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====== Chapter 12 Multiple Data Sets ======

An example of analysing multiple data sets using the list command analagous to 12.2.3 is in the [[http://community.dur.ac.uk/john.evans/topas_workshop/tutorial_multitopas.htm|tutorial here]]

The quantitative analysis example on WO3 in 12.3 Parametric refinement is covered in the [[http://community.dur.ac.uk/john.evans/topas_workshop/tutorial_surface_new.htm|tutorial here]].

The temperature calibration example on ZrP2O7 in 12.3.2 is covered in the [[http://community.dur.ac.uk/john.evans/topas_workshop/tutorial_surface_zrp2o7.htm|tutorial here]].

===== Chapter 12.1 Simulation =====

The INP file needed to simulate a series of patterns is:

<code topas>
' Create a series of 10 simulated patterns with increasing Lorentzian strain broadening'
num_runs 10
iters 0
' Save INP file as an OUT '
out_file = Concat(String(INP_File), ".out"); 
system_after_save_OUT { copy INP_File##.out INP_File##_##Run_Number##.out }

yobs_eqn !aac##Run_Number##.xy = X;    min 12    max 120     del .01
' Save each simulated powder pattern in the XY file format'
   Out_X_Ycalc( D8_Mo_LaB6_capillary-simulated_##Run_Number##.xy )
   bkg  67.72 -85.24 64.89 -44.30 31.82 -21.40 12.48 -6.41 2.38 -0.58 -0.41
   LP_Factor( 20.5)
   Zero_Error(, 0.0)
   Rs 217.5
   Simple_Axial_Model( 9.5)
   lam
      ymin_on_ymax  1e-005
      la  1 lo  0.7093 lh  0.2695
   str 
      phase_name "LaB6 series simulated"
      TCHZ_Peak_Type(, 0.0106885,, -0.0011298,, 0.0005207,, 0,, 0.041852,, 0)
      lor_fwhm = 0.1 Run_Number Tan(Th);
      space_group Pm-3m
      scale  0.0002823909984
      Cubic( 4.154782417)
      site La num_posns  1 x =0;: 0.0  y =0;   : 0.0 z =0;   : 0.0 occ La+3  1 beq  0.39
      site B  num_posns  6 x  0.19986  y =1/2; : 0.5 z =1/2; : 0.5 occ B     1 beq  0.24   
</code>