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Tutorials and Examples

Louis Farrugia's WinGX Single Crystal Suite

Installing and Spawning the GPL'd Xtal suite within WinGX

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Tutorials page] | [WinGX Tutorial Index] | [Crystals Tutorial Index]

The Xtal Suite single crystal refinement suite can now be spawned from within WinGX.

A few caveates on how the present WinGX implements this:

  • A subdirectory called xtal is created to house the Xtal Suite files

  • Files titled shelx.hkl, shelx.ins are copied over into this directory.

If you haven't already, make sure an up to date version of the Xtal Suite has been installed (e.g., in the c:\wingx directory - c:\wingx\xtal372 ).

And set the environment variables as per the WinGX instructions. (the reboot if your operating system requires it - Win95, Win98, etc) 


XTALHOME    <fullpath of location of XTAL732.EXE and system files>
XTALTCLLIB  <fullpath of Tcl library DLL>
XTALTKLIB   <fullpath of tk  library DLL>

An example involving Xtal 3.7.2 and Tcl/Tk 8.3. 

set XTALHOME=C:\wingx\xtal372\bin\
set XTALTCLLIB=C:\tcl\bin\tcl83.dll
set XTALTKLIB=C:\tcl\bin\tk83.dll

Extra information from Louis Farrugia: 

The enviroment variables are quite important to get correct. The first
is XTALHOME, which should point to the home directory of XTAL, i.e.
where the main executable and system files are kept, e.g

set XTALHOME=c:\wingx\xtal372\bin\

It is VERY IMPORTANT that this path DOES NOT contain embedded blanks so that

set XTALHOME=c:\Program Files\xtal372\bin\

is NO GOOD (some options of XTAL will not work) - use instead

set XTALHOME=c:\Progra~1\xtal372\bin\
even when working with NT/2000/XP

The other two environment variables indicate the locations of the tcl
DLL's (these can be any recent version of tcl/tk) and here embedded
blanks are not important

set XTALTCLLIB=\Program Files\tcl\bin\tcl83.dll
set XTALTKLIB=\Program Files\tcl\bin\tk83.dll

If you haven't already, make sure an up to date version of the Xtal Suite has been installed.

Xtal Suite (GPL'd) with Tcl/Tk via the WinGX Site

The most up to date version of the Xtal distribution is from the Xtal website at Sourceforge.

Xtal Suite (GPL'd) website

Tell WinGX where the Xtal Suite is Located

Via the File, System, Applications and select the Xtal executable via the Browse.

Tell WinGX where the Xtal suite is located

Running Xtal from winthin WinGX

Via the menu select Refine, Xtal 3.7.2, Import Shelx to import the WinGX structure data into Xtal and run PIG. (Click on the EXIT Icon three times to Exit PIG)

Importing the Shelx file into Xtal

PIG is running

Running Xtal a second time from winthin WinGX

If you then run Xtal a second time via the WinGX interface (using Refine, Xtal 3.7.2), you can then select various Xtal sub functions such as Crisp, Creduc, Bunyip, etc.

Xtal menu selection from within WinGX

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