Multibank Refinements at ISIS

The files below are input files for fitting standard data sets from isis diffractometers. They can be easily adjusted to fit other samples. Caveat emptor. If you view them in jEdit with folding turned on they are simple 6 or 7 line files!

As written any axial divergence from the sample gets “mopped up” by the instrumental peak shape function. You might decide to separate this out by applying a Simple_Axial_Model convolution due to the sample.

HRPD

'----------------------------------------------------------------- 
'si refiniment with peakshapes fixed at those from ceo2 59832 refinements
'May 2014 calibration
'----------------------------------------------------------------- 
r_exp   1.06408232
r_exp_dash  1.96019465
r_wp    2.70655155
r_wp_dash  4.98586223
r_p    10.2887672
r_p_dash  27.629927
gof    2.54355465
weighted_Durbin_Watson  3.4164746
'----------------------------------------------------------------- 
do_errors
 
#define HRPD_BS
#define HRPD_90
#define HRPD_30
 
no_LIMIT_warnings
 
#ifdef HRPD_BS
'--------------------------------------------- 
'hrpd backscattering information here 
'2-theta 168.567 deg
'--------------------------------------------- 
 
TOF_XYE(hrp59833_b1_tof.dat, 10) 
   TOF_LAM(0.001) 
   scale_pks = D_spacing^4;   
	x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
	start_X 13500
	finish_X 125000
   weighting = If(SigmaYobs < .0001, 1, 1/SigmaYobs^2);
'	rebin_with_dx_of = 3 0.0001 X;
	r_wp  2.98501912
 
	TOF_x_axis_calibration(t0_bs,  1.94636`_0.51960, difc_bs, 48270.16922`_0.87403, difa_bs, -4.07045`_0.34362) 
'peak shape from ceo2_59832_01.inp
	wifd_pkshape(two_theta, 168.567, !aprm, 2.07260, !tauf_2, 284.02163, !tauf_1, 0.30422, !tauf_0, 0.000, !taus_0, 31.69365, !taus_1, 1.13751, !t_eff, 198.21688, !hhh, 12.28803, !hhh_0, 3.24083)		  
 
   bkg @  0.332251605`_0.000839225829  0.127664108`_0.00159600398 -0.011213406`_0.00146003183 -0.0293181373`_0.00141513434 -0.0209389353`_0.00132248752 -0.0178382845`_0.00129015903  0.000795277761`_0.00120065696 -0.000495530163`_0.00117741229 -0.00402007515`_0.00106715478 -0.00706378484`_0.00100865764 -0.00318104537`_0.000736948187 -0.00515453384`_0.00052887957
 
	prm mu_Si_bs  0.05413`_0.00859 'min 0.0
   scale_pks = Exp(-mu_Si_bs*D_spacing);          
	prm !fixb_bs 0.00000
   scale_pks = (Exp(-2*fixb_bs/(2 D_spacing)^2));
 
str 
	r_bragg  0.668971754
	scale scal_bs  2.6731775`_0.04243
	tof_sample_peakshape(lor_bs, 0.332187466`_0.00427450973,dsp_bs, 35.96212`_0.35011,dspsq_bs, 0.37668`_0.25903)
'----------------------------------------------------------------- 
#endif
 
#ifdef HRPD_90
'--------------------------------------------- 
'hrpd combined N + S 90° banks information here 
'2-theta 90.2481 deg
'--------------------------------------------- 
 
TOF_XYE(hrp59833_b2_tof.dat, 10) 
   TOF_LAM(0.001) 
   scale_pks = D_spacing^4;   
	x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
   weighting = If(SigmaYobs < .0001, 1, 1/SigmaYobs^2);
'	rebin_with_dx_of = 3 0.0001 X;
	r_wp  2.50580453
 
   TOF_x_axis_calibration(t0_90,  20.19252`_0.73130, difc_90, 34811.11035`_0.83689, difa_90, -0.02486`_0.22540) 
'peak shape from ceo2_59832_01.inp
	wifd_pkshape(two_theta, 90.2481, !aprm, 2.07260, !tauf_2, 284.02163, !tauf_1, 0.30422, !tauf_0, 0.000, !taus_0, 31.69365, !taus_1, 1.13751, !t_eff, 198.21688, !hhh, 12.28803, !hhh_0, 3.24083)		  
 
   bkg @  0.223277484`_0.000395408778  0.0285296995`_0.000770956201 -0.00267454022`_0.000699497265 -0.000609289298`_0.000691507478 -0.000481807185`_0.000616939723 -0.00192687737`_0.000611544216 -0.00112725434`_0.000533463926 -0.00135691268`_0.000535532259  0.000617273095`_0.000447091267 -0.000964892799`_0.000434132414 -0.000912077588`_0.000292904938  0.000798940178`_0.000265176212
 
   start_X 12000
   finish_X 125000 
	prm mu_Si_90 -0.00691`_0.00221
   scale_pks = Exp(-mu_Si_90*D_spacing);          
   prm fixb_90  0.03683`_0.01719
   scale_pks = (Exp(-2*fixb_90/(2 D_spacing)^2));
 
str 
	r_bragg  0.222352027
	scale scal_90  1.75332707`_0.01044
	tof_sample_peakshape(lor_90, 0.079938561`_0.00166170209,dsp_90, 148.59233`_0.33226,dspsq_90, 5.47803`_0.17084)
 
'----------------------------------------------------------------- 
#endif
 
#ifdef HRPD_30
'--------------------------------------------- 
'hrpd low angle (30°) bank information here 
'2-theta 29.9039 deg
'--------------------------------------------- 
 
TOF_XYE(hrp59833_b3_tof.dat, 10) 
   TOF_LAM(0.001) 
   scale_pks = D_spacing^4;   
	x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
   weighting = If(SigmaYobs < .0001, 1, 1/SigmaYobs^2);
'	rebin_with_dx_of = 3 0.0001 X;
	r_wp  5.77012728
 
   TOF_x_axis_calibration(t0_30,-58.80287`_49168847.50511, difc_30, 12816.63753`_42450272.87059, difa_30, -5.42280`_7559741.90482)
'peak shape from ceo2_59832_01.inp
	wifd_pkshape(two_theta, 29.9039, !aprm, 2.07260, !tauf_2, 284.02163, !tauf_1, 0.30422, !tauf_0, 0.000, !taus_0, 31.69365, !taus_1, 1.13751, !t_eff, 198.21688, !hhh, 12.28803, !hhh_0, 3.24083)		  
 
   bkg @  0.275404468`_0.00560239442 -0.0308923479`_0.0112235283  0.0793871247`_0.0104577295 -0.0649592869`_0.00992759382  0.0609366093`_0.0087120793 -0.0452147327`_0.00791762519  0.0435124681`_0.00648279494 -0.0270273682`_0.00567214436  0.0242127755`_0.0041916119 -0.0122756108`_0.00359529769  0.00970750358`_0.0020661031 -0.00204667461`_0.00194120381
 
	start_X 12000 
	finish_X 100000 
 
	prm mu_Si_30  0.00712`_133511.55639 min 0.0
   scale_pks = Exp(-mu_Si_30*D_spacing);          
   prm fixb_30 -7.48882`_4874093.05960
   scale_pks = (Exp(-2*fixb_30/(2 D_spacing)^2));
 
str 
	r_bragg  0.979889477
	scale scal_30  0.407637547`_2.596e+005
	tof_sample_peakshape(lor_30, 5.64707181e-015`_0.0257827758,dsp_30, 169.45929`_74142685.81580,dspsq_30, 6.38789`_23644685.71697)
 
'----------------------------------------------------------------- 
#endif
 
 
'----------------------------------------------------------------- 
'structural information here
'----------------------------------------------------------------- 
 
for xdds { 
for strs 1 to 1 { 
      space_group Fd3m                    
      phase_name Si_NBS
      Cubic( !lpa_Si  5.431195)
      site Si x  0.00  y 0.00  z 0.00 occ Si 1 beq   bsi  0.56521`_0.01350
} 
}

GEM

'-----------------------------------------------------------------
'GEM Y2O3 calibration May 2014 on gem68060
'difc fixed on bank 6 from Si 668059 using 5.431195 (hrpd value)
'Added 6 background terms over previous calibrations in b5 and b6 as clear correlations in bkg at low D
'Uses a local mu in each str for absorption
'Uses a local fixb in each histogram for absorption (but fixed)
'get 2.350% for 138 parameters
'Not quite sure of the count...need to check:
'histograms: 3 difn (difc fixed bank 6), 6 back for 1&2 12 for 3&4 18 for 5 & 6 (72 tot), 1 mu, 2 pkshape, 1 scale (17+72+6+12+6) = 113
'inst peak shape: 8 = 8
'phase: 1 cell, 4 coords, 12 uijs = 25
'
'
'-----------------------------------------------------------------
 
'{{{ r-factors and control information
r_exp 		0.783578418
r_exp_dash 	1.26317164
r_wp 			2.31867474
r_wp_dash 	3.73783159
r_p 			1.961054
r_p_dash 	3.8067976
gof 			2.95908449
weighted_Durbin_Watson  1.91850582
iters 1000000000
continue_after_convergence
'randomize_on_errors
'}}}
 
'{{{ select banks to use here and enter filenames
#define USE_BANK1  macro filename_bank1 {gem68060_b1_tof.dat}  macro start_end_bank1 {start_X 750  finish_X 20000}
#define USE_BANK2  macro filename_bank2 {gem68060_b2_tof.dat}  macro start_end_bank2 {start_X 1200 finish_X 20000}
#define USE_BANK3  macro filename_bank3 {gem68060_b3_tof.dat}  macro start_end_bank3 {start_X 1000 finish_X 18000}
#define USE_BANK4  macro filename_bank4 {gem68060_b4_tof.dat}  macro start_end_bank4 {start_X 2000 finish_X 20000}
#define USE_BANK5  macro filename_bank5 {gem68060_b5_tof.dat}  macro start_end_bank5 {start_X 2000 finish_X 18000}
#define USE_BANK6  macro filename_bank6 {gem68060_b6_tof.dat}  macro start_end_bank6 {start_X 2500 finish_X 16800}
'}}}
 
'-----------------------------------------------------------------
 
'{{{ information specific to bank 1 refinement here
#ifdef USE_BANK1
TOF_XYE(filename_bank1, 1.9) start_end_bank1
TOF_x_axis_calibration(t0_bank1,-11.17744`, difc_bank1, 753.18845`, difa_bank1, -1.01186`)
local !bank_two_theta 9.39
r_wp  4.75677021 'bank 1                        
bkg @  0.0761740348` -0.00460132614`  0.00925578814` -0.00338714955`  0.0010272128`  0.000287044343`
local mu -0.33897` min -10
local !fixb 0.00000
 
str
tof_sample_peakshape(lor_bank1, 0.32835028`,dsp_bank1, 29.59934`,!dspsq_bank1,0)
   r_bragg  2.20605536
   scale scal_bank1  0.000166119883`
#endif
'}}}
 
'{{{ information specific to bank 2 refinement here
#ifdef USE_BANK2
TOF_XYE(filename_bank2, 1.9) start_end_bank2
TOF_x_axis_calibration(t0_bank2,-9.96705`, difc_bank2, 1494.00740`, difa_bank2,-1.15750`)
local !bank_two_theta 17.98
r_wp  4.17065855 'bank 2   
bkg @  0.0610421372` -0.00323035088`  0.0027258197` -0.00219688256`  0.000954565354` -0.00101062422`
local mu  0.01858` min -10
local !fixb 0.00000
 
str
tof_sample_peakshape(lor_bank2, 0.175415133`,dsp_bank2, 41.60560`,!dspsq_bank2,0)
   r_bragg  2.69633039
   scale scal_bank2  0.000405432033`
#endif
'}}}
 
'{{{ information specific to bank 3 refinement here
#ifdef USE_BANK3
TOF_XYE(filename_bank3, 1.9) start_end_bank3
TOF_x_axis_calibration(t0_bank3,-3.19437`, difc_bank3, 2816.43646`, difa_bank3, -0.19532`)
local !bank_two_theta 34.96
r_wp  2.65549151 'bank 3   
bkg @  0.0706370147` -0.0206317387`  0.0168962379` -0.0130054467`  0.00847045893` -0.00700808948`  0.00485798003` -0.00505601022`  0.00306379102` -0.003653641`  0.00186670334` -0.0025491719`
local mu  0.01839` min -10
local !fixb 0.00000
 
str
tof_sample_peakshape(lor_bank3, 0.180135498`,dsp_bank3, 42.91799`,!dspsq_bank3,0)
   r_bragg  0.900446314
   scale scal_bank3  0.000768895673`
#endif
'}}}
 
'{{{ information specific to bank 4 refinement here
#ifdef USE_BANK4
TOF_XYE(filename_bank4, 1.9) start_end_bank4
TOF_x_axis_calibration(t0_bank4,-3.50507`, difc_bank4, 4835.44643`, difa_bank4,-1.03112`)
local !bank_two_theta 63.62
r_wp  2.41746873 'bank 4   
bkg @  0.0733640902` -0.0232049622`  0.0156016322` -0.0101847528`  0.00496248927` -0.0014179452` -0.000823375858`  0.00136870749` -0.00132157492`  0.00100454561` -0.00151735056`  0.00105944323`
local mu  0.02680` min -10
local !fixb 0.00000
 
str
tof_sample_peakshape(lor_bank4, 0.159874502`,dsp_bank4, 35.74478`,!dspsq_bank4,0)
   r_bragg  0.703910868
   scale scal_bank4  0.00133928088`
#endif
'}}}
 
'{{{ information specific to bank 5 refinement here
#ifdef USE_BANK5
TOF_XYE(filename_bank5, 1.9) start_end_bank5
TOF_x_axis_calibration(t0_bank5,-5.12642`, difc_bank5, 6650.65020`, difa_bank5, -3.52056`)
local !bank_two_theta 91.3
r_wp  1.95283195 'bank 5   
bkg @  0.0842611798` -0.0364364876`  0.0233339279` -0.0132884482`  0.00426565086` -0.000734182645` -0.000325908055`  0.00212035232` -0.002907968`  0.0013131508` -0.00187166505`  0.00060354099` -0.000855492286` -0.00063246208`  0.00085448588` -0.00209080153`  0.00154064559` -0.0017752081`
local mu  0.02167` min -10
local !fixb  0.00000
 
str
tof_sample_peakshape(lor_bank5, 0.141788748`,dsp_bank5, 23.11883`,!dspsq_bank5,0)
   r_bragg  0.553530397
   scale scal_bank5  0.00181536952`
#endif
'}}}
 
'{{{ information specific to bank 6 refinement here
#ifdef USE_BANK6
TOF_XYE(filename_bank6, 1.9) start_end_bank6
'difc fixed from gem56239_si_01.inp
TOF_x_axis_calibration(t0_bank6,-5.20164`, !difc_bank6, 9064.84638, difa_bank6, -6.15428`)
local !bank_two_theta 154.4
r_wp  1.92793705 'bank 6   
bkg @  0.103433814` -0.0511219849`  0.0244115143` -0.0128670778`  0.00333426355` -0.00238125312`  0.000481537121` -0.00110493324`  0.000613186873` -0.00110653484`  0.00053896564` -0.000416954175`  0.000152838252`  0.000102746351` -0.000741666897`  0.000590981093` -0.000143538118`  9.54236483e-005`
local mu  0.03973` min -10
local !fixb  0.00000
 
str
	tof_sample_peakshape(lor_bank6, 0.130638768`,dsp_bank6, 16.91269`,!dspsq_bank6,0)
   r_bragg  0.626203414
   scale scal_bank6  0.00263375753`
#endif
'}}}
 
'------------------------------------------------------------
 
'{{{ overall structural information here
 
'------------------------------------------------------------
'Put overall structural and peak shape information here
'Put the overall peak shape here so it can be refined for all banks in calibration then fixed for all banks
'In a normal refinement you probably wouldn't play with anything in wifd_mic2 lines
'------------------------------------------------------------
for xdds {
weighting = 1 / SigmaYobs^2;
	x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
	TOF_LAM(0.001) 
	scale_pks = D_spacing^4;
 
#define peak1
'#define peak2
'#define peak3
 
#ifdef peak1
'	wifd_mic_new(two_theta, =bank_two_theta;, !tspow, 3.34670, !tauf_0, 1.13998, !tauf_1, 1.07527, !taus_0, 0.02876, !taus_1, 0.01314, !t_eff, 234.52357, !hhh, 0.02063, !double_pulse, 0.07775)		  
	wifd_mic_new(two_theta, =bank_two_theta;, !tspow, 2.75914,!tauf_0, 1.38544, !tauf_1, 1.05054, !taus_0, 0.02609, !taus_1, 0.01029, !t_eff, 233.59810, !hhh, 0.00257, !double_pulse, 0.01015)		  
#endif
#ifdef peak2
	wifd_mic_new_anneal(two_theta, =bank_two_theta;, tspow, 2.75945,tauf_0, 1.38514, tauf_1, 1.05082, taus_0, 0.02611, taus_1, 0.01036, t_eff, 233.40703, hhh, 0.00257, double_pulse, 0.01014)		  
#endif
#ifdef peak3
' gsas type peak shape tested on bank 5 data - wasn't any better
   push_peak
   TOF_Exponential(a0_1, 1073.47509 val_on_continue = Rand(00,1000);, a1_1,-298.02130 val_on_continue = Rand(-100,100);, 1, difc_bank5, +)
   bring_2nd_peak_to_top   
   TOF_Exponential(a0_2, 26.53128 val_on_continue = Rand(00,1000);, a1_2, 16.80929 val_on_continue = Rand(-100,100);, 4, difc_bank5, +)
   scale_top_peak scal_top  0.101186795 min 0.0 max 200 'val_on_continue = Rand(0.1,4);
   add_pop_1st_2nd_peak
#endif
 
   scale_pks = Exp(-mu*2 D_spacing Sin(0.00872664626 two_theta));   'absorption correction local to each bank       
   scale_pks = (Exp(-2*fixb/(2 D_spacing)^2)); 'fixb correction local to each bank
 
for strs 1 to 1 {
   space_group "Ia-3"
   phase_name Y2O3_Maslen
	Cubic( lpa   10.606429`)
 
'ideal val2 coordinates are from synchrotron single crystal
	macro A1(param,val,val2) {x  param   val min = val2 - .05; max = val2 + .05;}
	macro A2(param,val,val2) {y  param   val min = val2 - .05; max = val2 + .05;}
	macro A3(param,val,val2) {z  param   val min = val2 - .05; max = val2 + .05;}     
	site  Y1   A1(  xy1  ,  0.96748`,  0.96749) A2( !yy1  ,  0.00000 ,  0.00000) A3( !zy1  ,  0.25000,  0.25000) occ   Y 1 ADPs { y1u11  0.00427` y1u22  0.00402` y1u33  0.00415` 0 0 y1u23 -0.00032` }
	site  Y2   A1( !xy2  ,  0.25000 ,  0.25000) A2( !yy2  ,  0.25000 ,  0.25000) A3( !zy2  ,  0.25000,  0.25000) occ   Y 1 ADPs { y2u11  0.00411` = Get(u11); = Get(u11); y2u12  0.00041` = Get(u12); = Get(u12); }
	site  O1   A1(  xo1  ,  0.39077`,  0.39070) A2(  yo1  ,  0.15202`,  0.15180) A3(  zo1  ,  0.38016`, 0.38010) occ   O 1 ADPs { o1u11  0.00527` o2u22  0.00524` o2u33  0.00387` o2u12 -0.00001` o2u13 -0.00089` o2u23 -0.00062` }
 
}
}
'}}}

POLARIS

'-----------------------------------------------------------------
'POL Si calibration July 2014 
'-----------------------------------------------------------------
 
'{{{ r-factors and control information
r_exp 		0.511919295
r_exp_dash 	1.50151957
r_wp 			2.70677154
r_wp_dash 	7.93927968
r_p 			2.06100226
r_p_dash 	8.59375227
gof 			5.28749662
weighted_Durbin_Watson  1.29578945
iters 1000
continue_after_convergence
'randomize_on_errors
'}}}
 
'{{{ select banks to use here and enter filenames
'use these lines to set stemfilename and information for in gui mode
'this stemfilename will allow multitopas_files to run multibank multitemperature runs
#ifdef !GUI_LINES 
macro filename {pol69971}  
macro information {prm !te 2 prm !time 0  } 
#endif
 
#define USE_BANK1  macro filename_bank1 {filename##_b1_tof.dat}  macro start_end_bank1 {start_X 750  finish_X 20000}
#define USE_BANK2  macro filename_bank2 {filename##_b2_tof.dat}  macro start_end_bank2 {start_X 1100 finish_X 20000}
#define USE_BANK3  macro filename_bank3 {filename##_b3_tof.dat}  macro start_end_bank3 {start_X 1100 finish_X 18000}
#define USE_BANK4  macro filename_bank4 {filename##_b4_tof.dat}  macro start_end_bank4 {start_X 1100 finish_X 20000}
#define USE_BANK5  macro filename_bank5 {filename##_b5_tof.dat}  macro start_end_bank5 {start_X 1100 finish_X 18000}
'}}}
 
'{{{ information specific to bank 1 refinement here
#ifdef USE_BANK1
TOF_XYE(filename_bank1, 1.9) start_end_bank1
TOF_x_axis_calibration(t0_bank1, 5.18759`,  difc_bank1, 733.60296`, difa_bank1,  1.82802`)
local !bank_two_theta 10.4
r_wp  9.70136993 'bank 1                        
bkg @  0.0839766313` -0.00116352281`  0.0203222693` -0.00200695551`  0.00843564957`  0.00203710295`
local mu -1.18842` min -10
local !fixb 0.0
 
str
tof_sample_peakshape(lor_bank1, 0.422407722`,dsp_bank1, 28.22893`,dspsq_bank1, 2.77643`)
   r_bragg  4.01201184
   scale scal_bank1  0.00523977652`
#endif
'}}}
 
'{{{ information specific to bank 2 refinement here
#ifdef USE_BANK2
TOF_XYE(filename_bank2, 1.9) start_end_bank2
TOF_x_axis_calibration(t0_bank2,-7.10891`, difc_bank2, 1797.49837`, difa_bank2,-0.27785`)
local !bank_two_theta 25.9875
r_wp  3.09725178 'bank 2   
bkg @  0.0714991704`  0.00313217165`  0.00476135079` -0.00285086573`  0.00122107001` -0.00169737735`
local mu -0.03446` min -10
local !fixb 0.0
 
str
tof_sample_peakshape(lor_bank2, 0.242629191`,dsp_bank2, 41.85512`,dspsq_bank2, 1.01309`)
   r_bragg  0.377256639
   scale scal_bank2  0.0266245254`
#endif
'}}}
 
'{{{ information specific to bank 3 refinement here
#ifdef USE_BANK3
TOF_XYE(filename_bank3, 1.9) start_end_bank3
TOF_x_axis_calibration(t0_bank3,-7.09034`, difc_bank3, 3393.49948`, difa_bank3, -2.06645`)
local !bank_two_theta 52.2461
r_wp  1.87962817 'bank 3   
bkg @  0.0742177408` -0.00396639586`  0.00896160946` -0.0042711189`  0.00309369814` -0.00115644649`  0.00209444963`  0.000568894794`  0.00061025279`  0.00065816394`  0.00124457582`  0.00140761642`
local mu -0.00960` min -10
local !fixb 0.0
 
str
tof_sample_peakshape(lor_bank3, 0.163244983`,dsp_bank3, 32.69676`,dspsq_bank3, 1.42360`)
   r_bragg  1.16889239
   scale scal_bank3  0.0492509927`
#endif
'}}}
 
'{{{ information specific to bank 4 refinement here
#ifdef USE_BANK4
TOF_XYE(filename_bank4, 1.9) start_end_bank4
TOF_x_axis_calibration(t0_bank4,-5.32412`, difc_bank4, 5409.42462`, difa_bank4,-3.84953`)
local !bank_two_theta 91.5081
r_wp  1.75398826 'bank 4   
bkg @  0.0772534661` -0.00867314893`  0.0119151891` -0.00498090205`  0.00292621944` -0.000398223299`  0.000567076202`  0.000528018082`  0.000707484073`  0.00140408136`  0.000925191546`  0.000769075834`
local mu  0.00051` min -10
local !fixb 0.0
 
str
tof_sample_peakshape(lor_bank4, 0.219125535`,dsp_bank4, 23.08598`,dspsq_bank4, 0.54012`)
   r_bragg  2.8173584
   scale scal_bank4  0.0745249848`
#endif
'}}}
 
'{{{ information specific to bank 5 refinement here
#ifdef USE_BANK5
TOF_XYE(filename_bank5, 1.9) start_end_bank5
TOF_x_axis_calibration(t0_bank5,-4.58054`, difc_bank5, 7402.03014`, difa_bank5, -5.65557`)
local !bank_two_theta 146.942
r_wp  1.60457057 'bank 5   
bkg @  0.0770298127` -0.0102430976`  0.0104326027` -0.0038427639`  0.000726139559`  0.000563566743` -0.000551167376`  0.000331583273`  0.000144642289`  0.000222236682`  2.34090854e-005`  8.22443766e-005`  0.000392863878`  0.000116620302`  0.000406783492`  0.000454106371`  0.000460762466`  2.26232831e-005`
local mu -0.04934` min -10
local !fixb  0.00000
 
str
tof_sample_peakshape(lor_bank5, 0.302038885`,dsp_bank5, 13.60682`,dspsq_bank5, 0.00000`)
   r_bragg  1.87755141
   scale scal_bank5  0.0960837917`
#endif
'}}}
 
'{{{ overall structural information here
 
'------------------------------------------------------------
'Put overall structural and peak shape information here
'Put the overall peak shape here so it can be refined for all banks in calibration then fixed for all banks
'In a normal refinement you probably wouldn't play with anything in wifd_mic2 lines
'------------------------------------------------------------
for xdds {
weighting = 1 / SigmaYobs^2;
	x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
	TOF_LAM(0.001) 
	scale_pks = D_spacing^4;
 
#define peak1
'#define peak2
'#define peak3
 
#ifdef peak1
'peak shape from 69972_y2o3_01 wrp 2.668%
	wifd_mic_new_anneal(two_theta, =bank_two_theta;, !tspow, 1.65068,!tauf_0, 3.15464, !tauf_1, 1.13337, !taus_0, 0.03940, !taus_1, 0.00169, !t_eff, 1766.65937, !hhh, 0.00101, !double_pulse, 0.06388)		  
#endif
#ifdef peak2
	wifd_mic_new_anneal(two_theta, =bank_two_theta;, tspow, 2.41865,tauf_0, 1.61358, tauf_1, 1.66938, taus_0, 0.05219, taus_1, 0.00866, t_eff, 21341812991.14837, hhh, 0.00100, double_pulse, 0.02519)		  
#endif
#ifdef peak3
' gsas type peak shape tested on bank 5 data - wasn't any better
   push_peak
   TOF_Exponential(a0_1, 36.21774 val_on_continue = Rand(00,1000);, a1_1, 45.08390 val_on_continue = Rand(-100,100);, 1, difc_bank5, +)
   bring_2nd_peak_to_top   
   TOF_Exponential(a0_2, 137.66213 val_on_continue = Rand(00,1000);, a1_2,-18.18848 val_on_continue = Rand(-100,100);, 4, difc_bank5, +)
   scale_top_peak scal_top  0.00124047908 min 0.0 max 200 'val_on_continue = Rand(0.1,4);
   add_pop_1st_2nd_peak
#endif
 
   scale_pks = Exp(-mu*2 D_spacing Sin(0.00872664626 bank_two_theta));   'absorption correction local to each bank       
   scale_pks = (Exp(-2*fixb/(2 D_spacing)^2)); 'fixb correction local to each bank
 
for strs 1 to 1 {
      space_group Fd3m                    
      phase_name Si_NBS
      Cubic( !lpa_Si  5.431195)
      site Si x  0.00  y 0.00  z 0.00 occ Si 1 beq   bsi  0.37120`
 
}
}
'}}}

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