Using Scott Belmonte's GPL'd FOUE programObtain a copy of Scott Belmonte's GPL'd FOUE program off the web at http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software/. Either using the PC executable or compiling up the source code. Run, input the EXP filename (without the EXP extension) and select the map type (make sure you have calculated this) and the output format.
It is also possible to use a command line to do the foue conversion.
C:\foue\test>\foue\foue ******************************************** * FOUE V1.1 * * GSAS Fourier Map Data Extractor. * * * * Released under the GNU GPL Licence * * (c) 2000 Scott A. Belmonte * ******************************************** Command line options: foue [options] expnam -ascii # 0 Output expnam.txt ASCII file with precision # -wingx Output expnam.map WinGX format. -march Output expnam.fou Marching Cubes format. -xd Output expnam.grd Project XD format. -delf Input Fourier file format is DELF. -fobs Input Fourier file format is FOBS. -fclc Input Fourier file format is FCLC. -nfdf Input Fourier file format is NFDF. -ptsn Input Fourier file format is PTSN. -dpts Input Fourier file format is DPTS. Defaults to FCLC input ASCII precision 0 output if is an error while reading command line. |
Manual Viewing of the ASCII Fourier Map Output(Peaks using zero decimal places should be quite obvious and you can contour them yourself with pen and paper!)-0 -0 -2 -2 -1 -0 -0 0 1 -0 -1 0 1 -0 -2 -2 -1 -0 -1 -1 -0 -0 -1 -0 0 -0 -1 -1 -0 -1 -2 -2 -0 -1 -0 0 0 -1 -1 -1 -0 -0 -0 -0 -1 -2 -3 -2 1 -1 -1 -0 -0 -1 -2 -0 1 1 1 1 1 -1 -2 -2 1 -0 -1 -1 -1 -2 -2 -0 2 1 -1 -0 1 1 -0 -1 1 -0 -1 -0 -1 -2 -2 -0 0 -1 -4 -4 -2 -1 -0 0 -0 -0 -0 0 0 -0 -0 -0 -1 -3 -2 0 1 -1 -2 -1 -0 -1 -1 -1 -1 -0 1 1 -1 -2 5 16 20 11 1 -3 0 -0 -1 -1 -2 -2 0 1 -1 -1 11 32 44 34 12 -1 0 0 -0 -1 -2 -3 -1 0 -1 -1 9 32 51 47 24 3 0 0 -0 0 1 2 2 2 -0 -3 1 16 34 37 22 5 -0 -0 -1 0 4 9 10 8 4 -1 -2 1 9 13 9 1 -1 -1 -1 -0 4 12 18 16 9 4 1 -2 -3 -3 -3 -2 -3 -1 -1 -1 2 10 17 18 12 6 4 2 -2 -4 -4 -2 -3 -2 -1 -0 1 4 10 12 8 4 2 2 1 -0 0 1 -2 -3 -2 -0 0 1 3 4 2 -1 -1 0 0 -0 1 2 -1 -2 -2 -1 0 1 1 0 -1 -2 -2 -1 -1 -2 -1 0 0 -0 -2 -2 -0 1 1 0 -1 -2 -1 0 0 -1 -1 -0 1 1 -1 -2 -1 1 1 0 -0 -0 -0 -0 -0 -0 -0 0 1 2 1 -1 -1 -0 -0 -1 -1 -0 0 -1 -1 -1 -1 -0 -0 1 1 -0 -1 -1 -1 -2 -2 -0 0 -0 -1 -2 -1 -1 -2 -1 1 1 -0 -1 -1 -1 -2 -1 0 1 0 -0 -1 -2 |
Using WinGX and Mapview for Windows by Louis Farrugia(This is a y-axis projection on a monoclinic Cell. WinGX and Mapview knows about the non 90 degree angles for hexagonal, monoclinic and triclinic. It can also quickly animate through the cell.)
Viewing in WinGX's Mapview 2D bitmap mode
Mapview within WinGX has a GUI interface to access the various options
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Using Marching Cubes for Windows by Michal HusakMarching Cubes enables an interactive 3D view with 3 different contour levels, manual peak fitting and Povray Photorealistically rendered images
Photorealistically rendered image using Povray
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