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--- list_command [2017/03/31 16:05] – johnsoevans
+++ list_command [2022/11/03 15:08] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== List #list Command ======
+#list is a new feature in v6.  It's super-useful for running multiple refinements on different data sets or running multiple models against a single data set.  Some things you can do are below.  There are lots more!
+Typical syntax is:
+<code topas>num_runs 5
+Backup_INP
+#list pa_val  {
+.1
+.2
+.3
+.4
+.5
+}
+prm pa = pa_val(Run_Number);</code>
+By default refinement results aren't written to the INP file.  This can be changed with the lines below, where inp_filename.inp is the name of your INP file.  Note that out_file uses a "string equation".  The "Backup_INP" macro creates a backup of your input file.  This is useful as if you mess up with #list you can write a blank .inp file (essentially deleting your .inp).
+<code topas>Backup_INP
+out_file ="inp_filename.inp";</code>
+If you step through a set of pa values and fit the data with each value Topas won't save the "best answer" by default.  This can be changed with a simple macro:
+<code topas>macro Save_Best
+   {
+                #if (Run_Number == 0)
+                                prm Best_Rwp_ = 9999;
+                #else
+                                prm Best_Rwp_ = #include Best_Rwp_.txt;
+                #endif
+                out Best_Rwp_.txt Out(If(Get(r_wp) < Best_Rwp_, Get(r_wp), Best_Rwp_))
+                out_file = If(Get(r_wp) < Best_Rwp_, Concat(String(INP_File), ".OUT"), "");
+   } </code>
+You can easily automate refinements using the #list command and [[string_equations|string equations]].  Just give the filenames in the #list command and use something like "xdd  filename(Run_Number)".  You can add experimental information like time/temperature/etc in the #list command.
+For results files you can e.g. delete old files and write header lines with commands like the ones below.  If you backup only for run 0 then you won't get annoying screen "flashes":
+<code topas>#if (Run_Number == 0)
+ Backup_INP
+ system_before_save_OUT  { del results.txt }
+ out "results.txt" append
+ Out_String("     01_range   02_temp    03_time       04_r_wp     05_height    06_err     07_bval     08_err   09_perc_cubic  \n")
+#endif </code>
+There's a step by step tutorial on using #list to refine a series of data sets sequentially [[http://community.dur.ac.uk/john.evans/topas_workshop/tutorial_multitopas.htm|here]].
+Here's an example of how to vary a specific parameter (the sample height) in the input file from Martin Fisch:
+<code topas>
+/*
+Copy paste this file to an .inp file and run with Topas 6
+It shows how the #list command can be used to perform pattern
+simulations. In this case, specimen displacement is varied.
+Note that the list parameter (h_err) is used via a macro
+in order to use it in the file name of the saved scan.
+*/
+yobs_eqn = 0;
+min 20
+max 150
+del 0.01
+num_runs 11
+#list h_err {
+-0.25
+-0.20
+-0.15
+-0.10
+-0.05
+.00
+.05
+.10
+.15
+.20
+.25
+}
+macro displacement { h_err(Run_Number) }
+Specimen_Displacement(, displacement )
+lam ymin_on_ymax 0.0001
+Lam_recs
+{ 0.0159  1.534753  3.6854
+.5691  1.540596  0.4370
+.0762  1.541058  0.6000
+.2517  1.544410  0.5200
+.0871  1.544721  0.6200 }
+LP_Factor(0)
+Rp 240
+Rs 240
+Slit_Width(0.07)
+Divergence (0.25)
+axial_conv
+filament_length 12
+sample_length 9.5
+receiving_slit_length 15
+primary_soller_angle 2.55
+secondary_soller_angle 2.55
+str
+phase_name "LaB6"
+a 4.1569162
+b =Get(a);
+c =Get(a);
+space_group "Pm-3m"
+site La1 x 0    y 0    z 0    occ La 1 beq 0.5
+site B1  x 0.5  y 0.5  z 0.19 occ B  1 beq 0.5
+scale 0.0001
+seed 10
+xdd_out LaB6_Displacement_##displacement##.xy load out_record out_fmt out_eqn
+{
+    " %11.6f  " = X;
+    " %11.6f\n  " = Rand_Normal(Ycalc, Sqrt(Ycalc));
+}
+</code>
+There's an example of how to name .out files by Run_Number at: [[saving_out_files_as_a_function_of_run_number|Saving .out Files as a Function of Run Number]]