10-01-05 Version 1.70.01
(a) Bug fixes for long file names and long project names
(b) Updated Denzox to output reflection files suitable for
SADABS
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.
23-01-03 Version 1.64.05.
Many minor bug fixes, including
(a) A major bug, fortunately affecting very few installations
now has a work around. It normally only affects Win98 with
a very fast processor and results in Windows crashing and
then either rebooting automatically or giving the blue
screen. If you have experienced this problem with any of
the programs in WinGX, then set a new environment variable
SALFENVAR in your autoexec.bat file (Win 95/98/ME) or
in System menu of Control Panel (Win NT/2000/XP). The value
should be set to MASK_UNDERFLOW.
e.g. set SALFENVAR=MASK_UNDERFLOW
(a) Fixed problem with DIST calculation in CAMERON
(b) Make -nodirectrendering the default option for Mercury1.1
due to a bug in this program when saving BMP or PNG files
(c) Bugfix for PROFIT and HKL-PROFILES when reading Siemens P4
diffractometer file.
(d) Bugfix for SXGRAPH writing numerical SFAC entries to INS file
(e) The installation program has been changed so that installations
to non-default directories should now work more automatically.
(f) Long names for compound ID should now work (max 80 characters).
Note that the Change Job Dialog box assumes that the compound
ID and sub-directory name are identical.
(g) The GUI for THMA has been extensively modified. It should
provide the user with direct access to virtually all the
facilities in THMA11 and THMA14c, without having to manually
edit the input files. It is now also possible to read atomic
parameters from a CIF file.
(h) Several small bug fixes in SIR92 and associated GUI.
(i) SYMMOL has been updated to the latest version (which includes
several bug fixes)
(j) The interface to the SIR programs has been modified, and an
interface to the new program SIR2002 has been added.
New facilities
(a) The program will automatically look up the WinGX web-site
to determine if a new program version is available, and
allow the user to download the new version. Of course this
will only work if the PC is connected to the Internet. This
is automatically carried out if more than 8 hours have
elapsed since the last time the program was run. It is
possible to switch off this feature (it is switched off by
default), and it is also user selectable from the HELP menu.
(b) On installation, if no prior WINGX.INI file is found, the
program will search your hard drive for all the plug-in
programs currently supported by WinGX
(c) The FFT Fourier program now has a 2D-projection along any
reciprocal cell axis.
(d) Data plots using the DPLOT program of David Hyde. This is
available from http://www.dplot.com for a small fee ($32)
and is an excellent plotting program for 2D and 3D data.
It is available if the .GRF files are registered on your
computer.
(e) Bubble help is available on a few menus. This will be
extended in future releases.
(f) The program CROMER is now provided in the WinGX release
and will no longer be available as a stand-alone program.
(g) It is now possible to run all the absorption corrections
which use PLATON in the NOCHECK mode, whereby errors in
the direction cosines are ignored.
(h) If the environment variable XTALHOME is found to be set,
an installation of the program system XTAL 3.7.2 (or higher)
is assumed. It is then possible to import the SHELX data
into this program system and run several jobs directly from
the GUI. Work is still under way by Doug du Boulay into the
full implementation of this version, but a PRELIMINARY
working version can be downloaded here.
PLEASE NOTE : this version is completely unsupported and
no queries regarding this matter will be answered.
10-07-02 Version 1.64.04.
Numerous bug fixes, including
(a) Bug fix in SXGRAPH correcting TWIN matrix wrongly written.
(b) Fixed problem with long fullpath names and Render/Cameron
(c) Fixed several small bugs and inconsistencies with SORTAV
and its GUI
(d) The dynamic menus sometimes caused the program to crash
with Windows NT/2000/XP. This was due to a bug in the
Salford library SALFLIBC.DLL which has been present for years.
It is now fixed, but as a work-around I introduced a new item
in the WINGX.INI file called UseDynamicMenus, which should be
set to "no" if you wish to use the new system for supplying
filenames (I actually prefer it).
By default, UseDynamicMenus=yes. This option can also be set
from the WinGX Preferences Dialog Box. If you wish to use the
dynamic menus, there is an instant "refresh" of these menus
available under File-System.
(e) A more recent version of CAMERON is used which fixes a few bugs
(f) The history facility now stores the compound name as well as the
folder
New facilities
(a) HKL Tool - a new program to analyse reflection data and assign
a space group (written from scratch). The program uses dynamic
memory and can read an arbitary number of reflections (only
limited by the available memory).
(b) Backup facility. If the appropriate checkbox on the SHELX
preferences is set (File-System-Preferences) then each time
SHELXL97 is run, a backup copy of the RES file will be saved
to subdirectory "backup". A new menu item on the Refine menu
will then appear, allowing the user to restore any selected
backup to name.INS.
(c) LIST FOLDER now uses the WindowsExplorer so it is possible to
delete/copy/rename files using this system facility. The
previous menu items under File menu COPY/RENAME are thus now
superfluous and have been removed.
(d) The Space group Tool (previously SPGR_INFO) cann now be used
to change the equivalent positions in the name.INS file and the
spacegroup information in STRUCT.CIF
(e) SHELXD GUI has been slightly modified to allow for the twinning
instructions. The ability to solve ab initio structures from
twinned data is a major improvement.
(f) WinGX can autodetect the installations of CRYSTALS, JANA2000 and
the CCDC's graphics program Mercury. Menu items for these programs
are added automatically.
(g) The interface between WinGX and Platon is changed to simplify
usage. The chosen input file is always copied to the file
PLATON.INPUT and the current reflection file to PLATON.HKL.
All output files therefore have the prefix "PLATON.*" and may
be deleted automatically (Preferences menu)
(h) Program manuals are now all supplied as PDF files. These
require the free Adobe Acrobat Viewer (links provided).
(i) Some useful weblinks have been added to the main menu.
10-02-02 Version 1.64.03b.
(a) Bug fix in Sortav GUI (KappaCCD Data Processing). This was
inadvertently caused by a recent change and prevented Sortav from
reading instruction files correctly.
(b) bug fix in Import CIF (model) routine concerning occupancies
in resultant SHELX file.
(c) Update of Crystals interface, effective with the latest
versions of Crystals 2000.
(d) Will now read SHELXL listing file called name.LST (as from
"official" SHELXL version) to get parameter errors.
(e) WinGX version of SHELXD included in release.
(f) bug fix for "sleep" bug and Windows ME - see faq.html
11-12-01 Version 1.64.03a. A few very minor bug fixes. Includes a version
of Platon which fixes bug in TwinRotMat option.
10-12-01 Release of v1.64.03. This minor release fixes several bugs and
introduces a number of new options.
Note that current licenses for version 1.64.00 are still valid
for this version, so there is NO NEED to request a license again.
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 Preferences. 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.
Bugs fixed include :
(a) bug in SXGRAPH which used to write out EXYZ instructions
instead of EADP.
(b) bug in LEPAGE routine which occasionally caused a program
crash.
(c) bug in Assign Space group routine which occasionally caused
a crash with small data sets with no equivalents.
(d) bug in MAPVIEW and CONTOUR when reading maps with more than
300 atoms.
(e) bug affecting directories and/or jobs with long names.
(f) the routine which reads the license file has been further
modified to alleviate problems with errant emailers.
(g) bug in the space-group interpreter affecting the space groups
151, 153, 178-181 - due to an error in file SGINFO.DAT
(h) bug(s) in SXGRAPH relating to the ordering of AFIX/MOLE/PART
& SAME instructions in the output INS file.
(i) bug in WinGX relating to INS file with cell angles given as
less than 1.0 degrees
(j) bug in SXGRAPH when applying a translation to coordinates
(k) bug in SXGRAPH when reading numerical SFAC cards and writing
out new INS file.
(l) bug in routine which writes input files for THMA11/THMA14c.
This only occured when the Uij sigmas were very small.
(m) bug in MAPVIEW which drew wrong orientation when reading
XD grid files.
07-05-01 Release of v1.64.02. This minor release fixes a few bugs reported
by users, plus a couple discovered by myself.
Note that current licenses for version 1.64.00 are still valid
for this version, so there is NO NEED to request a license again.
Changes are :
(a) bug-fix in routine Create CIF. Both versions 1.64.00 and
1.64.01 had a bug which gave a very non-standard output CIF
with a ' ' instead of '.' for looped items. While this CIF
was syntactically correct, it was not logically so and gave
error flags with the CIF checking routines in PLATON.
(b) WTANAL - number of reflections allowed has been increased
to 1.25 million to avoid array overflows.
(c) FOURIER - bug-fix in writing file for MCubesELD program
with 3D-map option.
(d) the routine which reads the license file has been modified
to alleviate problems with line-wrapping.
(e) bug-fix in SMART-SAINT import GUI.
(f) bug-fix in PROFIT/DREAR-Convert CAD4 reading CAD4 files.
(g) bug-fix in SIR92/97 GUI. Minor revamping of Solve menu.
Use of version 1.04 of SIR97 is recommended
17-04-01 Release of v1.64.01. This minor release fixes a few bugs (no
new functionality). Note that current licenses for version
1.64.00 are still valid for this version, so there is no need
to request a license again. Bugs fixed include :
(a) problem with locked programs, affecting SHELXL and PLATON
(b) WinGX and Ortep3 now accept license files with a ".txt"
extension. Some diagnostics given when license verification
fails.
31-03-01 Release of v1.64.00
05-06-00 The WinGX v1.63.02 kernel has been recompiled with a Fortran95
compiler. Hopefully this will cure a reported problem with Win
NT/2000.
18-05-00 Release of v1.63.02
This minor release implements a few bug fixes :
(a) for NT/2000 users there is a temporary patch for the
dynamic menu problem. Hopefully there should be fewer
crashes. The History Menu has been temporarily removed
when running under NT/2000 because of this problem.
(b) bug fix for Xtalview
(c) bug fix for Raster3d/RASTEP
(d) web-site URL's are now stored in the configuration file
WINGX.INI in case they are ever changed.
03-05-00 Release of v1.63
08-10-99 Further modifications/updates to v1.62_beta
08-07-99 Further minor modifications/updates to v1.62_beta
30-06-99 Further minor modifications/updates to v1.62_beta
15-06-99 Pre-release of version 1.62_beta, which contains several new
facilities including support for neutron data (thanks to Ross
PILTZ), incorporation of Blessing's DREAR package for serial
detector diffractometer data, THMA14c (latest version of THMA)
and many other updates and bug fixes.
(a) WinGX version of PLATON now renames .HKP file (SQUEEZE)
to SQUEEZED.HKL. User can then select this file for
refinement using SHELXL
(b) IUCRVAL will now accept _atom_site_label as a way of
ascertaining the atomic type of individual atoms in the absence
of the data item _atom_site_type_symbol. The label MUST then
conform to the CIF rules (see CIF dictionaries e.g. CIF_CORE.DIC)
22-11-98 Release of version 1.61