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 VesprA(c)m 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.
`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).
1: M. Gomm: Single-crystal diffractometry - hardware and software
2: A. Messerschmidt: Macromolecular data processing for area detectors with program system MADNES
3: C. Gilmore: Maximum entropy, likelihood ranking and the phase problem in single crystal, powder diffraction and electron microscopy
4: C.E. Kyriakidis and R. Peschar: On direct-methods phase information from differences between isomorphous structure factors
5: C. Giacovazzo: Direct methods for powder diffraction data
6: Ch. Baerlocher: Powder diffraction: data collection, refinement, results
7: G.M. Sheldrick: The solution of large small-molecule structures and small macromolecules
8: G.M. Sheldrick: Refinement of large small-molecule structures and small macromolecules
9: A.L. Spek: Treating disorder and solvent molecules in refinement
10: L. Kutschabsky: Order-disorder phenomena and biiologically active compounds
11: T. Koritsánszky: Charge density determination by X-ray diffraction
12: Z. Böcskei: Practical aspects of isomorphous replacement
13: W.A. Paciorek: Challenges in incommensurate and quasi-crystals
14: P.E. Bourne: User interface management systems (UIMS) for crystallography
15: P. Murray-Rust and J. Zelinka: New approaches to crystallographic software
16: D.J. Watkin: CRYSTALS - a programmable program
17: B. McMahon: Standardization - portability of crystallographic data
18: P.E. Bourne: Advances in computing for macromolecular crystallography
19: P.R. Edgington: The Cambridge structural database: current developments and future directions