Modifications to WinGX

16-09-14   Version 2014.1
           Minor release
           (a) Several minor bug fixes in SXGRAPH & PROJECT_INFO
           (b) Analysis of structure factor residuals (after Henn &
               Meindl) 
           (c) implementation of interface for SHELXT (NOTE - the
               download available before 10:00 am (UK time) 16/09/2014
               had a minor error which prevented the interface working
               properly - if you have trouble, please download again.)           
    
17-07-13   Version 2013.3
           Minor release
           (a) Several minor bug fixes in SXGRAPH, SIMADP, PROJECT_INFO
               MULTISCAN and ROTAX/TwinRotMat interfaces

13-06-13   Version 2013.2
           Minor release
           (a) fixed bug in ROTAX reading SHELXL2013 FCF files
           (b) fixed bug in SHELXL-2013 which deleted "shelx.hkl" in
               certain circumstances

11-06-13   Version 2013.1
           Major release
           Innumerable bug fixes and modifications, including
           (a) Made completely compatible with SHELX2013 programs. WinGX
               versions of SHELX programs are now deprecated
           (b) External programs, e.g. Superflip.exe and Inchi-1.exe updated
           (c) Several new and updated analysis programs Pixelstats,
               ScaleXN, SimADP, DataPlots, Friedel Diff, IsoCalc
           (d) Quick starts from Bruker, Agilent, Nonius, Rigaku 
               diffractometer files
           (e) All important structure information and  data reduction
               details now stored in one place, the files PROJECT.INFO &
               PROJECT.CIF

01-04-09   Version 1.80.05
           Minor release
           (a) new interface to wtanal plus bug fix
           (b) modifications to dreargui and CAD4 reading program
           (c) new option for non-linear scaling of reflection data
           plus a few minor bug fixes

17-03-09   Version 1.80.04
           Minor release, some bug fixes
           (a) in Sortav, the default values of the statistical and instrumental
               variance factors in the GUI were sometimes given the wrong way round. 
               This could result in very inaccurate standard deviations.
           (b) Superflip has been updated to include a bug fix of 16/03/09
           (c) Xtalview and Xdisp have been slightly modified.
           (d) Fixed (yet another) bug in CIFTAB

16-11-08   Version 1.80.03
           Minor release, some bug fixes
            (a) fixed bug in FFT which caused a failure when the workdirectory 
                contained an embedded blank.
            (b) adjusted for change of name of PLATON file for FCF-Validate
            (c) fixed another bug in CIFTAB
            (d) fixed a couple of issues with output file for XCAD4.
            (e) fixed bug in THMA using CIF input, when an atom on a special 
                position was the given wrong mutiplicity
            (f) display choices in SXGRAPH main window are now stored in the INI file
            (g) fixed some issues with ImportRigaku and sortav. Imported (unmerged)
                data is now saved in SHELX format (import.hkl)
     
           CALC Mu menu item added to Model menu to compute linear absorption 
           coefficient at any wavelength. It does not need any extraneous
           information (i.e. can be run from an empty directory)
     
           MapView now has 3D selection as well as 2D selection mode. The 3D plot 
           shows a selected area of the mapfile as a (rotatable) relief plot.
 
           New menu item in Help menu - "SHELX in WinGX" explains new policy regarding
           SHELX executables. 

19-10-08   Version 1.80.02
           Minor release, some bug fixes
            (a) fixed bug in CIFTAB when writing RTF format file and modified
                the GUI interface.
            (b) fixed bug in SXGRAPH concerning CONF instruction.
            (c) fixed bug in ASSIGN_SPACEGROUP which caused a run-time error.
            (d) SUPERFLIP previously only worked if WinGX was installed into the
                default directory c:\wingx. This is now fixed.

19-09-08   Version 1.80.01
           Minor release, some bug fixes
            (a) fixed interpretation of free variables in SXGRAPH.
            (b) fixed bug in ARCHIVE_CIF for noncentrosymmetric structures.
            (c) updated message regarding SHELX.
            (d) fixed bug in sortav concerning reading crystal class symmetry.

30-08-08   Version 1.80.00
           Major release.
           Numerous bug fixes and many small cosmetic changes, too many
           to enumerate. Major new features :
            (a) SUPERFLIP structure solution program, kindly included by
                permission of Lukas Palatinus
            (b) New version of DIRDIF-2008, kindly included with permission
                of Paul Beurskens - fully integrated into WinGX
            (c) Interface for data reduction of area-detector data and point 
		    detector data has been completely overhauled. Specific
                programs for KappaCCD, SMART/APEX & Rigaku data formats.
            (d) Many new tools for analysis of reflection data and refinement,
		    see the Data, Maps & Analyse menus
            (e) all documentation now in PDF format
            (f) all text output from programs is directed to the TextServer 
                program 

             .......

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