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 5.4, p. 526

Section 5.4.1. Introduction

H. J. Bernsteina* and S. R. Hallb

aDepartment of Mathematics and Computer Science, Kramer Science Center, Dowling College, Idle Hour Blvd, Oakdale, NY 11769, USA, and bSchool of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, WA 6009, Australia
Correspondence e-mail:  yaya@bernstein-plus-sons.com

5.4.1. Introduction

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CIFtbx is a function library for programmers developing CIF applications. It is written in Fortran and is intended for use with Fortran programs. The first version was released in 1993 (Hall, 1993b[link]) and was extended (Hall & Bernstein, 1996[link]) to accommodate subsequent CIF applications and DDL changes. The CIFtbx library is for novice and expert programmers of CIF applications. It has been used to develop CIF manipulation programs such as CYCLOPS (Bernstein & Hall, 1998[link]), CIFIO (Hall, 1993a[link]), cif2cif (Bernstein, 1997[link]), pdb2cif (Bernstein et al., 1998[link]) and cif2pdb (Bernstein & Bernstein, 1996[link]). Programmers writing in C, C++ and mixed Fortran–C should consider alternative approaches, as discussed in Chapter 5.1[link] or in the work on CCP4 (Keller, 1996[link]).

The description of library functions below assumes familiarity with the STAR, CIF and DDL syntax described in Part 2[link] . A complete Primer and reference manual for CIFtbx is provided on the CD-ROM accompanying this volume.

Fortran is a very general and powerful language, and many compilers allow programming in a wide variety of styles. However, there is a traditional Fortran programming style that ensures portability to a wide variety of platforms. CIFtbx conforms to this style and has been ported to many platforms. The internals of CIFtbx and the style chosen are discussed at the end of this chapter and in more detail in the Primer.

References

Bernstein, F. C. & Bernstein, H. J. (1996). Translating mmCIF data into PDB entries. Acta Cryst. A52 (Suppl.), C576. Software available at http://www.bernstein-plus-sons.com/software/cif2pdb .
Bernstein, H. J. (1997). cif2cif. CIF copy program. Bernstein + Sons, Bellport, NY, USA. Included in http://www.bernstein-plus-sons.com/software/ciftbx .
Bernstein, H. J., Bernstein, F. C. & Bourne, P. E. (1998). CIF applications. VIII. pdb2cif: translating PDB entries into mmCIF format. J. Appl. Cryst. 31, 282–295. Software available at http://www.bernstein-plus-sons.com/software/pdb2cif .
Bernstein, H. J. & Hall, S. R. (1998). CIF applications. VII. CYCLOPS2: extending the validation of CIF data names. J. Appl. Cryst. 31, 278–281. Software available at http://www.bernstein-plus-sons.com/software/ciftbx/cyclops.src .
Hall, S. R. (1993a). CIF applications. II. CIFIO: for CIF input/output in the Xtal system. J. Appl. Cryst. 26, 474–479.
Hall, S. R. (1993b). CIF applications. IV. CIFtbx: a tool box for manipulating CIFs. J. Appl. Cryst. 26, 482–494.
Hall, S. R. & Bernstein, H. J. (1996). CIF applications. V. CIFtbx2: extended tool box for manipulating CIFs. J. Appl. Cryst. 29, 598–603.
Keller, P. A. (1996). A mmCIF toolbox for CCP4 applications. Acta Cryst. A52 (Suppl.), C576.








































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