chem cryst
X-ray Crystallography
University of Oxford
chem cryst news
This version has involved a major tidy-out of the SCRIPTS. There are 476 of them, plus associated data files, so that there is a real chance that something has been broken. If a required script has been inadvertently removed, you should get a plain-language message asking you to contact Oxford.
The changes made by Richard Cooper to the GUI drivers seem to be working well, giving very good performance with modern graphics cards.
Input of reflection data from various sources in now handled uniformly. cif import of basic data (.cif) and reflection data (.fcf) has been improved. Restrained refined optimisation of Hydrogen atoms is now standard in model building, and can be invoked at any time. Riding refinement remains standard for the final stages to satisfy IUCr observation:parameter ratios.
Oxford University has agreed that sources and exectutables of CRYSTALS can be made Open Source once appropriate copyright messages have been included in all the files. This applies to both educational and commercial uses.
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.
University of Oxford Chemical Crystallography Laboratory
The Chemical Crystallography Laboratory is located in the basement of the new Chemistry Research Lab on the corner of South Parks Road and Mansfield Road. The laboratory contains state of the art crystallographic diffraction equipment, laboratory space for sample preparation, office space for computational and theoretical work.
The Structure Analysis Service is run by Amber Thompson, who
has recently joined us from Judith Howards lab in Durham.
Members of other groups within Chemistry
are encouraged to do their own
structural analyses, and space, computers and patient tuition
are available for them in the laboratory.
David Watkin's group
currently consists of two Post Docs (James Heastier & Mustapha Sadki)
and an emeritus professor (Terry Willis).
The Chemical Crystallography Laboratory has a long history of involvement
in software development. Our software, CRYSTALS
(for single crystal X-ray structure refinement and analysis)
is used world wide.
Oxford University has agreed that the code and exectutables of CRYSTALS
can be made Open Source once appropriate
copyright
messages have been included in all the files.
This applies to both educational and commercial uses.
The internal data-structure of CRYSTALS has now (after 30 years)
reached its limits, so that major developments to the program have
become increasingly difficult.
Minor enhancements and bug-fixes continue to be made,
so that the program could be maintained into the next decade.
Making CRYSTALS Open-Source has greatly improved the possibility
that the internal data structures will be replaced while preserving
or enhancing the crystallographic features.
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