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Crystallographic Computing 6
A Window on Modern Crystallography

Edited by H. D. Flack, L. Párkányi, and K. Simon

Price: £41.00 (Hardback)
ISBN-13: 978-0-19-855788-3
Publication date: 9 December 1993
OUP/International Union of Crystallography
320 pages, line figures, tables, 234x156 mm
Series: International Union of Crystallography Crystallographic Symposia number 6
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Reviews

'it is a worthy addition to the library of any group that is actively involved in crystallographic computing' - Edward Prince, Acta Crystallographica, 1995
'there is something for almost everyone, and the book has the advantage over a collection of journal articles that it is not a mixture of articles on completely different subjects; it is also less restricted by space constraints than a journal ... this book contains useful information, and it is a worthy addition to the library of any group that is actively involved in crystallographic computing' - Acta. Cryst. (1995).

Description

A window on modern crystallography presents contributions given at the Vesprém School on Crystallographic Computing June 1992, Balatonfúred, Hungary. Nineteen review articles cover subjects of topical interest in the state of crystallographic software. The application to crystallography of windowing techniques and object-oriented programming is treated for the first time in this series. Recent advances in powder diffraction techniques, both structure and solution, and refinement are discussed. The tricky problem of dealing with disorder in the interpretation of diffraction data is given clear coverage. Further, introductory texts explaining new features in program systems are included, and in an age of ever-increasing quantities of data, the rationale behind the standardization and portability of crystallographcic data through the use of CIF files is explained.

Readership: Crystallographers, solid-state scientists, computer scientists working on crystallographic and related projects.

Contents

1. Single-crystal diffractometry - hardware and software , M. Gomm

2. Macromolecular data processing for area detectors with program system MADNES , A. Messerschmidt

3. Maximum entropy, likelihood ranking and the phase problem in single crystal, powder diffraction and electron microscopy , C. Gilmore

4. On direct-methods phase information from differences between isomorphous structure factors , C.E. Kyriakidis and R. Peschar

5. Direct methods for powder diffraction data , C. Giacovazzo

6. Powder diffraction: data collection, refinement, results , Ch. Baerlocher

7. The solution of large small-molecule structures and small macromolecules , G.M. Sheldrick

8. Refinement of large small-molecule structures and small macromolecules , G.M. Sheldrick

9. Treating disorder and solvent molecules in refinement , A.L. Spek

10. Order-disorder phenomena and biiologically active compounds , L. Kutschabsky

11. Charge density determination by X-ray diffraction , T. Koritsánszky

12. Practical aspects of isomorphous replacement , Z. Böcskei

13. Challenges in incommensurate and quasi-crystals , W.A. Paciorek

14. User interface management systems (UIMS) for crystallography , P.E. Bourne

15. New approaches to crystallographic software , P. Murray-Rust and J. Zelinka

16. CRYSTALS - a programmable program , D.J. Watkin

17. Standardization - portability of crystallographic data , B. McMahon

18. Advances in computing for macromolecular crystallography , P.E. Bourne

19. The Cambridge structural database: current developments and future directions , P.R. Edgington

Authors, editors, and contributors

Edited by H. D. Flack, Concepteur en Informatique, Laboratoire de Cristallographie, Université de Genève,
L. Párkányi, Senior Research Fellow, Central Research Institute for Chemistry, Budapest, and
K. Simon, Head of Research Analytical Laboratories, Chinoin Pharmaceutical and Chemical, Budapest

Links to web resources and related information

More in the same subject area:
Data structures
Applications of computing
Data capture & analysis
Solid state chemistry
Crystallography
Condensed matter physics (liquids & solids

The specification in this catalogue, including without limitation price, format, extent, number of illustrations, and month of publication, was as accurate as possible at the time the catalogue was compiled. Occasionally, due to the nature of some contractual restrictions, we are unable to ship a specific product to a particular territory. Jacket images are provisional and liable to change before publication.

Crystallographic Computing 6A Window on Modern Crystallography

Crystallographic Computing 6
A Window on Modern Crystallography