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[sdpd] RIET:Updated ORTEP-3 for Windows and WinGX single crystal suite by Louis Farrugia.
While the following is mainly optimised for single crystal
structure solution and refinement - it can still be useful
for powder diffraction as well.
------------------------------------------------
There is an update of ORTEP-3 for Windows and the WinGX suite by
Louis Farrugia
http://www.chem.gla.ac.uk/~louis/software/
and CCP14 mirrors:
http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/software/
http://ccp14.sims.nrc.ca/ccp/web-mirrors/farrugia/~louis/software/
http://ccp14.minerals.csiro.au/ccp/web-mirrors/farrugia/~louis/software/
WinGX includes and/or seemlessly inter-links to a mega-wide variety of
single crystal software for indexing, absorption correction, cell
transformation, solution (Shelx 86/97/D, Sir92/97/2002, Patsee, Dirdif -
and auto-structure building using PHASEX), refinement (Shelx, Crystals,
Jana and Xtal - with the option of SXGRAPH - GUI interface for running
Shelxl97), structure viewing (Cameron, Ortep-3, Struplo, Pluton/Platon,
Schakal, RasMOL, Gretep), Fourier contour map generation and viewing;
validation (including CIF validation, Parst and Platon) and
photorealistic structure rendering (Raster3D and Povray based) - plus a
few dozen or so extra useful programs.
--------
For WinGX:
Most of the improvements relate to bug fixes and also feature enhancements
such as linking to the CCDC Mercury and enCIFer software (via Graphics and
Analyse menu)
For ORTEP-3 for Windows :
A full list of changes is below below:
---------
WINGX:
03-01-05 Version 1.70.00.
New version of SALFLIBC.DLL and numerous small bug fixes
(a) Lazy-Pulverix. The bug which caused a crash if chlorine was one of
the elements in the compound is fixed.
(b) The mapfile written by FFT was formatted incorrectly for
interpretation by MapView. This is now fixed. All mapfiles written by
FFT or Slant-Fourier now have the extension .mpf to avoid conflict with
maps written by other programs such as SIR. These are either called
"fourXXX.mpf","slantXXX.mpf" or "fftXXX.mpf" and up to 999 can be
written into the same directory. Old maps should be renamed with a .mpf
extension in order to load them into MapView. Some minor bug-fixes also
made in MapView.
(c) For some reason, the new version of SALFLIBC.DLL causes the toolbar
icons to be displayed in technicolor, even when not selected ?
(d) Bug fix in SXGRAPH when writing out INS files files with more than 6
scale factors and when reading SHELX input files with ! comments.
(e) Some minor changes in the way PLATON programs are run, e.g. Validate
FCF will only run if a SHELX-FCF file in CIF format is present.
(f) Bug fix in program HKL TOOLS for memory assignment
(g) Implementation of new CIF items (Cif Dic ver 2.3) _space_group_*
data items. Many programs will still treat the absence of the old data
names as an error, so the user may choose to write CIF's using either
convention.
(h) When editing the STRUCT.CIF file, WinGX will now look for the most
recent .lst file from a structure solution program. This is used decide
the default CIF entry for structure solution program (user may still
override this).
(i) The program KCDImageTool has been modified so that if the Denzo
integration log files (usually called denzos*.log) are present in the
same directory as the image files, then it is possible to get a contour
plot of the averaged profiles and view individual profiles in 3D. The
contour plot window will follow changes to the displayed KCD image, and
a PostScript file is written when the Profile Window is initially
opened.
(j) The main WinGX Data menu has been slightly rearranged to make it
more logical. Menu items are arranged in either the "Serial detector"
item or the "Area detector" item. All work on the "Serial detector"
programs is now halted (except for any bug fixes). The Import
SMART/SADABS menu item allows import of either SMART RAW files (best if
P4P file is also present), or SADABS imput or output files for Nonius
(.sad or sad.hkl). If RAW files are found in the directory, their import
will be the default action. Up to 50 RAW files may now be imported in
one session.
(k) A new interface to the CCDC Mogul program has been implemented. If
WinGX detected that Mogul is installed on your machine, a new menu item
under Analyse menu appears. This allow the user either to launch the
Mogul GUI directly or to perform an automatic analysis of their current
structural model. Mogul is most useful if the CDCD data base is also
installed on the PC.
(l) The directory strtucture of WinGX is changed slightly. All
executables (apart from wingx32.exe) are now installed into the bin
directory (previously called for_prog). The Platon executable and
CHECK.DEF are no longer included in the WinGX installation, since they
are updated so frequently. They may be obtained by a separate download.
(m) If WinGX detects that the CCDC programs Mercury and enCIFer are
installed, new menu items (in Graphics and Analyse menu's) are added to
launch these programs
(n) Raster3d has been updated and a completely new GUI added.
(o) Dirdif-99 has been updated to the Nov-99 release.
For ORTEP-3 for Windows
03-01-05 Version 1.08
(a) Some minor bug fixes, especially involving PART instructions in
SHELX files.
(b) Raster3D has been updated in WinGX and some modifications to the
Raster3D interface have been required. It is now possible to launch the
Raster3D program from Ortep for Windows (assuming WinGX is installed).
(c) Some more web interfaces in the Help Menu
(d) When the Ortep Window is resized, the drawing is now correctly
portioned. Part of the main Window is inherently not scalable, so the
text display may be obscured when resizing.
(e) The printed diagram should now be correctly proportioned, regardless
of the aspect ratio of the printer and monitor.
==============================
--
-----------------------
Lachlan M. D. Cranswick
Contact outside working hours /
Coordonnees en dehors des heures de travail:
E-mail / courriel: lachlan...@melbpc.org.au Home Tel: (613) 584-4226
Mobile/Cell: 613 401 3433 WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0
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