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Tutorials and Examples

Louis Farrugia's WinGX Single Crystal Suite

Spawning Crystals within WinGX

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Tutorials page] | [WinGX Tutorial Index] | [Crystals Tutorial Index]

The Crystals single crystal refinement suite can now be spawned from within WinGX. This will make Crystals users happy. But it can also mean that structures can be easily refined in both Shelxl and Crystals for cross validation purposes.

A few caveates on how the present WinGX implements this:

  • A subdirectory called wincrys is created to house the Crystals files

  • Files titled shelx.hkl, shelx.res and IMPORT are copied over into this directory.

  • The easiest way to get Crystals working is to type via the Crystals command line: #use import. This will then read the IMPORT file with the structural information generated by WinGX.

  • When spawning Crystals again from within WinGX, it will use the DSC file and will not copy an updated version of the HKL, RES or IMPORT file.

    If you want to start refining from scratch using Crystals using the latest version of the Shelx RES file, delete the "wincrys" directory and respawn crystals from within WinGX.

    If you want to use a different HKL file (perhaps having different absorption correction); use the Crystals import Shelx HKL facility.


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

WinCRYSTALS 2000 (Crystals for Windows Single Crystal Suite) - David Watkin, Richard Cooper, et al.

WinCRYSTALS 2000 (Crystals for Windows Single Crystal Suite) - David Watkin, Richard Cooper, et al.


To get started using Crystals from within WinGX, first solve the structure!

Following is the state of WinGX after solving a structure in Dirdif.

(Make sure you exit Dirdif, Shelx, Patsee or Sir correctly via the menu system or the RES file with the starting structure may not be written.)

This has created a Shelx RES file with a starting structure. The solved structure can be investigated with SXGRAPH and the various structure viewers. Or a few cycles of Shelxl97 could be applied - whatever makes you happy.

WinGX after running Dirdif


To spawn Crystals from within WinGX, via the top menu select, Refine, Crystals. WinGX will then give you a message on what it has done. Pressing OK on this will start Crystals.

Spawning crystals from within WinGX

Crystals is spawned


At present, Crystals has no structural and HKL data. So click on the Files tab and then the Use File Icon to browse and select the IMPORT file.

Now continue as with Crystals as you desire. For people new to Crystals, trying out "Refinement, The Guide" via the top menu might be a good start.

Using the USE File GUI

crystals is ready to roll


A more traditional way to import the structural and HKL data is totype #use import.

Now continue as with Crystals as you desire. For people new to Crystals, trying out "Refinement, The Guide" via the top menu might be a good start.

typing the import command

crystals is ready to roll


[Tutorials page] | [WinGX Tutorial Index] | [Crystals Tutorial Index]

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