Computing Methods in Crystallography
- 1st Edition - October 1, 2013
- Editor: J. S. Rollett
- Language: English
- Paperback ISBN:9 7 8 - 1 - 4 8 3 1 - 2 4 4 5 - 2
- eBook ISBN:9 7 8 - 1 - 4 8 3 1 - 5 6 8 7 - 3
Computing Methods in Crystallography is a collection of lectures given at a two-week Summer School held in Oxford, UK in August 1962. About forty-five crystallographers focused on… Read more
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Request a sales quoteComputing Methods in Crystallography is a collection of lectures given at a two-week Summer School held in Oxford, UK in August 1962. About forty-five crystallographers focused on advances in the use of computing methods in crystallography. The discussions are organized around four themes: algebra, statistics, phase determination, and programming. This book is comprised of 20 chapters and begins with an introduction to the algebra required for the fundamental operations of transformation of coordinates, interpolation, and approximation of trigonometric and exponential functions, as well as solution of linear equations and derivation of latent roots and vectors. Methods for calculation of structure factors, least-squares adjustment, Fourier series evaluation, and a number of other operations are described. The statistical properties of reciprocal space are also considered, along with probability methods for centrosymmetric crystals. The final chapter looks at some crystallographic programs in FORTRAN. This monograph will be a valuable resource for crystallographers as well as physics students and researchers interested in the application of computing methods to crystallography.
Preface
Part I. Algebra
1. Matrix Operations
2. Matrix Inversion and Solution of Equations
3. Application of Matrix Operations
4. Algebra of Least Squares
5. Structure Factor Routines
6. Least-Squares Routines
7. Latent Roots and Vectors
8. Applications of Latent Roots and Vectors
9. Convergence of Iterative Processes
10. Fourier Series Routines
11. Data Reduction Routines
Part II. Statistics
12. General Theory of Statistics
13. Errors in Fourier Series
14. Errors in Least-Squares Methods
15. Statistical Properties of Reciprocal Space
16. The Scaling of Intensities
Part III. Phase Determination
17. Probability Methods for Centrosymmetric Crystals
18. Applications of the Sayre Sign Relationship
19. Isomorphous Replacement Methods
Part IV. Programming
20. Some Crystallographic Programs in FORTRAN
Appendix
Examples
Answers to Examples
References
Index
- No. of pages: 264
- Language: English
- Edition: 1
- Published: October 1, 2013
- Imprint: Pergamon
- Paperback ISBN: 9781483124452
- eBook ISBN: 9781483156873
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