Content of the Manual

The Manual is intended both as an introduction to the Library for new users and as an aide memoire for more experienced users. Some familiarity with the use of FORTRAN is assumed, including the use of a computer to make and edit files and to compile, link and run FORTRAN jobs.

Scope

The manual indicates how to use all members of CCSL except those specifically written for Profile Refinement, for which separate documentation is available.

Changes

This revision of the Manual describes the system as of October 2001. Inevitably, some of the information will change as the library develops. New editions of the Manual will reflect important changes in the system.

Content of the chapters

This Chapter ends with two sample jobs, followed through in enough detail to introduce various necessary ideas. The other chapters describe different aspects of the Library and need not necessarily be read in sequence.

Chapter 2 gives an overall view of the Library. It should also help the user to discover what is provided, and to begin to appreciate the system as a whole. At the end is a classified list of all the available routines.

Chapter 3 describes the Crystal Data File , which contains the data describing the crystal structure, essentially, all data other than lists of reflections, observations etc. The bulk of the chapter provides detailed descriptions of the formats in which these data must be provided.

Chapter 4 describes the input of other data, such as lists of observations for Least Squares Refinement, etc. There is also a section on the creation and use of input/output files.

Chapter 5 introduces the Least Squares Refinement facilities which the system provides, and explains some of the terminology for users who want to refine something a little different from what is already available.

Chapter 6 explains how the CCSL deals with magnetic structures.

Chapter 7 describes how to run jobs, with reference to operating systems under which CCSL has been implemented. A list of some currently available main programs is given.

Content of the appendices

The Appendices collect together lists of information useful for reference, to obtain further understanding of the system, or for writing new programs. They will usually be available separately from the Manual.

Appendix A lists the routines alphabetically, with explanation of:

prerequisite calls or settings,
what is altered or output by the routine,
what the routine is used for, and, briefly, how it works.

For each routine Appendix A lists which other routines it calls, and which routines call it. It also catalogues the COMMON blocks that it declares and the items that it accesses from each. This information was originally provided in Appendix B which is now obsolete.

Appendix C lists all the labelled COMMON, with brief descriptions of its contents. There are also lists of which routines refer to which items in the COMMON.

Appendix D describes some main programs which are available and how to use them. It also gives information about them similar to that provided for the library subroutines in Appendix A. A new user may at first find what he wants here, but will probably move on to developing his own main programs from the existing ones.

All the material for the Appendices is contained within CCSL itself, and there are programs available to create the Appendices from the Master File.