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Computing Methods in Crystallography
1st Edition - January 1, 1965
Editor: J. S. Rollett
9 7 8 - 1 - 4 8 3 1 - 8 1 3 2 - 5
Computing Methods in Crystallography is a collection of lectures delivered at a Summer School, held in Oxford in August 1962. The book presents the underlying mathematics and… Read more
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Computing Methods in Crystallography is a collection of lectures delivered at a Summer School, held in Oxford in August 1962. The book presents the underlying mathematics and computing methods in crystallography. The text covers topics on the algebra required for the fundamental operations of transformation of coordinates, interpolation, approximation of trigonometric and exponential functions, solution of linear equations and derivation of latent roots and vectors; methods for calculation of structure factors, least-squares adjustment, and Fourier series evaluation; the theory and practice of intensity scaling and symmetry determination; and methods of direct phase determination. Crystallographers, physicists, and students in allied fields will find the book very useful.
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