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Computing methods in crystallography /
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,...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor Corporativo: | |
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Oxford ; New York :
Pergamon Press,
[1965]
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| Edición: | First edition]. |
| Colección: | Proceedings of summer schools organised by the Oxford University Computing Laboratory and the Delegacy for Extra-mural studies ;
v. 2. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Front Cover; Computing Methods in Crystallography; Copyright Page ; Table of Contents; PREFACE; PART I: ALGEBRA; CHAPTER 1. MATRIX OPERATIONS; MATRIX NOTATION; MATRIX ADDITION; SPECIAL MATRICES; SCALAR MULTIPLICATION; MATRIX MULTIPLICATION; SCALAR PRODUCT; TRANSPOSITION; FORMS; NORMS; PARTITIONED MATRICES; CHAPTER 2. MATRIX INVERSION AND SOLUTION OF EQUATIONS; THE INVERSE TRANSFORMATION; SOLUTION OF SIMULTANEOUS EQUATIONS; GAUSS ELIMINATION; POSITIVE DEFINITE MATRICES; THE CHOLESKI PROCESS; MATRIX INVERSION; CHAPTER 3. APPLICATION OF MATRIX OPERATIONS; NATURAL AND ORTHOGONAL AXES
- SYMMETRY OPERATIONSDISTANCE AND ANGLE CALCULATIONS; DIFFRACTOMETER CALCULATIONS; LOCATION OF HYDROGEN ATOMS; CHAPTER 4. ALGEBRA OF LEAST SQUARES; LINEAR OBSERVATIONAL EQUATIONS; NON-LINEAR OBSERVATIONAL EQUATIONS; WEIGHT OF FUNCTIONS OF UNKNOWNS; ELECTRON DENSITY INTERPOLATION; CHAPTER 5. STRUCTURE FACTOR ROUTINES; GENERAL CONSIDERATIONS; CALCULATION OF TRIGONOMETRIC FUNCTIONS; FORM-FACTOR INTERPOLATION; A GENERAL PURPOSE STRUCTURE FACTOR ROUTINE; SPECIAL PURPOSE ROUTINES; CHAPTER 6. LEAST-SQUARES ROUTINES; OBSERVATIONAL EQUATIONS FOR REFINEMENT; NORMAL EQUATIONS; CHOICE OF PARAMETERS
- SOLUTION OF EQUATIONSREPEATED USE OF THE NORMAL MATRIX; A GENERAL PURPOSE LEAST-SQUARES REFINEMENT ROUTINE; CHAPTER 7. LATENT ROOTS AND VECTORS; PROPERTIES OF LATENT ROOTS AND VECTORS; THE MODAL MATRIX; SYMMETRIC MATRICES; METHODS OF COMPUTING LATENT ROOTS AND VECTORS FOR SYMMETRIC MATRICES; CHAPTER 8. APPLICATIONS OF LATENT ROOTS AND VECTORS; PRINCIPAL ATOMIC VIBRATION DIRECTIONS; PRINCIPAL PLANES FOR SETS OF ATOMS; LAYER SCALE-FACTORS; RIGID BODY OSCILLATIONS; CHAPTER 9. CONVERGENCE OF ITERATIVE PROCESSES; DIRECT AND ITERATIVE SOLUTION OF LINEAR EQUATIONS; STATIONARY METHODS
- ACCELERATION OF STATIONARY PROCESSESGRADIENT METHODS; APPLICATION TO LEAST-SQUARES REFINEMENT; CHAPTER 10. FOURIER SERIES ROUTINES; METHOD OF CALCULATION; A GENERAL ROUTINE; SLANT PLANE FOURIER SERIES; CHAPTER 11. DATA REDUCTION ROUTINES; INTRODUCTION; ABSORPTION CORRECTIONS; LORENTZ AND POLARISATION CORRECTIONS; SPOT SHAPE CORRECTIONS; SORTING ROUTINES; SCALING; ANALYSIS OF DISCREPANCIES; MODIFICATION FUNCTIONS; PART II: STATISTICS; CHAPTER 12. GENERAL THEORY OF STATISTICS; INTRODUCTION; ASSESSMENT OF THE ACCURACY OF MEASUREMENTS; DISTRIBUTION OF THE SUM OF INDEPENDENT RANDOM VARIABLES