Computing Methods in Crystallography

Content: Front Matter , Page iii Copyright , Page iv PREFACE , Pages vii-viii , J.S. ROLLETT CHAPTER 1 - MATRIX OPERATIONS , Pages 3-12 CHAPTER 2 - MATRIX INVERSION AND SOLUTION OF EQUATIONS , Pages 13-21 CHAPTER 3 - APPLICATION OF MATRIX OPERATIONS , Pages 22-31 CHAPTER 4 - ALGEBRA OF LEAST SQUARES , Pages 32-37 CHAPTER 5 - STRUCTURE FACTOR ROUTINES , Pages 38-46 CHAPTER 6 - LEAST-SQUARES ROUTINES , Pages 47-56 CHAPTER 7 - LATENT ROOTS AND VECTORS , Pages 57-65 CHAPTER 8 - APPLICATIONS OF LATENT ROOTS AND VECTORS , Pages 66-72 CHAPTER 9 - CONVERGENCE OF ITERATIVE PROCESSES , Pages 73-81 CHAPTER 10 - FOURIER SERIES ROUTINES , Pages 82-88 CHAPTER 11 - DATA REDUCTION ROUTINES , Pages 89-95 CHAPTER 12 - GENERAL THEORY OF STATISTICS , Pages 99-106 CHAPTER 13 - ERRORS IN FOURIER SERIES , Pages 107-111 CHAPTER 14 - ERRORS IN LEAST-SQUARES METHODS , Pages 112-116 CHAPTER 15 - STATISTICAL PROPERTIES OF RECIPROCAL SPACE , Pages 117-132 CHAPTER 16 - THE SCALING OF INTENSITIES , Pages 133-148 CHAPTER 17 - PHASE DETERMINATION FOR CENTROSYMMETRIC CRYSTALS BY PROBABILITY METHODS , Pages 151-165 CHAPTER 18 - THE APPLICATIONS OF THE SAYRE SIGN RELATIONSHIP TO STRUCTURE DETERMINATION , Pages 166-182 CHAPTER 19 - ISOMORPHOUS REPLACEMENT METHODS , Pages 183-188,188a,188b,189-203 CHAPTER 20 - SOME CRYSTALLOGRAPHIC PROGRAMS IN FORTRAN , Pages 207-220 APPENDIX , Pages 221-224 EXAMPLES , Pages 225-232 ANSWERS TO EXAMPLES , Pages 233-247 REFERENCES , Pages 248-250 INDEX , Pages 251-256 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 sol ..