WinGX is a MS-Windows system of programs and use SHELX format ASCII files.
WinGX is a MS-Windows system of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules.
WinGX uses SHELX format ASCII files.
Main features:
- Utility programs to write initial model files, name.INS and STRUCT.CIF. Utility programs to operate on these files and import/export other file formats.
- Programs for data reduction of Enraf Nonius CAD4 and Siemens P4 diffractometer files. Support for KappaCCD, Bruker SMART/APEX, Rigaku data and a GUI for SORTAV.
- Graphical representation of the reciprocal lattice and reflection profiles.
- Numerous absorption corrections, including analytical, gaussian quadrature, spherical-crystal, psi-scans, DIFABS, XABS2 and MULTISCAN (Blessings method for multiple equivalents).
- Structure solution by DIRDIF-08, SUPERFLIP, SHELXS86, PATSEE and SIR-92, and interfaces to SIR-97/SIR-2004/SHELXS97.
- Structure refinement with SHELXL-97 (externally available)
- Fourier maps, contouring, XHYDEX location of hydrogen atoms.
- Several graphics programs, including CAMERON, ORTEP-3, STRUPLO, PLUTON. Interfaces to SCHAKAL and RasMOL, and the ray-tracing programs POV-Ray and Raster3D. See examples of POV-Ray rendered pictures here.
- Programs for analysis of crystallographic results, including PLATON, PARST, THMA11
- Publication of CIF based files and tables,validation of CIF files using IUCr CIF checking algorithms & PLATON checking tools. Interfaces to word processing packages e.g. MS-Word.
- User modifiable interfaces to other MS-DOS or MS-Windows programs.
- A very useful set of introductory TUTORIALS for WinGX has been made available at the CCP14 site (thanks to Lachlan Cranswick). The DOOBRY test data set for these tutorials is available here.
- WinGX may be used across networks. All WinGX programs accept either DOS or UNIX style ASCII files.