simplifying_inp_files_-_refining_on_1000s_of_patterns_simultaneously
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simplifying_inp_files_-_refining_on_1000s_of_patterns_simultaneously [2019/04/14 17:21] – alancoelho | simplifying_inp_files_-_refining_on_1000s_of_patterns_simultaneously [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== 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 " | ||
+ | ' | ||
+ | for xdds { | ||
+ | start_X | ||
+ | finish_X | ||
+ | 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," | ||
+ | Out(bkg1," | ||
+ | Out(bkg2," | ||
+ | Out(bkg3," | ||
+ | Out(bkg4," | ||
+ | ' | ||
+ | local ze_ 0.01 | ||
+ | Zero_Error(, | ||
+ | Out(ze_," | ||
+ | ' | ||
+ | str | ||
+ | space_group 206 | ||
+ | phase_name " | ||
+ | TCHZ_Peak_Type(, | ||
+ | ' | ||
+ | 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 | ||
+ | site Y2 x 0.25 y 0.25 | ||
+ | site O1 x 0.3 | ||
+ | ' | ||
+ | Out(csl_," | ||
+ | Out(scale_," | ||
+ | Out(a_," | ||
+ | } | ||
+ | |||
+ | Note, how the bkg parameters are handled. | ||
+ | |||
+ | --- // |