Installation Notes WinGX 1.70.01

WinGX is a MS-Windows system of programs for solving, refining and analysing single crystal X-ray or neutron diffraction data. The system has been designed to provide a consistent, user-friendly interface to the best publicly available crystallographic programs. It contains several well-known programs, and has interfaces to more recent programs such as SIR-97. This program has taken a great deal of effort, over several years, to produce. It is licensed free of charge to academic, scientific and educational users, but due to licensing restrictions is unavailable for commercial users. If you use the system please acknowledge this by quoting the following reference:

L.J. Farrugia (1999) J. Appl. Cryst 32, 837-838

Release 1.64.05 has undergone extensive testing under all flavours of Windows 95/98/ME/NT/2000/XP. In a program of this size, it is difficult to ensure that all bugs have been removed, and the author will be pleased to hear of any problems. Please see Section 1.5.

1.1 System requirements

The program is supplied as a 32-bit executable suitable for all current flavors of Windows (95/98/ME/NT/2000/XP). The 16-bit Windows 3.1x version is no longer available.

The minimum requirements are an IBM-PC (Pentium or equivalent), 32 Mb RAM memory with colour display with >8 bits per pixel.

1.2 Enhancements over WinGX version 1.63.04

A small number of enhancements, changes and bug-fixes have been introduced to WinGX since version 1.63.04, the previous official release. See here for further details

1.3 System installation

The program is supplied as an archive ZIP file (WGX_164.ZIP). This archive contains this document and the file SETUP.EXE. To install the program, run SETUP and follow the instructions. The program and associated system files can be installed on any drive, and should also work across networks (WinGX is installed in Glasgow on a UNIX based network and no problems have been experienced). The default home directory is c:\wingx. The terms folder and directory are used interchangeably in this document.

Before starting an installation, you need to delete old versions of WinGX. If you encounter an error trying to overwrite the file SALFLIBC.DLL, then abort the installation, close all programs and manually delete your previous copy(s) of this file (found either in c:\windows\system or c:\winnt). It is essential that the new versions of all the DLL files (SALFLIBC.DLL, WGXLIBxx.DLL,and CIFTBX26.DLL) are copied to the windows system folder. Do the same if WinGX protests about a missing export in SALFLIBC.DLL when it starts up. The installation will create the following subdirectories of {app}

{app}\for_prog (for system executables)
{app}\files (for system files - you may wish to make this directory read-only)
{app}\hlp (for HTML help facility)
{app}\manuals (for Ms-Word, PDF and PS documents)
{app}\docs (for Ms-Word documentation)
{app}\applications (for external applications)

where {app} is directory chosen for installation.

After the program files have been installed you will also need to follow the instructions in Sections 1.3.1 - 1.3.3 below (also consider Sections 1.3.4 - 1.3.5).

1.3.1 Setting system environment variables

WinGX uses two environment variables to locate essential system files. The examples below assume the default installation folder (c:\wingx) but you will need to change this if the installation folder is different. If WinGX is installed over a network, these variables must be set on every machine from which WinGX is run.

WINGXDIR (this points to the location of the file WINGX.INI)
e.g. SET WINGXDIR=c:\wingx
This environment variable MUST point to a folder with write-access. If WinGX is installed over a network, it is often the case that the installation folder has read-only access. It is not necessary that the file WINGX.INI is in the same folder as all the other system files. Indeed if WinGX is installed over a network, it is useful that users have their own private versions of WINGX.INI. The license file WinGX-license should be placed in this same directory.
PGFONT (this points to full path-name of the PGPLOT system file GRFONT.DAT)
e.g. SET PGFONT=c:\wingx\files\grfont.dat
This environment variable is required for the PGPLOT graphics library (compiled in WGXLIB02.DLL) which is used by several programs in the WinGX suite

If you have problems with environment variables, please see the FAQ page at

http://www.chem.gla.ac.uk/~louis/software/faq/q1.html

1.3.2. Getting the WinGX license

WinGX requires a license to run. The license is valid for all platforms and all updates of the program. Only one license is needed per user. You can get a license by return email by filling in the form at :

http://www.chem.gla.ac.uk/~louis/software/licenseform.html

Follow the instructions given in the returned email messager. The license form replaces the previous password system. It allows me to keep a better record of who uses the program, so I can inform when updates or bug fixes are available.

If you have problems with the license, please see the FAQ page at

http://www.chem.gla.ac.uk/~louis/software/faq/q2.html

1.3.3 Setting up WinGX

If the above instructions have been followed correctly, then the WinGX program start after entering the password. The Main menubar of the program shown below should appear. You may wish to place an icon for the program on your desk-top.

WinGX uses a number of plug-ins. The following three are stand-alone programs, but are also designed to work well in the WinGX environment. They are should be obtained from the Glasgow Chemical Crystallography web-site.

Ortep-3 for Windows from http://www.chem.gla.ac.uk/~louis/software/ortep3/
Dirdif-99 for Windows from http://www.chem.gla.ac.uk/~louis/software/dirdif/
STRUPLO for Windows from http://www.chem.gla.ac.uk/~louis/software/struplo/

The following programs are strongly recommended. They are free of charge to academic users and easily available from their respective web-sites:

GSView (PostScript viewer) from http://www.cs.wisc.edu/~ghost/index.html
POV-Ray (excellent ray-tracing program) from http://www.povray.org
RasMol (structure viewer) recent version from http://www.iucr.ac.uk/iucr-top/cif/software/rasmol/
SHELX-97 from http://shelx.uni-ac.gwdg.de/SHELX/
SIR97 / SIR2002 from http://www.irmec.ba.cnr.it/
GLView (VRML viewer) from http://www.snafu.de/~hg
PFE (excellent text editor) from http://www.lancs.ac.uk/people/cpaap/pfe/

Finally you may wish to obtain these useful programs which are commercial, but reasonably priced.

SCHAKAL (Egbert Keller's excellent molecular/crystal structure display program) from http://www.krist.uni-freiburg.de/~kell/index.html

Once all these programs have been obtained and installed, it is necessary to inform WinGX of their location on your computer. This is most easily done by opening the WinGX System Setup and Information dialog box accessible either from Files- SYSTEM-Setup menu item or by clicking the toolbar button (second from the right). Enter the full pathname of each of these executables into the respective edit boxes (or use browse facility). The program SCHAKAL will need a special set-up :

In order to use SCHAKAL with WinGX, you will first need to obtain the program from Dr. Egbert Keller (see above). The program is executed from WinGX using the program RSCHAKAL.EXE This program assumes that you have used the default extension RES for SHELX data files and that data files are placed in the folder {app}\dat\, i.e. use the following entry in the SCHAKAL INI file default prefix and suffix for SHELX file names:

U X  -1  "C:\sch99\dat\  .res"

You will also need to enter the fullpathname of the SCHAKAL executable using the System Setup and Information dialog box. The program will now run from the SCHAKAL menu item of the Graphics menu. If your structure name is name then you need to type the following responses (show in bold) at the SCHAKAL prompts :

>>> U X
XtalDat File = ? >>> name
InpData File = ? >>>  
Continue ? >>> 
>>> X

It is also possible to set some preferences from the last page of this dialogbox, but the default values in the program are usually suitable, at least for learning how to use the program. For PLATON and Ortep-3 it is possible to choose the file which is automatically read by the program. By default PLATON will read an SPF-format file which is automatically created each time PLATON is executed. The information for this file will be obtained from the SHELX.LST file (so that the least-squares errors on the coordinates may be obtained) if it exists, or the name.RES file or finally the name.INS file. The name.CIF file may also be used if coordinate errors are required.

1.3.4 Program Locking

Several external programs can be run either in locked or unlocked mode. The reason for locking programs is to prevent the chaos which would result if two programs tried to write to the same output file at the same time. In the current version of WinGX, PLATON and SHELXL97 are always run in locked mode, and you may wish to lock other programs for security. This is done through the Files-System-Setup menu. If a program is locked, then the WinGX Main menubar becomes inoperative (even though it appears to function !) until that program has finished execution, and all windows associated with that process have been closed. For this latter reason, you may wish to set the DOS Window for SHELX97 to close on exit (do this from the Properties menu item of the DOS box - actually this is the default).

1.3.5 User-defined Menu Items

In WinGX it is possible to implement user-defined menu items, so that favourite programs may be run from the WinGX Main menubar. While the WINGX.INI file can be manually edited, it is much easier now to use the GUI from File-SYSTEM-User Menu Items. Up to ten items may be appended to each of the menu items MODEL to PUBLISH (i.e. a total of 90 extra user-defined programs may be added to the WinGX Main menubar). The WinGX program will automatically restart to refresh any changes made. From the GUI you can either edit the entire table for a particular menu, or add an individual item (the latter option allows you to browse your file system if you cannot remember the executable pathname). Command line options are added in a separate entry. "Menu Tag" is a character string (12 characters maximum) which will appear in the menu. The only restriction is that all user-defined menu items MUST have different tag names (but they can have the same name as standard menu items). If the compound name is required on the command line (to define files etc) then use the alias %comp%. This will be replaced by the actual compound name at run time. The user program to be executed can either be a Windows executable, a DOS executable or a DOS BAT file.

1.4. Disclaimer

Users of the WinGX system must be registered users of SHELX programs and SIR92. See the following web-sites for registration details for these programs :

SHELX at http://shelx.uni-ac.gwdg.de/SHELX/

SIR92 at http://www.irmec.ba.cnr.it/

The program is supplied on an “as is” basis. While every effort has been made to ensure these programs run without error, LJF accepts no responsibility for any damages arising from the use or misuse of this software. There is no obligation on the part of LJF to provide support for this software, though all reasonable enquiries will be answered.

1.5. Bug reports and queries

If you find a bug in WinGX please use the Bug Report Form. Please email other queries regarding WinGX to the address below. In the case of bug reports, please explain clearly and succinctly the problem found and email any relevant file(s) which display this problem. I will make a serious attempt to answer all reasonable enquiries, but I cannot help with vague statements such as "it does not work".

Author: Louis J. Farrugia

Department of Chemistry, Joseph Black Building,
University Of Glasgow, Glasgow G12 8QQ
Telephone +44 (0)141 330 5137
FAX +44 (0)141 330 4888

E-mail louis@chem.gla.ac.uk

This page was last updated on: October 27th, 2002.