Introduction
Software
Experiment
Data processing
Post-processing and results evaluation
Advanced discussions
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## Instrumental, looks like P02 in PETRA wavelength 0.289 # wavelength in Angstrom #beam_width 1 # Beam width (mm) If no beam width is specified it is assumed that the entire sample width is illuminated beamflux 1e17 # Beam flux (Ph/s/mm2) beampol_factor 1 # Polarisation factor beampol_direct 0 # Polarisation direction dety_center 1024 # beamcenter, y in pixel coordinates detz_center 1024 # beamcenter, z in pixel coordinates y_size 0.2000 # Pixel size y (mm) z_size 0.2000 # Pixel size z (mm) dety_size 2048 # detector y size (pixels) detz_size 2048 # detector z size (pixels) distance 400 # sample-detector distance (mm) tilt_x 0.0 # detector tilt counterclockwise around laboratory x axis (beam direction) in radians tilt_y 0.0 # detector tilt counterclockwise around laboratory y axis in radians tilt_z 0.0 # detector tilt counterclockwise around laboratory z axis (same as omega axis) in radians o11 1 # PerkinElmer detector orientation o12 0 # o21 0 # o22 -1 # theta_min 2 # Minimum theta angle for reflection generation theta_max 10 # Maximum theta angle for reflection generation #spatial 'spatial2k.spline' # Add spatial distortion of frelon4m detector omega_start -28.0 # Minimum Omega in range of interest (in deg) omega_end 28.0 # Maximum Omega in range of interest (in deg) omega_step 0.5 # Omega step size (in deg) omega_sign 1 # Sign of omega rotation (cw = +1, ccw = -1) ### Grains no_grains 10 # Total number of grains summed over all phases to be simulated. This number needs to match the number of e.g. U_grains_X keywords gen_U 1 # Generate orientations #gen_U flag [0= do not, or 1= do] gen_pos 1 1 # gen_pos flag1 [0= do not, or 1= do] flag2 [0= all at (0,0,0), 1= generate randomly within box or cylinder] # sample_cyl 0.01 0.045 # Cylindrical sample shape #sample_cyl diameter height (dimensions given in mm) #OR sample_xyz 0.010 0.010 0.010 # Box shaped sample #sample_xyz x_dimension y_dimension z_dimension (all in mm) gen_eps 0 0.0 0.003 0.0 0.0003 # Generate random diagonal strain tensors #gen_eps flag [0= do not, or 1= do] mean-value-for-diagonal-elemets-of-strain-tensor spread-for- diagonal-elements-of-strain-tensor mean-value-for-offdiagonal-elemets-of-strain-tensor spread-for-offdiagonal-elements-of-strain-tensor gen_size 1 0.001 0.0005 0.0015 # gen_size flag [0= do not, or 1= do] median-grain-size-of-distribution [mm] minimum-grain-size [mm] maximum-grain-size [mm] # Examples for more complex input #U_grains_0 -0.888246 0.411253 -0.204671 -0.201101 -0.748709 -0.631659 -0.413011 -0.519909 0.747741 # U_grains__X_ U11 U12 U13 U21 U22 U23 U31 U32 U33 (X is an integer number) #pos_grains_0 0.0 0 0 #pos_grains__X_ x y z [mm] (X is an integer number) #eps_grains 0.00 0.00 0.0 0 0 0 # strain tensor eps_grains__X_ eps11 eps12 eps13 eps22 eps23 eps33 (X is an integer number) #size_grains 0.004 ### Structural parameters unit_cell 2.4457 7.984 6.07 90.0 90.0 90.0 #unit_cell a [Å] b [Å] c [Å] alpha [°] beta [°] gamma [°] , Y being the phase number id sgno 63 #space group number # OR # sgname_phase_0 'Cmcm' #remember to put quotation marks around the string if more phases then have the keywords unit_cell_phase_1, sgno_phase_1 etc. # OR # structure_phase_0 'glycine.cif' # ### Files direc 'pPv-10grains' #Directory to save output from PolyXSim If the specified directory does not exist it will be created. stem 'pPv-10grains' #The base of all out put files output '.edf' '.par' '.gve' '.ini' '.ubi' '.flt' # possible: '.edf' and '.tif' for image types #'.edf' or '.tif' - presently the two supported diffraction image formats #'.ref' - reflection files (one per grain) having all the information about the reflections. #'.flt' - a peak file of the same format as output by ImageD11 peaksearch and can be loaded in ImageD11_gui #'.gve' - a g-vector file. Where the peaks are transformed into scattering vectors (g-vectors). This file can be used for indexing in either GrainSpotter or ImageD11- index #'.ini' - an input file for indexing with GrainSpotter using the .gve file is written. It will then be possible to try the GrainSpotter indexing program imidiately. #'.ubi' - grain orientations as inv(U*B) #'.par' - the input parameters for PolyXSim written in the par format of ImageD11 ### Images make_image 1 bg 0 # Add 10 counts to background noise 0 #noise flag [0= no noise, 1= add Poisson noise] #psf 2 # Add Gaussian detector point spread with a FWHM of 2 pixel peakshape 3 0.002 0.005 0.005 # Make the gaussian peak, peak FWHM 0.02 deg in 2theta, 0.5deg in eta(deformed) and 0.5 deg in omega #intensity_const 100
