Warning: Trying to access array offset on value of type null in /home/site/wwwroot/lib/plugins/move/action/rename.php on line 42

Warning: Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in /home/site/wwwroot/inc/common.php on line 1955

Warning: Cannot modify header information - headers already sent by (output started at /home/site/wwwroot/lib/plugins/move/action/rename.php:42) in /home/site/wwwroot/inc/actions.php on line 38
simplifying_inp_files_-_refining_on_1000s_of_patterns_simultaneously [topas wiki]

User Tools

Site Tools


simplifying_inp_files_-_refining_on_1000s_of_patterns_simultaneously

Differences

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


Previous revision
simplifying_inp_files_-_refining_on_1000s_of_patterns_simultaneously [2022/11/03 15:08] (current) – external edit 127.0.0.1
Line 1: Line 1:
 +====== Simplifying INP files - refining on 1000s of patterns simultaneously (Version 6) ======
  
 +Refining on 100s or even 1000s of diffraction patterns simultaneously can lead to large bulky INP files comprising 100s of 1000s of lines of text. However, such a large INP file can be reduced to a few dozen lines by using the local keyword together with "for xdds {}". Here's an example for three data files:
 +
 +
 + xdd SOME_FILE_1
 + xdd SOME_FILE_2
 + xdd SOME_FILE_3
 + '-----------------------
 + out_refinement_stats
 + approximate_A
 + out "output.txt"
 + '-----------------------
 + for xdds {
 + start_X  3.9
 + finish_X  11.3
 + LP_Factor(17)
 + convolution_step 2
 + Rp 217.5
 + Rs 217.5
 + CuKa2(0.001)
 + '-----------------------
 + local bkg0 0 
 + local bkg1 0
 + local bkg2 0
 + local bkg3 0
 + local bkg4 0
 + bkg = bkg0; = bkg1; = bkg2; = bkg3; = bkg4;
 + Out(bkg0,"bkg0 %e ", "%e ")
 + Out(bkg1,"bkg1 %e ", "%e ")
 + Out(bkg2,"bkg2 %e ", "%e ")
 + Out(bkg3,"bkg3 %e ", "%e ")
 + Out(bkg4,"bkg4 %e ", "%e ")
 + '-----------------------
 + local ze_ 0.01
 + Zero_Error(,ze_) 
 + Out(ze_,"ze %e ", "%e ")
 + '-----------------------
 + str 
 + space_group 206
 + phase_name "Y2O3"
 + TCHZ_Peak_Type(,0.03,, -0.001,, 0.0014,, 0,, 0.06,, 0)
 + '-----------------------
 + local !csl_ 40 min 3 max 100
 + LVol_FWHM_CS_G_L( 0.89, 15, 0.89, 23,,,csl_,)
 + '-----------------------
 +                local scale_ 1.7e-010 min 1e-20
 + scale = scale_; 
 + '-----------------------
 + local a_  3.61 min =3.6; max =3.62;
 + Cubic(=a_;)
 + '-----------------------
 + site Y1 x 0.9    0        z  0.25     occ Y    beq  0.2
 + site Y2 x 0.25  y  0.25      0.25     occ Y    beq  0.2
 + site O1 x 0.3    0.1      z  0.3      occ O-2 1  beq  0.2
 + '-----------------------
 + Out(csl_,"csl_ %e ", "%e ")
 + Out(scale_,"scale_ %e ", "%e ")
 + Out(a_,"a_ %e ", "%e ")
 + }
 +
 +Note, how the bkg parameters are handled. 
 +
 + --- //[[alan.coelho@bigpond.com|Alan Coelho]] 2019/04/14 18:19//