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Methods, Problems and Solutions

GSAS (General Structure Analysis System) Rietveld powder diffraction and Single Crystal software

Viewing GSAS Fourier Contour Maps in 3rd party programs Using Scott Belmonte's GPL'd FOUE program

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Back to Problems and Solutions] [Back to GSAS Hints/Resources]
[Generating and Manipulating Fourier Maps from Powder Data in GSAS]
[Getting back the Forplot Menu after plotting a Windows Fourier Map]
[Generating a VRML based 3D Structure and Electron Density Contour Map in GSAS]
[Viewing GSAS Fourier Contour Maps in 3rd party programs Using Scott Belmonte's GPL'd FOUE software]
[The reference to use for GSAS in any resulting publications is: A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (1994).]

Using Scott Belmonte's GPL'd FOUE program

Obtain 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.

  • For ASCII, use a txt extension (For manual viewing of Maps: when prompted, specify a precision of 0 (no decimal places) so that peaks will be more obvious)
  • For WinGX Mapview, use a map extension
  • For WinGX Conour, use a filename called MapFile (no file extension)
  • For Crystals/Marching Cubes, use a fou extension
  • For Project XD, use a grd extension

Running Foue

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 the Map in WinGX's Mapview

Viewing in WinGX's Mapview 2D bitmap mode

Viewing the Map in WinGX's Mapview in 2D bitmap Mode

Mapview within WinGX has a GUI interface to access the various options

Viewing the Map in WinGX's Mapview in 2D bitmap Mode

Using Marching Cubes for Windows by Michal Husak

Marching Cubes enables an interactive 3D view with 3 different contour levels, manual peak fitting and Povray Photorealistically rendered images

Marching Cubes

Photorealistically rendered image using Povray

Marching Cubes Povray generated file

[Back to Problems and Solutions] [Back to GSAS Hints/Resources]
[Generating and Manipulating Fourier Maps from Powder Data in GSAS]
[Getting back the Forplot Menu after plotting a Windows Fourier Map]
[Generating a VRML based 3D Structure and Electron Density Contour Map in GSAS]
[Viewing GSAS Fourier Contour Maps in 3rd party programs Using Scott Belmonte's GPL'd FOUE software]
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