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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 "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   y  0        z  0.25     occ Y   1  beq  0.2
			site Y2 x 0.25  y  0.25     z  0.25     occ Y   1  beq  0.2
			site O1 x 0.3   y  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//