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CRYSTALS manual
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Many small changes in Regularise Replace thanks to a CRYSTALS workshop in Toulouse organised by Carine Duhayon and Laure Vendier. Cif generator now properly includes esds on refined hydrogen bonds, has incrreased figure-fields for cell parameters, and appends constraint and restraint information as _iucr_ data items at end of cif. Improved scaling of difference Pattersons - see forthcoming paper by Flack, Sadki, Thompson etc. Absolute configuration routine (based on PLATON with Ton's permission) extended to provide more diagnostics and additional data to be re-input as absolute-structure strengthening restraints (see paper by Howard etc above). Error tracking for "USE" files has been improved.
Collaboration with Ernesto Mesto (Dipartimento Geomineralogico - Università degli Studi di Bari) uncovered over-sights in the original 1979 code, which lost contributions when a twin component fell onto a centring absence. Difference maps with twinned data now seem to reveal hydrogen atoms very reliably.
Bob Carruthers worked with John Rollett and Keith Prout to produce the core data management and crystallographic subroutines upon which CRYSTALS is built. It was his vision and meticulous attention to detail which provided a kernel which still works well after 40 years of change in computing technology.
Crystals Wiki:
An online collaborative space/forum for the CRYSTALS software.
Crystals Worked Examples:
This is a step by step guide to the solution and refinement of two example structures using
the graphical user interface and GUIDE, and
starting from SHELX style HKL and INS files. Both of these data sets are included in
the distribution of CRYSTALS.
The Crystals Manual:
It is not recommended that you read the whole CRYSTALS manual
in one go. However, it is a useful place to find out all the available options
for commands that are not accessible directly through the new graphical user interface
and prewritten scripts.
The Frequently Asked Questions:
Sections include frequently answered answers to common problems and also how to carry
out types of refinement and analysis (e.g. find the angle between a bond and a plane of atoms).
The Cameron Manual:
Full description of all the commands available in the graphics package Cameron, which
is available inside CRYSTALS. These commands should also work in the
version of Cameron distributed with WinGX.
The Crystals User Guide and
The Crystals Primer:
are shorter documents
both giving examples of common commands used during a refinement. Users who choose to
shun the command line will not like these documents.
The Menu and toolbar:
is a brief
overview of the graphical user interface. Due to the rate of development of the
interface, this is usually slightly out-of-date, but the basic design is the same.
The Getting Started:
document gives
a very quick overview of how to organise your data and run CRYSTALS on it, how to
start up the 'GUIDE' (a key feature using the graphics and scripting language of
CRYSTALS), and how to import data from a SHELX file.
The Index:
is an index into all of the sections of the manual listed here. Some sections are better
indexed than others.
If you are not used to CRYSTALS yet, you might be wondering what 'lists' are. See this section of the CRYSTALS manual to put your mind at ease.
Your comments and corrections are welcomed.
[Documentation | Frequently Asked Questions | Crystals Primer | Crystals User Guide | Crystals Manual | Cameron Manual | Menu and toolbar | Getting Started | Crystals Worked Examples | Index ]
