Crystallographic Computing 6: A Window on Modern Crystallography / Edition 6

by H. D. Flack, L. Parkanyi, K. Simon, Laszlo Parkanyi, Kalman Simon

Overview

This sixth volume of the Crystallographic Computing series explores the application of windowing techniques and object-oriented programming to crystallography. Featuring presentations given at the renowned Vesprém School on Crystallographic Computing, the book covers a wide range of subjects regarding the state of crystallographic software, such as recent advances in powder diffraction techniques, structure and solution, and refinement. The tricky problem of dealing with disorder in the interpretation of diffraction data is given clear coverage. In addition, introductory sections 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 crystallographic data through the use of CIF files is cogently defined. The book will appeal to crystallography teachers, students, and researchers interested in the latest computer applications in their field.

Product Details

ISBN-13:	9780198557883
Publisher:	Oxford University Press, USA
Publication date:	10/28/1996
Series:	IUCr Crystallographic Symposia Series , #6
Pages:	320
Product dimensions:	6.25(w) x 9.50(h) x 0.87(d)

About the Author

Universite de Geneve

Central Research Institute for Chemistry, Budapest

Chinoin Pharmaceutical and Chemical, Budapest

Table of 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 biologically 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