Computing Methods in Crystallography

Computing Methods in Crystallography

1st Edition - January 1, 1965

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  • Editor: J. S. Rollett
  • eBook ISBN: 9781483181325

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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.

Table of Contents

  • 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



    Answers to Examples



Product details

  • No. of pages: 264
  • Language: English
  • Copyright: © Pergamon 2013
  • Published: January 1, 1965
  • Imprint: Pergamon
  • eBook ISBN: 9781483181325

About the Editor

J. S. Rollett

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