Computing Methods in Crystallography

Computing Methods in Crystallography

1st Edition - October 1, 2013

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  • Editor: J. S. Rollett

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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 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.

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 1965
  • Published: October 1, 2013
  • Imprint: Pergamon

About the Editor

J. S. Rollett

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