chem cryst
CRYSTALS manual
University of Oxford


chem cryst news



Crystals Primer

Chapter 13: Documentation

13.1: The Manual
13.2: On-line HELP
13.3: Command summary

The main documentation is the Reference Manual.

While CRYSTALS is running, the user can also get various types of information on-line.
 


[Top] [Index] Manuals generated on Wednesday 8 November 2006

13.1: The Manual

The Manual is voluminous but moderately complete and accurate. The chapters are organised to roughly follow the path of an analysis, but tables are appended to this guide as aide-memoires for commands and data lists.
 


[Top] [Index] Manuals generated on Wednesday 8 November 2006

13.2: On-line HELP

The on-line documentation consists of text files giving tips and advice.

      !\HELP             HELP
  or
      !\HELP             topic
  or
      !\INDEX             INDEX
  or
      !\INDEX             topic
 



[Top] [Index] Manuals generated on Wednesday 8 November 2006

13.3: Command summary

CRYSTALS uses a master system-data-base containig the definitions of all COMMANDS and LISTS. This can be interogated to get terse aide-memoires of COMMANDS and LISTS.

\COMMANDS

This COMMAND should only be issued after any preceeding COMMANDS have executed to completion. Its format is:

      !\COMMANDS      commandname
  or
      !\COMMANDS      LIST      listnumber
 


Query facility

Once a COMMAND is initiated, information about its directives and parameters can be obtained by starting a line with '?'. This facility will not work if an error has occured during the input of the current COMMAND.

       !\FOURIER
       !?
       !?MAP
       !?MAP            TYPE
       !MAP             TYPE=DIFF
       !END
 


In this example, the first ? produces a list of available directives, the second a list of parameters for MAP, and the third a list of permitted map types, and the default choice.
 



[Getting Started | Example Of A Simple Structure | Overview | Basic Data Input | The Model | Fourier Maps | Preparation Of The Model | Refinement | Seeing The Structure | Molecular Geometry | Publication Listings | Cif Files | Documentation | The Data Base | Tailoring The Program | Advanced Refinements | Scripts | Data Lists And Instructions ]

Crystals Now!  Manuals NOW!

© Copyright Chemical Crystallography Laboratory, Oxford, 2006. Comments or queries to David Watkin - david.watkin@chem.ox.ac.uk Telephone +44 1865 285019. This page last changed on Wednesday 8 November 2006. The website was re-generated on Wednesday 8 November 2006. Choose your nearest mirror for faster access: [ Original | CCP14 UK Mirror | CCP14 Canadian Mirror | CCP14 USA Mirror | CCP14 Australian Mirror ]
Authorised people, edit: this file, news, tree, template, stylesheet. Rebuild website.