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CRYSTALS Version 14.03
is available as a beta-test.
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. |
Chem Cryst through the ages1949-2002Spelling errors and omissions may be sent to: david.watkin@chem.ox.ac.uk [Historical | Bowling | ECM 19 | IUCr 18 | ECM 20 | Durham | BCA 2004 | Didcot ] |
© Copyright Chemical Crystallography Laboratory, Oxford, 2010.
Comments or queries to David Watkin -
david.watkin@chem.ox.ac.uk Telephone +44 1865 285019.
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