Contents

• INTRODUCTION TO CCSL
  • Content of the Manual
    • Scope
    • Changes
    • Content of the chapters
    • Content of the appendices
  • An introductory example
  • Explanation of the Example
  • Comments on the example output
  • A More Elaborate Example
  
  
• THE STRUCTURE OF THE SYSTEM
  • CCSL As a FORTRAN Library
    • Language
    • Portability
  • The Master File
    • Sequence of Routines
  • Routines Available
  
  
• THE CRYSTAL DATA FILE
  • Introduction
  • Input of the Crystal Data File
  • CCSL Free Format Input
    • Definitions for Free Format Items
    • Examples
    • Special Words
  • General Remarks on Crystal Data Cards
  • Routines to Read Specific Crystal Data Cards
  • Crystal Data Card Descriptions
    • Initial Letters
    • Systems of Axes
  • A Atomic positions etc.
  • B Bond lengths and angles
  • C Cell parameters
  • D Diffraction information
  • E Extinction Correction Data
  • F Form or scattering factors
  • G Data for absorption and extinction corrections
  • I Instructions to programs
  • J Data for structure factor calculations using multipole form factors
  • L Least Squares Refinement information
    • Words Concerned with LSQ Parameters
    • Words Concerned with Slack Constraints:
  • M Map-drawing information
  • N Title for job
  • P Polarisation Data
  • Q Data for magnetic structure factor calculations
  • S Space group symmetry
  • T Anisotropic temperature factors
  • U Asymmetric unit definition
  • V Space group representations
  • W Information about atomic wave-functions
  • X Left free for the user
  • Y and Z Comments
  
  
• INPUT AND OUTPUT OF OTHER DATA
  • Introduction
  • Input of Least Squares Data
  • Input of Fourier Data
  • File Handling and the Use of Input/Output Units
    • Opening a File to be Read
    • Opening an Output File
    • Options Available when Opening Files
    • Exit from NOPFIL
    • Closing Files
    • Examples of the Use of NOPFIL
  • Printed Output Files: Use of subroutine TESTP
  • Graphical Output
    • Plotting in colour
    • Plotting Symbols
  
  
• LEAST SQUARES REFINEMENT USING CCSL
  • What We Mean by LSQ
  • Parameters and Variables
    • Parameters
    • Basic Variables
    • Strict Constraints
    • Parameter Names
    • Families of Parameters
  • Examples of Least squares programs
    • DSLSQ
    • Structure Factor LSQ
    • Interpretation
  • Making Other Least Squares Programs
  
  
• MAGNETIC STRUCTURES AND STRUCTURE FACTORS
  • Description of a Magnetic Structure
  • Types of Magnetic Order
  • Symmetry constraints on magnetic parameters
  • Magnetic Structure Factors
  • Magnetic Domains
  
  
• USING THE SYSTEM
  • Running Black Box Jobs
  • The Listing File
  • Running New or Changed Programs
  • Use of Scratch COMMON
  • Main Programs Currently Available
    • Test Data
  • Conditions of Use
    • Disclaimer
    • Copying
    • Authors

APPENDICES AVAILABLE SEPARATELY

Appendix A

ROUTINE SPECIFICATIONS: in alphabetical order,in more detail

Appendix B

Tree structure: how the routines fit together (information now in Appendix A)

Appendix C

LABELLED COMMON: alphabetical list with descriptions

Appendix D

MAIN PROGRAMS AVAILABLE: details

Appendix E

TOOLS TO MANIPULATE THE MASTER FILE details