Crystallographic computing 6 : a window on modern crystallography : papers presented at the International School of Crystallographic Computing held at Balatonfüred, Hungary 31 May-6 June 1992
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書誌事項
Crystallographic computing 6 : a window on modern crystallography : papers presented at the International School of Crystallographic Computing held at Balatonfüred, Hungary 31 May-6 June 1992
（International Union of Crystallography crystallographic symposia, 6）
International Union of Crystallography , Oxford University Press, 1993
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注記
Includes bibliographical references
内容説明・目次
内容説明
A window on modern crystallography presents contributions given at the Vesprem School on Crystallographic Computing June 1992, Balatonfured, 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.
目次
- 1. Single-crystal diffractometry - hardware and software
- 2. Macromolecular data processing for area detectors with program system MADNES
- 3. Maximum entropy, likelihood ranking and the phase problem in single crystal, powder diffraction and electron microscopy
- 4. On direct-methods phase information from differences between isomorphous structure factors
- 5. Direct methods for powder diffraction data
- 6. Powder diffraction: data collection, refinement, results
- 7. The solution of large small-molecule structures and small macromolecules
- 8. Refinement of large small-molecule structures and small macromolecules
- 9. Treating disorder and solvent molecules in refinement
- 10. Order-disorder phenomena and biiologically active compounds
- 11. Charge density determination by X-ray diffraction
- 12. Practical aspects of isomorphous replacement
- 13. Challenges in incommensurate and quasi-crystals
- 14. User interface management systems (UIMS) for crystallography
- 15. New approaches to crystallographic software
- 16. CRYSTALS - a programmable program
- 17. Standardization - portability of crystallographic data
- 18. Advances in computing for macromolecular crystallography
- 19. The Cambridge structural database: current developments and future directions
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