Differences

This shows you the differences between two versions of the page.

@@ Line 1: / Line 1: @@
+====== 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!
+In the GEM section you'll find two different files which perform (essentially) equivalent fits.  The second one gathers all the instrument-specific things together at the end of the file.  By using flags for different phases it's also easier to control having different phases in different banks.  This can be useful when fitting neutron + X-ray data where you might need a V phase for the neutron data but not for X-ray.  This format also makes it easy to build a single INP file that e.g. calibrate simultaneously against Y2O3 and Si data.
+===== HRPD =====
+<code topas>
+'-----------------------------------------------------------------
+'Template to create Input File for HRPD/ISIS multibank tof refinement
+'1. Save this file as "filename.inp"
+'2. Update instrumetnal constants in each bank (though values will be close already)
+'3. Update instrumental peak shape parameters in wifd_pkshape (though values will be close already)
+'4. Change the CeO2 structure at the end of the file to your structure
+'Don't worry about the '{{{ and '}}} symbols in the file.  They allow you to use "Folding/Collapse Folds"
+'This is a convenient way of viewing complex files in jedit - have a play!
+'Developed from HRP64473 CeO2 standard recorded March 2016
+'John Evans
+'-----------------------------------------------------------------
+'{{{ r-factors and control information
+r_exp 		0.900894234
+r_exp_dash 	1.52031604
+r_wp 			4.19280506
+r_wp_dash 	7.07562394
+r_p 			4.1797566
+r_p_dash 	10.996074
+gof 			4.65404806
+weighted_Durbin_Watson  1.29301128
+iters 1000000000
+'do_errors
+'continue_after_convergence
+'}}}
+'{{{ select banks to use here and enter filenames and tof ranges to fit
+'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 {hrp64473}
+macro information {prm !te 2 prm !time 0  }
+#endif
+#define USE_HRPD_BS macro filename_bank1 {filename##_b1_tof.dat}  macro start_end_bank1 {start_X 12000  finish_X 125000}
+#define USE_HRPD_90 macro filename_bank2 {filename##_b2_tof.dat}  macro start_end_bank2 {start_X 11500 finish_X 125000}
+#define USE_HRPD_30 macro filename_bank3 {filename##_b3_tof.dat}  macro start_end_bank3 {start_X 13300 finish_X 100000}
+'}}}
+'-----------------------------------------------------------------
+'{{{ information specific to bank 1 bs 168.567 deg refinement here
+'You might want to change instrument calibration
+#ifdef USE_HRPD_BS
+	TOF_XYE(filename_bank1, 10) start_end_bank1
+		'calibration values should come from a Si standard you might want to refine to_bs and difa_bs
+		TOF_x_axis_calibration(!t0_bs, -2.69633, !difc_bs, 48281.70876, !difa_bs, -7.11699)
+		local !bank_two_theta 168.567
+		r_wp  4.15346828
+		bkg @  0.45496336`  0.0152548781`  0.0394051043` -0.048312871` -0.00293636592` -0.0165978082` -0.0257365654` -0.0126103624` -0.00715708576` -0.00772469188` -0.00759987084` -0.00401261224`
+		local !mu   0.00000
+		local !fixb 0.00000
+	str
+		r_bragg  7.78536681
+		scale scal_bs  2.25250609`
+		tof_sample_peakshape(!lor_bs, 0.190724033,!dsp_bs, 35.54114,!dspsq_bs, 0.00029)
+#endif
+'}}}
+'{{{ information specific to bank 2 90 deg refinement here
+#ifdef USE_HRPD_90
+	TOF_XYE(filename_bank2, 10) start_end_bank2
+		'all calibration constants could be refined if you trust difc on BS bank
+	   TOF_x_axis_calibration(!t0_90, -8.6875, !difc_90, 34862.4511, !difa_90, -10.47717)
+		local !bank_two_theta 90.2481
+		r_wp  4.17986033
+	   bkg @  0.359582611` -0.041909519`  0.0331121168` -0.0373546722`  0.0144064496` -0.00382345778`  0.00304444576` -0.00265728636` -0.00138170554` -0.00112394508`  0.00116378366` -0.00190092649`
+		local !mu    0.0000
+	   local !fixb  0.0000
+	str
+		r_bragg  2.93368804
+		scale scal_90  1.66478178`
+		tof_sample_peakshape(!lor_90, 0.0341852952,!dsp_90, 155.01731,!dspsq_90, 4.86725)
+#endif
+'}}}
+'{{{ information specific to bank 3 29.9039 deg refinement here
+#ifdef USE_HRPD_30
+	TOF_XYE(filename_bank3, 10) start_end_bank3
+   TOF_x_axis_calibration(!t0_30,-28.63431, !difc_30, 12820.3511, !difa_30,  0.09561)
+	local !bank_two_theta 29.9039
+	r_wp  5.87063188
+   bkg @  0.284539356`  0.0129274233`  0.0290223565` -0.0152795111`  0.0166152359` -0.0071559248`  0.00994277663` -0.00954234006`  0.0100840968` -0.00527172413`  0.00491156922`  0.000459978629`
+	local !mu    0.0000
+   local !fixb  0.0000
+	str
+		r_bragg  3.59385664
+		scale scal_30  0.520155313`
+		tof_sample_peakshape(!lor_30, 7.62374695e-19, !dsp_30, 166.04848,!dspsq_30, 19.50163)
+#endif
+'}}}
+'-----------------------------------------------------------------
+'{{{ Overall and structural information here
+'First section has information for each bank of refinment (for xdds)
+'Second section contains structural information; use parameter names not @ symbols
+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;
+   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
+	wifd_pkshape(two_theta, =bank_two_theta;, !aprm, 1.93637, !tauf_2, 0.15262, !tauf_1, 0.85833, !tauf_0, 1.05944, !taus_0, 29.95983, !taus_1, 1.11856, !t_eff, 189.72881, !hhh, 0.35525, !hhh_0, 0.00100)
+	for strs 1 to 1 {
+	      space_group Fm-3m
+	      phase_name CeO2
+	      Cubic( lpa_CeO2  5.412231`)
+	      site Ce1 x  0.00  y 0.00  z 0.00 occ Ce 1 beq   bce   0.18599`
+	      site  O1 x  0.25  y 0.25  z 0.25 occ  O 1 beq   box   0.35302`
+	}
+}
+'}}}
+'-----------------------------------------------------------------
+</code>
+===== GEM =====
+The second inp file (below) might be more useful than the first.  It's easier to control/edit.
+<code topas>
+'-----------------------------------------------------------------
+'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` }
+}
+}
+'}}}
+</code>
+===== GEM-2 =====
+More compact/flexible version of the same file (John recommends this format):
+<code topas>
+'-----------------------------------------------------------------
+'GEM Y2O3 standard data May 2016 gem79413
+'2022 updated to syntax that moves all calibration constants together
+'and allows easier control of different phases in different banks
+'Rwp 2.26% (2.30% earlier when dsp2 not refined)
+'histograms: 3 difn (difc fixed bank 6), 6 back for 1&2 12 for 3&4 18 for 5 & 6 (72 tot), 1 mu, 3 pkshape, 1 scale (17+72+6+18+6) = 119
+'inst peak shape up to: 8 = 8
+'phase: 1 cell, 4 coords, 12 uijs = 17
+'-----------------------------------------------------------------
+'{{{ Control information, iters, R-factors
+r_exp 		1.29426809
+r_exp_dash 	2.05839001
+r_wp 			2.22600043
+r_wp_dash 	3.54020709
+r_p 			1.85514781
+r_p_dash 	3.64339442
+gof 			1.71989131
+weighted_Durbin_Watson  2.94671054
+iters 1000000000
+continue_after_convergence
+'randomize_on_errors
+'}}}
+'{{{ Set Filename(s),data directories, tof ranges, phases to fit, etc
+macro data_directory { }   'needs a \ at the end
+macro filename_stem  { GEM79414 }
+#define fit_BANK1  macro filename_bank1 {data_directory##filename_stem##_b1_tof.dat}  macro fit_information_bank1 {start_X 750  finish_X 20000 local !bank1 1 local !y2o3 1}
+#define fit_BANK2  macro filename_bank2 {data_directory##filename_stem##_b2_tof.dat}  macro fit_information_bank2 {start_X 1200 finish_X 20000 local !bank2 1 local !y2o3 1}
+#define fit_BANK3  macro filename_bank3 {data_directory##filename_stem##_b3_tof.dat}  macro fit_information_bank3 {start_X 1000 finish_X 18000 local !bank3 1 local !y2o3 1}
+#define fit_BANK4  macro filename_bank4 {data_directory##filename_stem##_b4_tof.dat}  macro fit_information_bank4 {start_X 2000 finish_X 20000 local !bank4 1 local !y2o3 1}
+#define fit_BANK5  macro filename_bank5 {data_directory##filename_stem##_b5_tof.dat}  macro fit_information_bank5 {start_X 2000 finish_X 18000 local !bank5 1 local !y2o3 1}
+#define fit_BANK6  macro filename_bank6 {data_directory##filename_stem##_b6_tof.dat}  macro fit_information_bank6 {start_X 2500 finish_X 16800 local !bank6 1 local !y2o3 1}
+'}}}
+'{{{ bank1 information here
+#ifdef fit_BANK1
+TOF_XYE(filename_bank1, 2)
+	r_wp  5.64628089 r_exp  3.93940898 r_p  4.54085303 r_wp_dash  11.8874349 r_p_dash  12.487383 r_exp_dash  8.29386083 weighted_Durbin_Watson  0.574319642 gof  1.43328122
+	fit_information_bank1
+	bkg @  0.0785410536` -0.00438385457`  0.00882657982` -0.00478344257`  0.000631565955` -0.00161294727`
+	local mu -0.458317197` min -10
+	local !fixb  0.00000
+	if Prm_There(y2o3) {
+		str
+			phase_name "Y2O3 bank1"
+			r_bragg  2.52425298
+			scale scal_bank1  0.000161880248`
+			TOF_PV2(dsp_bank1 , 3661.70322`, dsp2_bank1, 115.067487`, lor_bank1 , 0.304297435`, difc_bank1)
+	}
+#endif
+'}}}
+'{{{ bank2 information here
+#ifdef fit_BANK2
+TOF_XYE(filename_bank2, 2)
+	r_wp  3.65337408 r_exp  2.93740755 r_p  2.80444311 r_wp_dash  6.09685693 r_p_dash  5.39669841 r_exp_dash  4.90203116 weighted_Durbin_Watson  0.5518836 gof  1.24374096
+	fit_information_bank2
+	bkg @  0.065647353` -0.00541575469`  0.00462966053` -0.00381773349`  0.00100125544` -0.00183800875`
+	local mu -0.00663025931` min -10
+	local !fixb  0.00000
+	if Prm_There(y2o3) {
+	str
+		phase_name "Y2O3 bank2"
+		r_bragg  1.43202835
+		scale scal_bank2  0.000410387268`
+		TOF_PV2(dsp_bank2 , 2748.71673`, dsp2_bank2, 2.63632032`, lor_bank2 , 0.137890449`, difc_bank2)
+	}
+#endif
+'}}}
+'{{{ bank3 information here
+#ifdef fit_BANK3
+TOF_XYE(filename_bank3, 2)
+	r_wp  2.40639448 r_exp  1.76285118 r_p  1.70097628 r_wp_dash  3.70454511 r_p_dash  3.0889224 r_exp_dash  2.71383672 weighted_Durbin_Watson  0.301315555 gof  1.36505822
+	fit_information_bank3
+	bkg @  0.06353025` -0.0171953827`  0.0152334212` -0.0103435546`  0.00644593866` -0.00448051196`  0.00272204406` -0.0024830938`  0.00106520383` -0.0013113151`  0.000625871376` -0.00129655534`
+	local mu  0.00674296635` min -10
+	local !fixb  0.00000
+	if Prm_There(y2o3) {
+		str
+			phase_name "Y2O3 bank3"
+			r_bragg  0.754783575
+			scale scal_bank3  0.000666582767`
+			TOF_PV2(dsp_bank3 , 1564.83409`, dsp2_bank3, 12.7030156`, lor_bank3 , 0.154265181`, difc_bank3)
+	}
+#endif
+'}}}
+'{{{ bank4 information here
+#ifdef fit_BANK4
+TOF_XYE(filename_bank4, 2)
+	r_wp  2.29907974 r_exp  0.953648495 r_p  1.68086986 r_wp_dash  3.43357031 r_p_dash  2.94531693 r_exp_dash  1.42423036 weighted_Durbin_Watson  0.284871892 gof  2.41082511
+	fit_information_bank4
+	bkg @  0.0810146151` -0.0264086543`  0.0189772823` -0.0118439553`  0.00712340484` -0.00308755234`  0.000911917386`  2.60994083e-05`  0.000395257944` -7.1896204e-05` -0.000600131908`  0.000403708819`
+	local mu  0.0197444095` min -10
+	local !fixb  0.00000
+	if Prm_There(y2o3) {
+		str
+			phase_name "Y2O3 bank4"
+			r_bragg  0.644336158
+			scale scal_bank4  0.00143320822`
+			TOF_PV2(dsp_bank4 , 680.574734`, dsp2_bank4, 24.8133364`, lor_bank4 , 0.16341353`, difc_bank4)
+	}
+#endif
+'}}}
+'{{{ bank5 information here
+#ifdef fit_BANK5
+TOF_XYE(filename_bank5, 2)
+	r_wp  1.85434019 r_exp  0.955003801 r_p  1.38078066 r_wp_dash  3.03928168 r_p_dash  2.69429019 r_exp_dash  1.56526056 weighted_Durbin_Watson  0.389626862 gof  1.94170975
+	fit_information_bank5
+	bkg @  0.0942051848` -0.0396991788`  0.0264243692` -0.014702439`  0.00557483167` -0.00138626071`  0.000657998636`  0.00141167614` -0.0020588655`  0.000478580092` -0.000939573087`  5.05785052e-05` -0.000386513393` -0.000373218046`  0.000759282215` -0.00129189214`  0.00128215393` -0.00108165162`
+	local mu  0.0239025195` min -10
+	local !fixb  0.00000
+	if Prm_There(y2o3) {
+		str
+			phase_name "Y2O3 bank5"
+			r_bragg  0.469598696
+			scale scal_bank5  0.00203567283`
+			TOF_PV2(dsp_bank5 , 325.244411`, dsp2_bank5, 10.4171705`, lor_bank5 , 0.156297893`, difc_bank5)
+	}
+#endif
+'}}}
+'{{{ bank6 information here
+#ifdef fit_BANK6
+TOF_XYE(filename_bank6, 2)
+	r_wp  2.04785213 r_exp  1.55917621 r_p  1.60081059 r_wp_dash  3.7873096 r_p_dash  3.73681026 r_exp_dash  2.88354952 weighted_Durbin_Watson  0.844692986 gof  1.3134193
+	fit_information_bank6
+	bkg @  0.1086153` -0.0514619151`  0.0243073698` -0.0125147543`  0.00249856051` -0.00226539339` -8.0957152e-05` -0.000768730125`  0.000492362538` -0.000636446621`  0.00026971351` -0.000356816579`  0.00012180617` -0.000301085202` -0.000547852171`  0.0001769342` -3.87098953e-05` -0.000205139262`
+	local mu  0.0456748014` min -10
+	local !fixb  0.00000
+	if Prm_There(y2o3) {
+		str
+			phase_name "Y2O3 bank6"
+			r_bragg  0.668209532
+			scale scal_bank6  0.0027564988`
+			TOF_PV2(dsp_bank6 , 177.853274`, dsp2_bank6, 2.10333188`, lor_bank6 , 0.151110748`, difc_bank6)
+	}
+#endif
+'}}}
+'{{{ overall xdd calibration and structural information here
+'Put overall calibration, moderator peak shape and structural information here
+'In a normal refinement you probably wouldn't play with anything in wifd_mic2 lines and would fix at least one difc
+'Information on which str phase to fit fed into each bank with an if Prm_There query
+for xdds {
+	neutron_data
+	TOF_LAM(0.001)
+	x_calculation_step = Yobs_dx_at(Xo);  convolution_step 4
+	weighting = 1 / SigmaYobs^2;
+	scale_pks = D_spacing^4;
+	macro FitFix {  !  } 'turn moderator parameters on by having { } or off by having { ! }
+	#define peak1
+	'#define peak2
+	'#define peak3
+	#ifdef peak1
+		'wifd_mic_new(two_theta, =bank_two_theta;, !tspow, 3.02194,!tauf_0, 1.24817, !tauf_1, 1.17300, !taus_0, 0.02823, !taus_1, 0.00825, !t_eff, 225.22881, !hhh, 0.00224, !double_pulse, 0.00871)
+		wifd_mic_new(two_theta, =bank_two_theta;, FitFix##tspow, 3.01483127,FitFix##tauf_0, 1.24153422, FitFix##tauf_1, 1.17058516, FitFix##taus_0, 0.0282699141, FitFix##taus_1, 0.00836049392, FitFix##t_eff, 234.702814, FitFix##hhh, 0.00216040987, FitFix##double_pulse, 0.00875311152)
+	#endif
+	#ifdef peak2
+		wifd_mic_new_anneal(two_theta, =bank_two_theta;, tspow, 3.00646809,tauf_0, 1.24561261, tauf_1, 1.16457663, taus_0, 0.0284089207, taus_1, 0.00856869202, t_eff, 230.833405, hhh, 0.00215348577, double_pulse, 0.0083357213)
+	#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
+	if Prm_There(bank1) { TOF_x_axis_calibration(t0_bank1,-13.0134533`, difc_bank1, 752.06954`, difa_bank1, -1.45726341`) }
+	if Prm_There(bank2) { TOF_x_axis_calibration(t0_bank2,-9.51803257`, difc_bank2, 1494.02379`, difa_bank2,-1.11725525`) }
+	if Prm_There(bank3) { TOF_x_axis_calibration(t0_bank3,-2.29525892`, difc_bank3, 2821.67067`, difa_bank3,  0.0457196191`) }
+	if Prm_There(bank4) { TOF_x_axis_calibration(t0_bank4,-3.18888186`, difc_bank4, 4835.46934`, difa_bank4,-0.862334481`) }
+	if Prm_There(bank5) { TOF_x_axis_calibration(t0_bank5,-4.7174033`, difc_bank5, 6648.9533`, difa_bank5, -3.07362525`) }
+	if Prm_There(bank6) { TOF_x_axis_calibration(t0_bank6,-5.75418198`, !difc_bank6, 9064.18467, difa_bank6, -6.76226609`) }
+	if Prm_There(bank1) { local !bank_two_theta   9.39 }
+	if Prm_There(bank2) { local !bank_two_theta  17.98 }
+	if Prm_There(bank3) { local !bank_two_theta  34.96 }
+	if Prm_There(bank4) { local !bank_two_theta  63.62 }
+	if Prm_There(bank5) { local !bank_two_theta  91.30 }
+	if Prm_There(bank6) { local !bank_two_theta 154.40 }
+   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
+   if Prm_There(y2o3) {
+		for strs 1 to 1 {
+			space_group "Ia-3"
+			phase_name Y2O3_Maslen
+			Cubic( lpa   10.609369`)
+		'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  0.00447` y1u22  0.00426` y1u33  0.00421` 0 0 y1u23 -0.00037` }
+			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  0.00444` = Get(u11); = Get(u11); y2u12  0.00056` = Get(u12); = Get(u12); }
+			site  O1   A1(  xo1  ,  0.39077`,  0.39070) A2(  yo1  ,  0.15200`,  0.15180) A3(  zo1  ,  0.38013`, 0.38010) occ   O 1 ADPs { o1u11  0.00538` o2u22  0.00538` o2u33  0.00408` o2u12 -0.00003` o2u13 -0.00082` o2u23 -0.00061` }
+		}
+	}
+}
+'}}}
+'{{{ TOF macros not in local.inc or topas.inc
+macro TOF_PV2(fwhm, fwhmv,dsq,dsqv, lor, lorv, & t1)
+   {
+      #m_argu fwhm
+      #m_argu dsq
+      If_Prm_Eqn_Rpt(fwhm, fwhmv, min .0001 max = 2 Val + 15 Yobs_dx_at(.5 (X1 + X2)); )
+      If_Prm_Eqn_Rpt(dsq, dsqv, min .0001  )
+      peak_type pv
+         pv_lor lor lorv
+         pv_fwhm = CeV(fwhm, fwhmv) Constant(t1 0.00001) D_spacing + CeV(dsq, dsqv) Constant(t1 0.00001) D_spacing^2 ;
+   }
+'}}}
+</code>
+===== POLARIS =====
+<code topas>
+'-----------------------------------------------------------------
+'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`
+}
+}
+'}}}
+</code>