'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  18.733028 r_exp  63.9556833 r_p  18.4896568 gof  0.292906386
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_2MoO3_dofr.xye 'from 2/6/2017 
	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, 0.08)

    'composition calculations 
    'Matt weighed out 0.070 g SnO2 and 0.131 g MoO3 
	prm !mass_perc_expected_sno2 = 100*0.070/(0.070+0.131);:34.8258706
	prm !mass_perc_expected_moo3 = 100*0.131/(0.070+0.131);:65.1741294
 
	prm frac  0.323979781` min 0 max 1 
	prm massTotal = massSnO2 + massMoO3; :  146.130991`
 
'{{{SnO2 phase coordinates from Baur	 
	str 
 		phase_name SnO2 
 		scale =frac; :  0.323979781` 
		prm massSnO2 = Get(scale) (118.711 + 15.999 2); :  48.8266688`
		prm weight_percent_SnO2 = 100 massSnO2 / massTotal; :  33.4129457`
		a   lpa  4.740575` min 4.7 max 4.8   'Baur value 4.7380 
		b   lpa  4.740575` min 4.7 max 4.8   'Baur value 4.7380 
		c   lpc  3.187914` min 3.1 max 3.2   'Baur value 3.1865  
		space_group "P42/mnm" 
 		site Sn1  num_posns  2 x 0.            y 0.       z 0. occ Sn 1. beq_rcut_rlo_spherical(!rcut1,2.5, beqcutsn1, 0.684974523`,!rlo1,2.0,beqlosn1, 0.00113260364`_LIMIT_MIN_0.001,beqhisn1, 0.175552894`,radius1, 5.04879002`) 
 		site O1   num_posns  4 x xo1  0.30517` y =Get(x); z 0. occ O  1. beq_rcut_rlo_spherical(!rcut1,2.5, beqcutox1, 0.494429389`,!rlo1,2.0,beqloox1, 4.85844084`,beqhiox1, 2.262931`,radius1, 5.04879002`)  
		pdf_zero -0.01 
'}}} 
 
'{{{ MoO3 phase coordinates from Kihlborg L (1963) Arkiv fuer Kemi 21: 357-364 
	str 
		phase_name MoO3 
		prm massMoO3 = Get(scale) (95.94 + 15.999 3); :  97.3043223`
		prm weight_percent_MoO3 = 100 massMoO3 / massTotal; :  66.5870543`
		scale =(1-frac); :  0.676020219` 
		a  lpa4  3.965566` min 3.9  max 4.3      '3.962 
		b  lpb4  13.858724` min 13.7 max 14.5    '13.855   
		c  lpc4  3.699532` min 3.65 max 3.8      '3.701 
		al 90.       
		be 90.       
		ga 90.       
		volume  203.318` 
		space_group "Pbnm" 
		macro C1(param,val,val2) {x param val min = val2 - 0.05; max = val2 + 0.05;  val_on_continue = val2;} 
		macro C2(param,val,val2) {y param val min = val2 - 0.05; max = val2 + 0.05;  val_on_continue = val2;} 
		macro C3(param,val,val2) {z param val min = val2 - 0.05; max = val2 + 0.05;  val_on_continue = val2;} 
 		site  Mo1 num_posns  4 C1(MxMo1, 0.08610` , 0.08669) C2(MyMo1, 0.10197` , 0.10164) C3(!MzMo1, 0.25000 , 0.25000) occ Mo 1.0 beq_rcut_rlo_spherical(!rcut2,2.5, beqcutmo2, 4.30881003`,!rlo2,2.0,beqlomo2, 9.92509841`_LIMIT_MAX_10,beqhimo2, 0.462560503`,radius2, 1.5435005`) 
 		site   O1 num_posns  4 C1( MxO1, 0.50037` , 0.49940) C2( MyO1, 0.43403` , 0.43513) C3( !MzO1, 0.25000 , 0.25000) occ  O 1.0 beq_rcut_rlo_spherical(!rcut2,2.5, beqcutox2, 0.0192215508`_LIMIT_MIN_0.001,!rlo2,2.0,beqloox2, 0.130802482`,beqhiox2, 2.00051579`,radius2, 1.5435005`)  
 		site   O2 num_posns  4 C1( MxO2, 0.51427` , 0.52120) C2( MyO2, 0.09054` , 0.08657) C3( !MzO2, 0.25000 , 0.25000) occ  O 1.0 beq_rcut_rlo_spherical(!rcut2,2.5, beqcutox2, 0.0192215508`,!rlo2,2.0,beqloox2, 0.130802482`,beqhiox2, 2.00051579`,radius2, 1.5435005`) 
 		site   O3 num_posns  4 C1( MxO3, 0.01505` , 0.03730) C2( MyO3, 0.22702` , 0.22140) C3( !MzO3, 0.25000 , 0.25000) occ  O 1.0 beq_rcut_rlo_spherical(!rcut2,2.5, beqcutox2, 0.0192215508`,!rlo2,2.0,beqloox2, 0.130802482`_LIMIT_MIN_0.001,beqhiox2, 2.00051579`,radius2, 1.5435005`) 
		pdf_zero -0.01 
'}}}