MAXRD SYMBOL

SimulateDiffractionPattern

SimulateDiffractionPattern[program,crystal,{h,k,l}]
performs a diffraction simulation using program for the crystal structure and plots the hkl plane.

SimulateDiffractionPattern[program,data,{h,k,l}]
performs a diffraction simulation using program and given data file(s) and plots the hkl plane.

Details and OptionsDetails and Options

  • Supported programs are "DISCUS" [1] and "DIFFUSE" [2]. The DIFFUSE program is utilised through the ZMC program suite.
  • When using the DISCUS program, the crystal input parameter can also be a file containing the structure on the form produced by the DISCUS format of ExportCrystalData (typical extension .stru).
  • In addition to the options of ListDensityPlot, the following options are available:
  • "BraggScatteringSubtractionMode"None(see table below)
    "ImageDimensions"{500,500}width and height of output image
    "IndicesLimit"5.5index limit of the plane in reciprocal space
    "LowerCutoff"0set intensity below this value to zero
    "PrintOutput""ErrorsOnly"feedback from the program
    "ProgramPaths"<|…|>association containing the program paths
    "ReturnData"Falsereturn a matrix of pixel intensities instead
    "ScalingFactor"1multiply each pixel value by a constant
    "UseRawInput"Falsewhether to plot diffraction data “as-is”
  • The following scattering subtraction modes are available from DIFFUSE (see ZMC_handbook_incomplete, pp. 68–69 [2011-05-05]):
  • NoneNno subtraction of Bragg peaks; no diffuse scattering
    "Biso"Ycalculate Bragg scattering from values
    "ExactAverage"Esubtract Bragg scattring from the whole crystal
    "SmallAverage"esubtract Bragg scattering using 5% of the crystal
  • The default setting of the "ProgramPaths" option is:
    • Click for copyable input
  • Any error messages produced by the chosen program will be printed with "PrintOutput" set to "ErrorsOnly". For a complete log of input and output use the setting All.
  • If the number of unit cells and atoms in the structure is missing or not matching the actual number of entries in the file, the correct size will be interpreted from the coordinates.