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chapter_12_-_multiple_data_sets [2018/11/23 10:56] (current)
johnsoevans created
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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>​

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