New version of the WinGX Single crystal suite by Louis Farrugia
l.m.d.cranswick at dl.ac.uk
Mon Dec 10 11:22:53 EST 2001
There is a new version of WinGX by Louis Farrugia which is freely
available for academic and student users via the internet.
Existing licence files will work with the new version.
New additions include a preliminary GUI for Shelxd; twin menu which
implements Simon Parson and Bob Gould's ROTAX and creates HKLF5 files;
can spawn Crystals (Watkin, Cooper, et al) as well as Shelxl (George
Sheldrick) for structure refinement; Larry Finger's VOLCAL for
calculating polyhedral volumes has been added.
The complete list of new options are:
(a) preliminary GUI for SHELXD
(b) minor changes to KappaCCD Data Processing and MAPVIEW GUI's
(c) new TWIN menu which implements ROTAX (thanks to Simon Parsons)
and Make HKLF5 (LJF).
(d) options to import/export SORTAV reflection files and to add
a batch number to free format import of reflections files
(e) option to use huge version of SHELXL-97 for very large
structure. This option is set from Shelxl panel in WinGX Preferences
(f) If WinGX detects that a recent Windows version of Crystals
(David Watkin and coworkers - Oxford) is installed, a new menu
item on the Refine menu is added. This allows users to transfer
data easily between WinGX and Crystals - it is anticipated that
this interface will improve with time. Thanks to Richard Cooper
for much helpful advice in this matter.
(g) the number of job subdirectories which WinGX will recognise
has been increased from 200 to 500
(h) new program added as a quick test of data quality for
high-redundancy data sets (e.g. from area detectors).This
is executed from the KappaCCD Data Processing GUI.
(i) two new reflection filter routines have been added to replace
Data-HKL EDIT-APPLY LIMITS. These are more flexible than the
previous routines, and may be accessed from the Data-HKL EDIT
menu and the KappaCCD-Process data GUI.
(j) Larry Finger's routine VOLCAL which calculates polyhedral
volumes has been added.
(k) The options on the Help menu which select individual document
files now use the Windows shell to open them. As a result, if
the requisite program is already running, the document will be
loaded into that instance, rather than launching a new instance.
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Birkbeck University of London and Daresbury Laboratory
Postal Address: CCP14 - School of Crystallography,
Malet Street, Bloomsbury,
WC1E 7HX, London, UK
Tel: (+44) 020 7631 6849 Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick at dl.ac.uk
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