Sequential refinement is a way of modelling multipattern datasets where the output of the nth dataset is used as the input of the (n+1)th dataset. This example uses data from the sequential refinement tutorial written by John Evans.
These macros are written for Topas v6. To do sequential refinements in v<5, an external batch file must be used, as discussed.
Several macros will be introduced regarding setting up the sequential refinement with the #list command, outputting of refined parameter values, and fast plotting of the data to see how the parameter values change between datasets.
A sample input file, taken essentially totally from John's tutorial, is provided at the end.
The macro Sequential_Refinement, sets up the ability to easily run sequential refinements
macro Sequential_Refinement(numruns, ident) { Sequential_Refinement(numruns, ident, , INP_File, Run_Number) } macro Sequential_Refinement(numruns, ident, output) { Sequential_Refinement(numruns, ident, output, INP_File, Run_Number) } macro Sequential_Refinement(numruns, ident, output, INPFILE, RUNNUMBER) 'This one would almost never be called directly' { num_runs numruns 'saves a backup of the original input file' #if Run_Number == 0; system_before_save_OUT { copy INPFILE##.inp INPFILE##.backup } #endif 'Save each input file with the run number and some other identifier' system_before_save_OUT { copy INPFILE##.inp INPFILE##_##RUNNUMBER##_##ident##.inp } 'copy the output of the nth file and use it as the input for the (n+1)th file' out_file = Concat(String(INPFILE), ".INP"); 'copies the backup back over the final input file at the end of the run so you can restart from where you started' #if Run_Number == numruns-1; system_after_save_OUT { copy INPFILE##.backup INPFILE##.inp } #endif 'output every refined parameter with the in-built TOPAS keyword' 'This currently doesn't work for multi-file refinement #m_ifarg output "" #m_else out_prm_vals_on_convergence output #m_endif }
Sequential_Refinement does many things
You would normally use Sequential_Refinement(numruns, ident) or Sequential_Refinement(numruns, ident, output) when putting the macro in your input file, as this allows for the automatic entering of the input file name and run number into the macro.
Outputting the refined and calculated parameter values is of great importance in order to actually quantify what it is you're refining. Given below are several output macros which provide quite a bit of flexibility in how they can be used. In all cases, the parameter value and error are reported. An example of their implementation is given in the sample input file at the end. In all cases, a value of -1 infers that the parameter doesn't exist for that particular phase.
The macro Out_Results sets up for the output of an arbitrary number of parameters
macro Out_Results(outFileName) { Out_Results(outFileName, file, seqno, Get(phase_name)) } macro Out_Results(outFileName, phasename) { Out_Results(outFileName, file, seqno, phasename) } macro Out_Results(outFileName, file, seqno) { Out_Results(outFileName, file, seqno, Get(phase_name)) } macro Out_Results(outFileName, file, seqno, phasename) { out outFileName append Out_String("\n") Out_String(file) Out_String("\t") Out_String(seqno) Out_String("\t") load out_record out_fmt out_eqn { "%s" = phasename; } load out_record out_fmt out_fmt_err out_eqn }
The Out_Results macro can be called in many different ways. To output a parameter value, the macro O_R is used. This macro incorporates some error checking to ensure that it can still operate even when trying to report values for parameters that don't exist. This is good for reporting parameters for multiple structures, where some things may not exist in each structure.
macro O_R(& value) { "\t%10.9f" "\t%10.9f" #m_ifarg value #m_code = If(Prm_There(value),value,-1); #m_else 'it must be a numeral, an eqn, or a Get(), and therefore, should exist' =value; #m_endif }
To output all cell parameters, the macro O_R_cellprms is provided. This macro allows for the outputting, or not, of cell parameters, in order to maintain each type of parameter in the correct column in the output file.
macro O_R_cellprms(themacroval) { #m_ifarg themacroval "0" "\t%10.9f" "\t%10.9f" = -1.0 ; "\t%10.9f" "\t%10.9f" = -1.0 ; "\t%10.9f" "\t%10.9f" = -1.0 ; "\t%10.9f" "\t%10.9f" = -1.0 ; "\t%10.9f" "\t%10.9f" = -1.0 ; "\t%10.9f" "\t%10.9f" = -1.0 ; "\t%10.9f" "\t%10.9f" = -1.0 ; "\t%10.9f" "\t%10.9f" = -1.0 ; #m_else "\t%10.9f" "\t%10.9f" = Get(a); "\t%10.9f" "\t%10.9f" = Get(b); "\t%10.9f" "\t%10.9f" = Get(c); "\t%10.9f" "\t%10.9f" = Get(al); "\t%10.9f" "\t%10.9f" = Get(be); "\t%10.9f" "\t%10.9f" = Get(ga); "\t%10.9f" "\t%10.9f" = Get(cell_volume); "\t%10.9f" "\t%10.9f" = Get(cell_mass); #m_endif }
The above macros could be used in the following manner
Out_Results("output.txt") { O_R(csL) O_R(csG) O_R(Get(scale)) O_R_cellprms(1) O_R(Get(r_wp)) }
Describing each of the columns is also of importance. The following macros allow for the writing of descriptive text to head each column of data in the output. The parameter and header macros must be manually updated to ensure that they both correspond.
Please note the “@” present in the first entry of the header. This is important for the subsequent data processing and plotting.
macro Out_Header(outFileName) { out outFileName append Out_String("@file\t") Out_String("seqno\t") Out_String("phase") } macro O_H(head) { Out_String("\t") Out_String(head) Out_String("\t") Out_String(head##_err) } macro O_H_cellprms { Out_String("\t") Out_String("a") Out_String("\t") Out_String("a_err") Out_String("\t") Out_String("b") Out_String("\t") Out_String("b_err") Out_String("\t") Out_String("c") Out_String("\t") Out_String("c_err") Out_String("\t") Out_String("al") Out_String("\t") Out_String("al_err") Out_String("\t") Out_String("be") Out_String("\t") Out_String("be_err") Out_String("\t") Out_String("ga") Out_String("\t") Out_String("ga_err") Out_String("\t") Out_String("cellVol") Out_String("\t") Out_String("cellVol_err") Out_String("\t") Out_String("cellMass") Out_String("\t") Out_String("cellMass_err") }
The above macros could be used in the following manner
Out_Header("output.txt") { O_H(csL) O_H(csG) O_H(scale) O_H_cellprms O_H(r_wp) }
Sometimes it is nice to output calculated values, such as LVol. In these cases, the output macros must be written in a robust manner to allow for the potential of some parameters not existing in some structures.
Example calculations of LVol and e0 are given; they can be easily expanded to other calculations. The error checking used allows for the existence of both, either, or none of the parameters, as well as the complete absence of one or the other parameters from the macro call.
macro LVol_v(csg, csl) { #m_ifarg csg "" IF Prm_There(csl) THEN 1 / IB_from_CS(,csl) ELSE -1 ENDIF #m_else #m_ifarg csl "" IF Prm_There(csg) THEN 1 / IB_from_CS(csg,) ELSE -1 ENDIF #m_else IF And(Prm_There(csg), Prm_There(csl)) THEN 1 / IB_from_CS(csg, csl) ELSE IF Prm_There(csg) THEN 1 / IB_from_CS(csg,) ELSE IF Prm_There(csl) THEN 1 / IB_from_CS(,csl) ELSE -1 ENDIF ENDIF ENDIF #m_endif #m_endif } macro e0_v(strg, strl) { #m_ifarg strg "" IF Prm_There(strl) THEN Voigt_FWHM_GL(0, strl) .25 Pi/360 ELSE -1 ENDIF #m_else #m_ifarg strl "" IF Prm_There(strg) THEN Voigt_FWHM_GL(strg, 0) .25 Pi/360 ELSE -1 ENDIF #m_else IF And(Prm_There(strg), Prm_There(strl)) THEN Voigt_FWHM_GL(strg, strl) .25 Pi/360 ELSE IF Prm_There(strg) THEN Voigt_FWHM_GL(strg, 0) .25 Pi/360 ELSE IF Prm_There(strl) THEN Voigt_FWHM_GL(0, strl) .25 Pi/360 ELSE -1 ENDIF ENDIF ENDIF #m_endif #m_endif }
It is almost always preferred to graph the output to ensure that the refinements are behaving themselves. There are many tools to do this. The example given here uses gnuplot to plot the data, with a variety of Unix/Linux tools made available through cygwin.
In order to use the scripts below, you will need to install cygwin and install gnuplot with the cygwin installation. If you are not comfortable in using cygwin, after you've installed it, there is also a Windows batch file which you can use to automatically run the cygwin scripts to process the data.
There is probably a way to put the scripts in a single location and make them accessible everywhere, but I haven't figured out how to do that in cygwin (only in Windows); you'll need to copy the scripts into each directory you want to use them in.
The following script takes the data output from the output macros above, massages it into a format that gnuplot can plot, and produces a multi-page PDF document with a single parameter plotted on each page. This is not a publication-quality graph; it is designed to give feedback as to the validity of the model you are using.
This code is saved as plotme.sh, and is used as > ./plotme.sh output.txt, where output.txt is the name of the output file from Topas.
#!/bin/bash file=$1 tmp="tmp.txt" output="forGnuplot.txt" header=$(head -n1 $file) ############################ # awk script # ############################ read -d '' awkscript << 'EOF' BEGIN { OFS = "\\t" } /^@/ { #save header fields into an array if the line starts with a "@" for (i = 1; i <= NF; ++i) header[i] = $i next } #If we're not on the first line, and the 3rd token of the current line # is not the same as the third token of the previous line NR > 1 && $3!=p { #output two blank lines if needed if (print_blank) { print "\\n" } print_blank = 1 #this gets set here to get the first line right #print first three headers as-is for (i = 1; i <= 3; ++i) printf("%s%s", header[i], OFS) #prepend column three to remaining headers for (i = 4; i < NF; ++i) printf("%s_%s%s", $3, header[i], OFS) printf("%s_%s%s", $3, header[NF], ORS) } # Otherwise, save value from column 3, and print everything { p=$3; print } EOF ############################ # end awk script # ############################ #sort the topas output file by the third column, and then sort # within each sorted section by the second column. # and then put the header back on the sorted file. # 3rd = phase name, 2nd = seqno. the "n" sorts numerically # Unix stackexchange 52762 (head -n1 $file && tail -n +2 $file | sort -k 3,3 -k 2n,2n) > ${tmp} #get the name of the phase and prepend it to the data column header titles # Unix stackexchange 460246 awk "$awkscript" ${tmp} > ${output} #get the number of columns in the data file numcols=$(echo $header | awk '{print NF}') #get the number of phases - count the number of empty lines and divide by two. numphases=$(grep -cvP '\S' ${output}) numphases=$((($numphases/2)+1)) #if the 5th token ends in '_err', then skip the error columns when plotting amIAnError=$(echo $header | awk '{print $5}') if [[ "$amIAnError" == *\_err ]]; then skipError=2 else skipError=1 fi rm ${tmp} rm figure.pdf #currently fixed, but will later allow this to be changed through a command line argument xcol=2 #plot the data gnuplot <<-EOF set print "-" set encoding iso_8859_1 set terminal postscript landscape noenhanced color 16 set output "figure.ps" set key autotitle columnhead set key outside set key right above do for [j=0:(${numphases}-1)] { #cycle over all of the data blocks do for [i=4:${numcols}:${skipError}] { #plot from the 4th col to the end, skipping of there are errors do for [k=${xcol}:${xcol}] { #hack to be the xcol variable working stats '${output}' index j every 1:1:0:0:1:0 using i nooutput #get the first value of a column if ( STATS_min == -1 ) { continue; } #if that value == -1, skip that column plot '${output}' index j using k:i with lp title columnhead #plot all the data! } } } !ps2pdf figure.ps figure.pdf EOF
If you would prefer to use a Windows batch file, the following file can be run from the Windows command line interface, and calls cygwin in the background to process the data.
This code is saved as plotme.bat, and is used as > plotme output.txt, where output.txt is the name of the output file from Topas.
@echo off REM A constant to use later SET cygwin=/cygdrive/ REM the folder where the batch file is being run from SET winFolder=%cd% REM replace the \ with / to go from Windows to Unix styles SET unixFolder=%winFolder:\=/% REM change the drive ":" to be a / REM and prepend the cygwin constant to get the REM cygwin directory SET unixFolder=%unixFolder::=% SET "unixFolder=%cygwin%%unixFolder%" REM put the command together to be given to cygwin REM "replace" is the name of the script to run in cygwin REM "%*" passess all the command line arguments SET "command=cd %unixFolder%; ./plotme.sh %*" REM actually run the script. @echo on c:\cygwin64\bin\bash --login -c "%command%"
This input file and data has been taken directly from John Evans' tutorial
r_wp 14.7060581 r_exp 9.5411932 r_p 11.0801261 r_wp_dash 24.5432007 r_p_dash 23.5343473 r_exp_dash 15.9234662 weighted_Durbin_Watson 1.50046576 gof 1.54132275 iters 100000 chi2_convergence_criteria 0.001 do_errors #list File_Name Temperature identifier { xye_files\576460-mac-001_reb_0003.xye 30 576460 xye_files\576461-mac-001_reb_0003.xye 50 576461 xye_files\576462-mac-001_reb_0003.xye 70 576462 xye_files\576463-mac-001_reb_0003.xye 90 576463 xye_files\576464-mac-001_reb_0003.xye 110 576464 xye_files\576465-mac-001_reb_0003.xye 130 576465 xye_files\576466-mac-001_reb_0003.xye 150 576466 xye_files\576467-mac-001_reb_0003.xye 170 576467 xye_files\576468-mac-001_reb_0003.xye 190 576468 xye_files\576469-mac-001_reb_0003.xye 210 576469 xye_files\576470-mac-001_reb_0003.xye 230 576470 xye_files\576471-mac-001_reb_0003.xye 250 576471 xye_files\576472-mac-001_reb_0003.xye 270 576472 xye_files\576473-mac-001_reb_0003.xye 290 576473 xye_files\576474-mac-001_reb_0003.xye 310 576474 xye_files\576475-mac-001_reb_0003.xye 330 576475 xye_files\576476-mac-001_reb_0003.xye 350 576476 xye_files\576477-mac-001_reb_0003.xye 370 576477 xye_files\576478-mac-001_reb_0003.xye 400 576478 xye_files\576479-mac-001_reb_0003.xye 450 576479 xye_files\576480-mac-001_reb_0003.xye 500 576480 xye_files\576481-mac-001_reb_0003.xye 550 576481 xye_files\576482-mac-001_reb_0003.xye 600 576482 xye_files\576483-mac-001_reb_0003.xye 650 576483 xye_files\576484-mac-001_reb_0003.xye 700 576484 xye_files\576485-mac-001_reb_0003.xye 750 576485 xye_files\576486-mac-001_reb_0003.xye 800 576486 xye_files\576487-mac-001_reb_0003.xye 850 576487 xye_files\576488-mac-001_reb_0003.xye 900 576488 xye_files\576489-mac-001_reb_0003.xye 950 576489 } prm !te =Temperature(Run_Number);:50.00000 'Here we define all the macros that we need to use for the file names, identifiers.' ' Note that they all use Run_Number to scroll through the #list' macro file { File_Name(Run_Number) } macro seqno { Temperature(Run_Number) } macro ident { identifier(Run_Number) } macro outFileName { output.txt } Sequential_Refinement(30, ident) #define OUTPUT 'This single output macro encapsulate all of the desired outputs, allowing it ' ' to be easily turned on and off with the above #define' ' The Output macro is referred to at the end of the input file ' macro Output { 'Only write the header the first time the file is run' #if Run_Number == 0; Out_Header(outFileName) O_H(temp) O_H(th2_zero) O_H(csL) O_H(csG) O_H(strL) O_H(strG) O_H(Al_O_beq) O_H(Si_beq) O_H_cellprms O_H(Lvol) O_H(e0) O_H(density) O_H(LAC) O_H(scale) O_H(wtpct) O_H(RBragg) O_H(Rwp) O_H(Rexp) O_H(gof) #endif 'output the following parameters for each str ' ' Yes, there is doubling up on things like R_wp, but ' ' this is an expedient way of doing it. ' for strs { Out_Results(outFileName) { O_R(te) O_R(zero) O_R(csL) O_R(csG) O_R(strL) O_R(strG) O_R(beq_Al_O) O_R(beq_Si) O_R_cellprms(1) O_R(LVol_v(csG,csL)) O_R(e0_v(strG, strL)) O_R(Phase_Density_Eqn_g_on_cm3) O_R(Phase_LAC_Eqn_1_on_cm) O_R(Get(scale)) O_R(Get(weight_percent)) O_R(Get(r_bragg)) O_R(Get(r_wp)) O_R(Get(r_exp)) O_R(Get(gof)) } } } xdd file start_X 5 finish_X 65 x_calculation_step = Yobs_dx_at(Xo); 'lambda derived on peak shape derived on 574646-mac-001_offline.xye on 21/4/2017.xye by John 2016' 'Si zero was -1.69258/1000 degrees' lam ymin_on_ymax 0.00001 la 1.0 lo 0.8257653_8.44468382e-008 lh 0.1 LP_Factor( 90) 'change the LP correction or lh value if required' prm zero -0.73189` th2_offset = (zero/1000);: -0.000731892355` bkg @ 33.8497345` -20.6790085` -0.0215825246` 4.12571439` -7.26100925` 11.085209` -8.51176792` 0.504480555` 5.02091543` -5.47486731` 3.66723328` -2.31323425` -0.875693589` 3.93798196` -3.78164372` 2.5772305` -1.73983838` 0.593683324` str phase_name Al2O3 'Note the use of local parameters to allow for the same names to be used for the same parameters ' ' in different structures. This significantly simplifies the output macro ' local csL 441.48490` min 20 max 5000 local csG 10000.00000`_LIMIT_MIN_0.3 min 20 max 5000 local strL 0.01530` min 0.00001 max 2 local strG 0.00011`_LIMIT_MIN_0.0001 min 0.00001 max 2 LVol_FWHM_CS_G_L(1, 281.81513`, 0.89, 392.90767`, ,csG , ,csL ) e0_from_Strain( 0.00003`, , strG, , strL) Hexagonal(lpa_1 4.759307`, lpc_1 12.992397`) MVW( 611.768, 254.863`, 72.020`) space_group "R-3cH" site Al1 num_posns 12 x 0 y 0 z 0.148 occ Al+3 1 beq beq_Al_O 0.34729` site O1 num_posns 18 x 0.306 y 0 z 0.25 occ O-2 1 beq beq_Al_O 0.34729` scale scal_1 6.13160855e-005` r_bragg 2.18302298 Phase_Density_g_on_cm3( 3.98592`) str phase_name silicon Cubic(lpa_2 5.431042) MVW( 224.684, 160.195`, 27.980`) space_group "Fd-3mS" site Si1 num_posns 8 x 0 y 0 z 0 occ Si 1 beq beq_Si 0.38226` scale scal_2 0.000103012159` r_bragg 2.01378994 Phase_Density_g_on_cm3( 2.32901`) for strs { 'peak shape derived on 574646-mac-001_offline.xye on 21/4/2017' 'This is a fixed instrumental profile' 'Just use size/strain on your sample' TCHZ_Peak_Type(!pku,-0.00072_0.00002,!pkv, -0.00008_0.00001,!pkw, -0.00080_0.00002,!pkz, 0.00087_0.00002,!pky, 0.01490_0.00011,!pkx, 0.00175_0.00002) Simple_Axial_Model(!axial, 2.12938_0.00228) } #ifdef OUTPUT Output #endif
The output straight from Topas looks like:
@file seqno phase temp temp_err th2_zero th2_zero_err csL csL_err csG csG_err strL strL_err strG strG_err Al_O_beq Al_O_beq_err Si_beq Si_beq_err a a_err b b_err c c_err al al_err be be_err ga ga_err cellVol cellVol_err cellMass cellMass_err Lvol Lvol_err e0 e0_err density density_err LAC LAC_err scale scale_err wtpct wtpct_err RBragg RBragg_err Rwp Rwp_err Rexp Rexp_err gof gof_err xye_files\576460-mac-001_reb_0003.xye 30 Al2O3 30.000000000 0.000000000 -0.740395087 0.034251094 457.056345418 18.647401687 5000.000000000 5836.253245142 0.013722097 0.001656271 0.000010000 0.906905709 0.352918542 0.014508964 0.382080499 0.014808988 4.759301460 0.000009336 4.759301460 0.000009336 12.992385154 0.000041209 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 254.862504865 0.001285843 611.767656000 0.000000000 289.516481798 12.883985498 0.000029935 0.000297908 3.985932675 0.000020107 20.182163481 0.000101808 0.000061165 0.000000254 72.005379050 0.122017420 2.129176452 0.000000000 14.632201273 0.000000000 9.541193204 0.000000000 1.533581907 0.000000000 xye_files\576460-mac-001_reb_0003.xye 30 silicon 30.000000000 0.000000000 -0.740395087 0.034251094 -1.000000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 0.352918542 0.014508964 0.382080499 0.014808988 5.431041634 0.000005881 5.431041634 0.000005881 5.431041634 0.000005881 90.000000000 0.000000000 90.000000000 0.000000000 90.000000000 0.000000000 160.195162072 0.000520495 224.684000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 2.329014244 0.000007565 24.020119193 0.000078021 0.000103011 0.000000455 27.994620950 0.122017420 2.012050371 0.000000000 14.632201273 0.000000000 9.541193204 0.000000000 1.533581907 0.000000000 xye_files\576461-mac-001_reb_0003.xye 50 Al2O3 50.000000000 0.000000000 -0.812397177 0.035303714 464.403780160 19.173135735 5000.000000000 5809.071294680 0.013181063 0.001643816 0.000010000 0.894178127 0.349627634 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-1.000000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 0.767416573 0.016438122 1.680948637 0.020065756 5.447250983 0.000007725 5.447250983 0.000007725 5.447250983 0.000007725 90.000000000 0.000000000 90.000000000 0.000000000 90.000000000 0.000000000 161.633790505 0.000687708 224.684000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 2.308284754 0.000009818 23.806327100 0.000101259 0.000101935 0.000000502 27.881881311 0.131459632 2.393207079 0.000000000 14.752155616 0.000000000 9.639118018 0.000000000 1.530446623 0.000000000 xye_files\576488-mac-001_reb_0003.xye 900 Al2O3 900.000000000 0.000000000 0.776417065 0.042196441 688.788503433 42.260247768 2001.956169360 1029.026606398 0.010628207 0.001773902 0.027199411 0.001749762 0.808852408 0.016956026 1.764116546 0.020941668 4.789100669 0.000010533 4.789100669 0.000010533 13.082861626 0.000044520 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 259.861123667 0.001445211 611.767656000 0.000000000 409.387295670 34.159971953 0.000072825 0.000004464 3.909260345 0.000021738 19.793944804 0.000110066 0.000060604 0.000000268 72.239120277 0.134983562 2.875642304 0.000000000 15.094544364 0.000000000 9.611836520 0.000000000 1.570412099 0.000000000 xye_files\576488-mac-001_reb_0003.xye 900 silicon 900.000000000 0.000000000 0.776417065 0.042196441 -1.000000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 0.808852408 0.016956026 1.764116546 0.020941668 5.448210000 0.000008077 5.448210000 0.000008077 5.448210000 0.000008077 90.000000000 0.000000000 90.000000000 0.000000000 90.000000000 0.000000000 161.719174962 0.000719295 224.684000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 2.307066026 0.000010258 23.793757840 0.000105798 0.000101896 0.000000518 27.760879723 0.134983562 2.691516046 0.000000000 15.094544364 0.000000000 9.611836520 0.000000000 1.570412099 0.000000000 xye_files\576489-mac-001_reb_0003.xye 950 Al2O3 950.000000000 0.000000000 0.908465161 0.041659576 880.300942662 67.529064704 672.242063899 43.550305342 0.013083333 0.001729642 0.022609201 0.002153541 0.818147427 0.016859076 1.878076692 0.021330769 4.790795509 0.000010394 4.790795509 0.000010394 13.088166022 0.000044049 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 260.150517741 0.001428618 611.767656000 0.000000000 347.809930056 17.378705314 0.000066501 0.000005177 3.904911644 0.000021440 19.771925819 0.000108560 0.000060204 0.000000266 72.155076155 0.135357157 2.934422060 0.000000000 15.041938064 0.000000000 9.633142205 0.000000000 1.561477838 0.000000000 xye_files\576489-mac-001_reb_0003.xye 950 silicon 950.000000000 0.000000000 0.908465161 0.041659576 -1.000000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 -1.000000000 0.000000000 0.818147427 0.016859076 1.878076692 0.021330769 5.449192447 0.000008084 5.449192447 0.000008084 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Once the data has gone through the gnuplot script, it looks like
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12.992385154 0.000041209 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 254.862504865 0.001285843 611.767656000 0.000000000 289.516481798 12.883985498 0.000029935 0.000297908 3.985932675 0.000020107 20.182163481 0.000101808 0.000061165 0.000000254 72.005379050 0.122017420 2.129176452 0.000000000 14.632201273 0.000000000 9.541193204 0.000000000 1.533581907 0.000000000 xye_files\576461-mac-001_reb_0003.xye 50 Al2O3 50.000000000 0.000000000 -0.812397177 0.035303714 464.403780160 19.173135735 5000.000000000 5809.071294680 0.013181063 0.001643816 0.000010000 0.894178127 0.349627634 0.014540330 0.408054377 0.014973569 4.759793589 0.000009383 4.759793589 0.000009383 12.994024245 0.000041209 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 254.947374482 0.001290043 611.767656000 0.000000000 294.092665429 13.239741734 0.000028754 0.000292552 3.984605795 0.000020159 20.175445026 0.000102072 0.000060399 0.000000252 72.102460855 0.122505922 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0.352004457 0.014676691 0.480279412 0.015330682 4.760897115 0.000009484 4.760897115 0.000009484 12.997435186 0.000041612 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 255.132558739 0.001304070 611.767656000 0.000000000 301.064960013 14.045940582 0.000031393 0.000302022 3.981713627 0.000020349 20.160800973 0.000103032 0.000059966 0.000000251 71.831369590 0.124216169 2.488148571 0.000000000 14.708246327 0.000000000 9.591345896 0.000000000 1.533491388 0.000000000 xye_files\576464-mac-001_reb_0003.xye 110 Al2O3 110.000000000 0.000000000 -0.701583629 0.035318818 480.349448846 20.517785024 5000.000000000 5830.324740872 0.015176590 0.001659493 0.000010000 0.917406941 0.381850116 0.014560194 0.507470746 0.015241752 4.761478894 0.000009443 4.761478894 0.000009443 12.999133546 0.000041549 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 255.228262771 0.001300156 611.767656000 0.000000000 304.015666103 14.161232126 0.000033108 0.000304387 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499.236908045 22.525692251 5000.000000000 5909.062839966 0.016637932 0.001695928 0.000010000 0.948028749 0.410719473 0.014885177 0.564343278 0.015578883 4.762667978 0.000009678 4.762667978 0.000009678 13.002850501 0.000042344 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 255.428771061 0.001330277 611.767656000 0.000000000 315.754622440 15.516606620 0.000036296 0.000316427 3.977096165 0.000020709 20.137421157 0.000104859 0.000060639 0.000000254 71.898486551 0.123772162 2.325527727 0.000000000 14.544761034 0.000000000 9.545510299 0.000000000 1.523727970 0.000000000 xye_files\576467-mac-001_reb_0003.xye 170 Al2O3 170.000000000 0.000000000 -0.590086622 0.035728812 453.762581191 18.832182354 5000.000000000 6005.106591983 0.013262418 0.001704684 0.000010000 0.938671943 0.413333194 0.015046985 0.611639106 0.015903846 4.763309482 0.000009674 4.763309482 0.000009674 13.004715379 0.000042513 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 255.534228924 0.001332419 611.767656000 0.000000000 287.464236568 13.024492832 0.000028932 0.000307294 3.975454835 0.000020726 20.129110531 0.000104941 0.000059743 0.000000252 71.831432519 0.125089853 2.300890720 0.000000000 14.638001041 0.000000000 9.601475435 0.000000000 1.524557464 0.000000000 xye_files\576468-mac-001_reb_0003.xye 190 Al2O3 190.000000000 0.000000000 -0.555840481 0.036545211 486.968859310 21.540165789 5000.000000000 5934.572845638 0.015283316 0.001700448 0.000010000 0.943067770 0.409043523 0.015009272 0.599686824 0.015906226 4.763945854 0.000009689 4.763945854 0.000009689 13.006662915 0.000042439 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 255.640789615 0.001333070 611.767656000 0.000000000 308.131578414 14.849829691 0.000033341 0.000313037 3.973797716 0.000020719 20.120719961 0.000104905 0.000059801 0.000000252 71.864040181 0.124818793 2.480488544 0.000000000 14.584574024 0.000000000 9.570391793 0.000000000 1.523926537 0.000000000 xye_files\576469-mac-001_reb_0003.xye 210 Al2O3 210.000000000 0.000000000 -0.539994383 0.035720625 524.784239486 25.071437281 5000.000000000 5959.118009091 0.018798767 0.001716238 0.000010000 0.973833586 0.396436028 0.014981987 0.643849127 0.016009905 4.764583443 0.000009770 4.764583443 0.000009770 13.008603262 0.000042772 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 255.747369202 0.001344351 611.767656000 0.000000000 331.607712627 17.238954179 0.000041011 0.000327895 3.972141684 0.000020876 20.112334897 0.000105705 0.000059208 0.000000249 71.843645119 0.124749760 2.366026678 0.000000000 14.530574512 0.000000000 9.613881168 0.000000000 1.511416072 0.000000000 xye_files\576470-mac-001_reb_0003.xye 230 Al2O3 230.000000000 0.000000000 -0.602201960 0.036026591 476.949364242 20.800670227 5000.000000000 6008.348691468 0.015686520 0.001721346 0.000010000 0.965496459 0.454899400 0.015107205 0.662714936 0.016045773 4.765202339 0.000009769 4.765202339 0.000009769 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2.176518030 0.000000000 14.711707068 0.000000000 9.625684543 0.000000000 1.528380346 0.000000000 xye_files\576472-mac-001_reb_0003.xye 270 Al2O3 270.000000000 0.000000000 -0.508321669 0.035643646 489.456893631 21.785788149 5000.000000000 5915.829002382 0.016415044 0.001719465 0.000010000 0.959936673 0.455722529 0.015031581 0.722013195 0.016014928 4.766575271 0.000009798 4.766575271 0.000009798 13.014531037 0.000042597 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 256.077880299 0.001345728 611.767656000 0.000000000 309.678118229 15.004111075 0.000035810 0.000320111 3.967014975 0.000020844 20.086376584 0.000105540 0.000059737 0.000000249 71.826587017 0.124119421 2.188769207 0.000000000 14.433507529 0.000000000 9.591866341 0.000000000 1.504765289 0.000000000 xye_files\576473-mac-001_reb_0003.xye 290 Al2O3 290.000000000 0.000000000 -0.473933774 0.036967304 489.111332821 22.471955719 5000.000000000 6134.560807159 0.017285198 0.001781529 0.000010000 1.004251800 0.479322689 0.015443452 0.751843230 0.016442644 4.767231490 0.000010135 4.767231490 0.000010135 13.016719734 0.000044534 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 256.191471437 0.001398218 611.767656000 0.000000000 309.463336780 15.488200384 0.000037709 0.000336074 3.965256065 0.000021638 20.077470611 0.000109559 0.000059515 0.000000254 72.053137108 0.126316195 2.264175142 0.000000000 14.668291651 0.000000000 9.611533339 0.000000000 1.526113590 0.000000000 xye_files\576474-mac-001_reb_0003.xye 310 Al2O3 310.000000000 0.000000000 -0.275205646 0.036934192 481.214357236 21.793088171 5000.000000000 6189.569033387 0.017438584 0.001786806 0.000219939 0.067885488 0.475956606 0.015349672 0.796989545 0.016322597 4.767959010 0.000010150 4.767959010 0.000010150 13.018776511 0.000044424 90.000000000 0.000000000 90.000000000 0.000000000 120.000000000 0.000000000 256.310164610 0.001398513 611.767656000 0.000000000 304.553572820 15.049457580 0.000037996 0.000008505 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