# Differences

This shows you the differences between two versions of the page.

 — chapter_12_-_multiple_data_sets [2018/11/23 10:56] (current)johnsoevans created 2018/11/23 10:56 johnsoevans created 2018/11/23 10:56 johnsoevans created Line 1: Line 1: + ====== 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: + + + ' 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 +