Crystals Manual

Chapter 1: Introduction To The System

1.1: Layout of this manual
1.2: Status


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1.1: Layout of this manual

This manual is organised as follows
1.0 Introduction
2.0 Definitions and Conventions
2.3 Immediate commands - tailoring the program
3.0 The CRYSTALS database
4.0 Initial Data input
5.0 Reflection data
6.0 Atoms and Parameters
7.0 Structure factors and least squares
8.0 Fourier and Patterson maps
9.0 Geometry and Results
9.14 Graphics - CAMERON
10.0 Twinned Data
11.0 The Basic Matrix Calculator

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1.2: Status

Version 14 of CRYSTALS continues to be based on a version (Issue 2) written by J.R. Carruthers in collaboration with J.S.Rollett during 1977-78, which was a rewrite of the 1975 CRYSTALS system implemented on the ICL 1900 series of computers. It contains significant contributions by Paul Betteridge, David Kinna, Lisa Pearce, Allen Larson, and Eric Gabe and many students and visitors to the Chemical Crystallography Laboratory, Oxford. The graphical user interface (GUI) was written by Richard Cooper as part of a Part II and D Phil project (supported by a CCDC studentship) in collaboration with Ludwig Macko and Markus Neuburger in Basel, who were working on a parallel Macintosh interface.
A suitable citation is:
Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K., Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

While CRYSTALS can still be executed in 'batch mode' (ASCII file in, ASCII file out), the major demand is now for the version running under Windows on Intel processors, with some small demand for the LINUX version. The GUI permits the user to continually see the structure as it develops, and to interact with it and the analysis through conventional windows features. The 'command line' and 'use file' modes have been retained for experienced users, or users wishing to explore new ideas. The 'SCRIPTing' language has been extended to enable full control and design of the user interface to be handled from ASCII files.


© Copyright Chemical Crystallography Laboratory, Oxford, 2011. Comments or queries to Richard Cooper - Telephone +44 1865 285019. This page last changed on Wednesday 27 April 2011.