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

by H. D. Flack, L. Pïrkïnyi, K. 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:	International Union of Crystallography
Publication date:	01/27/1994
Series:	IUCr Crystallographic Symposia , #6
Pages:	320
Product dimensions:	6.25(w) x 9.50(h) x 0.88(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. Gomm2. Macromolecular data processing for area detectors with program system MADNES, A. Messerschmidt3. Maximum entropy, likelihood ranking and the phase problem in single crystal, powder diffraction and electron microscopy, C. Gilmore4. On direct-methods phase information from differences between isomorphous structure factors, C.E. Kyriakidis and R. Peschar5. Direct methods for powder diffraction data, C. Giacovazzo6. Powder diffraction: data collection, refinement, results, Ch. Baerlocher7. The solution of large small-molecule structures and small macromolecules, G.M. Sheldrick8. Refinement of large small-molecule structures and small macromolecules, G.M. Sheldrick9. Treating disorder and solvent molecules in refinement, A.L. Spek10. Order-disorder phenomena and biologically active compounds, L. Kutschabsky11. Charge density determination by X-ray diffraction, T. Koritsánszky12. Practical aspects of isomorphous replacement, Z. Böcskei13. Challenges in incommensurate and quasi-crystals, W.A. Paciorek14. User interface management systems (UIMS) for crystallography, P.E. Bourne15. New approaches to crystallographic software, P. Murray-Rust and J. Zelinka16. CRYSTALS - a programmable program, D.J. Watkin17. Standardization - portability of crystallographic data, B. McMahon18. Advances in computing for macromolecular crystallography, P.E. Bourne19. The Cambridge structural database: current developments and future directions, P.R. Edgington