'Template for small box PDF fit  
'Save this file as "pdf_fit_01.inp" or similar 
'Then replace any arrowed text in purple with suitable values for your refinement 
'You'll need to have Phil Chater's PDF.inc file in your TOPAS directory or to add #include PDF.inc to the top of this file if it's in this directory 
 
'#include PDF.inc 'if file not already loaded by local.inc 
'#include ROOT##PDF-adps.inc 'you may need this line for ADP_5 work 
 
r_wp  13.9690495 r_exp  28.0578708 r_p  14.2627169 gof  0.49786563
iters 10000 
chi2_convergence_criteria 0.001 
'continue_after_convergence 
'do_errors  
 
'Information on the datafile, typically in xy or xye format 
'For PDFgetX3 you can just comment out any metadata with /*....*/ 
xdd sno2_dofr.xye  
	pdf_data  
	'neutron_data 'uncomment this line for neutron data 
	start_X   0.5 			  
	finish_X 50.0 			  
	'rebin_with_dx_of 0.02 ' rebin data if you need 
	weighting = If(X < 1.5, 0, 1); 'calculate distances <1.5 A, but have them at zero weight in refinement 
	dQ_damping(!dQ, 0.08)	 
	convolute_SoperLorch(d_zero, 0.0249777522`)
 
	'Structural information from z:\data\topas_workshop\sno2_moo3_pdf_tutorial\sno2_baur.cif 
	str 
		phase_name "Cassiterite" 
		a lpa  4.742519`
		b lpa  4.742519`
		c lpc  3.189986`
		al 90.       
		be 90.       
		ga 90.       
		volume  71.748`  
		space_group "P42/mnm" 
		site Sn1    x 0             y 0             z 0             occ Sn    1.  beq_spherical(beqloSn, 0.102158113`,beqhiSn, 0.335224738`,radius, 5.45878171`)     
		site O1     x xO1  0.30520`     y xO1  0.30520`     z 0             occ O     1.  beq_spherical(beqloOx, 0.345400717`,beqhiOx, 2.14342128`,radius, 5.45878171`)     
		scale @  1.00364366` 'fix if data normalised in Gudrun 
		pdf_zero !zero -0.01