time_of_flight_tof_isis_instrument_standard_files
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time_of_flight_tof_isis_instrument_standard_files [2020/06/19 09:44] – johnsoevans | time_of_flight_tof_isis_instrument_standard_files [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== Multibank Refinements at ISIS ====== | ||
+ | |||
+ | The files below are input files for fitting standard data sets from isis diffractometers. | ||
+ | |||
+ | 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. | ||
+ | |||
+ | ===== HRPD ===== | ||
+ | |||
+ | <code topas> | ||
+ | ' | ||
+ | ' | ||
+ | '1. Save this file as " | ||
+ | '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 | ||
+ | |||
+ | ' | ||
+ | 'This is a convenient way of viewing complex files in jedit - have a play! | ||
+ | ' | ||
+ | '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 | ||
+ | iters 1000000000 | ||
+ | ' | ||
+ | ' | ||
+ | ' | ||
+ | |||
+ | '{{{ 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 } | ||
+ | # | ||
+ | |||
+ | #define USE_HRPD_BS macro filename_bank1 {filename## | ||
+ | #define USE_HRPD_90 macro filename_bank2 {filename## | ||
+ | #define USE_HRPD_30 macro filename_bank3 {filename## | ||
+ | ' | ||
+ | |||
+ | ' | ||
+ | |||
+ | '{{{ 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, | ||
+ | ' | ||
+ | TOF_x_axis_calibration(!t0_bs, | ||
+ | local !bank_two_theta 168.567 | ||
+ | r_wp | ||
+ | bkg @ 0.45496336` | ||
+ | local !mu | ||
+ | local !fixb 0.00000 | ||
+ | |||
+ | str | ||
+ | r_bragg | ||
+ | scale scal_bs | ||
+ | tof_sample_peakshape(!lor_bs, | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | '{{{ information specific to bank 2 90 deg refinement here | ||
+ | #ifdef USE_HRPD_90 | ||
+ | TOF_XYE(filename_bank2, | ||
+ | 'all calibration constants could be refined if you trust difc on BS bank | ||
+ | | ||
+ | local !bank_two_theta 90.2481 | ||
+ | r_wp | ||
+ | bkg @ 0.359582611` -0.041909519` | ||
+ | local !mu 0.0000 | ||
+ | local !fixb 0.0000 | ||
+ | |||
+ | str | ||
+ | r_bragg | ||
+ | scale scal_90 | ||
+ | tof_sample_peakshape(!lor_90, | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | '{{{ information specific to bank 3 29.9039 deg refinement here | ||
+ | #ifdef USE_HRPD_30 | ||
+ | TOF_XYE(filename_bank3, | ||
+ | | ||
+ | local !bank_two_theta 29.9039 | ||
+ | r_wp 5.87063188 | ||
+ | bkg @ 0.284539356` | ||
+ | local !mu 0.0000 | ||
+ | local !fixb 0.0000 | ||
+ | |||
+ | str | ||
+ | r_bragg | ||
+ | scale scal_30 | ||
+ | tof_sample_peakshape(!lor_30, | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | ' | ||
+ | |||
+ | '{{{ Overall and structural information here | ||
+ | 'First section has information for each bank of refinment (for xdds) | ||
+ | ' | ||
+ | for xdds { | ||
+ | weighting = 1 / SigmaYobs^2; | ||
+ | x_calculation_step = Yobs_dx_at(Xo); | ||
+ | TOF_LAM(0.001) | ||
+ | scale_pks = D_spacing^4; | ||
+ | | ||
+ | | ||
+ | wifd_pkshape(two_theta, | ||
+ | |||
+ | for strs 1 to 1 { | ||
+ | space_group Fm-3m | ||
+ | phase_name CeO2 | ||
+ | Cubic( lpa_CeO2 | ||
+ | site Ce1 x 0.00 y 0.00 z 0.00 occ Ce 1 beq | ||
+ | site O1 x 0.25 y 0.25 z 0.25 occ O 1 beq | ||
+ | } | ||
+ | } | ||
+ | ' | ||
+ | |||
+ | ' | ||
+ | </ | ||
+ | |||
+ | ===== GEM ===== | ||
+ | The second inp file (below) might be more useful than the first. | ||
+ | <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: | ||
+ | ' | ||
+ | 'inst peak shape: 8 = 8 | ||
+ | ' | ||
+ | ' | ||
+ | ' | ||
+ | ' | ||
+ | |||
+ | '{{{ 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 | ||
+ | iters 1000000000 | ||
+ | continue_after_convergence | ||
+ | ' | ||
+ | '}}} | ||
+ | |||
+ | '{{{ select banks to use here and enter filenames | ||
+ | #define USE_BANK1 | ||
+ | #define USE_BANK2 | ||
+ | #define USE_BANK3 | ||
+ | #define USE_BANK4 | ||
+ | #define USE_BANK5 | ||
+ | #define USE_BANK6 | ||
+ | '}}} | ||
+ | |||
+ | ' | ||
+ | |||
+ | '{{{ information specific to bank 1 refinement here | ||
+ | #ifdef USE_BANK1 | ||
+ | TOF_XYE(filename_bank1, | ||
+ | TOF_x_axis_calibration(t0_bank1, | ||
+ | local !bank_two_theta 9.39 | ||
+ | r_wp 4.75677021 'bank 1 | ||
+ | bkg @ 0.0761740348` -0.00460132614` | ||
+ | local mu -0.33897` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank1, | ||
+ | | ||
+ | scale scal_bank1 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 2 refinement here | ||
+ | #ifdef USE_BANK2 | ||
+ | TOF_XYE(filename_bank2, | ||
+ | TOF_x_axis_calibration(t0_bank2, | ||
+ | local !bank_two_theta 17.98 | ||
+ | r_wp 4.17065855 'bank 2 | ||
+ | bkg @ 0.0610421372` -0.00323035088` | ||
+ | local mu 0.01858` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank2, | ||
+ | | ||
+ | scale scal_bank2 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 3 refinement here | ||
+ | #ifdef USE_BANK3 | ||
+ | TOF_XYE(filename_bank3, | ||
+ | TOF_x_axis_calibration(t0_bank3, | ||
+ | local !bank_two_theta 34.96 | ||
+ | r_wp 2.65549151 'bank 3 | ||
+ | bkg @ 0.0706370147` -0.0206317387` | ||
+ | local mu 0.01839` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank3, | ||
+ | | ||
+ | scale scal_bank3 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 4 refinement here | ||
+ | #ifdef USE_BANK4 | ||
+ | TOF_XYE(filename_bank4, | ||
+ | TOF_x_axis_calibration(t0_bank4, | ||
+ | local !bank_two_theta 63.62 | ||
+ | r_wp 2.41746873 'bank 4 | ||
+ | bkg @ 0.0733640902` -0.0232049622` | ||
+ | local mu 0.02680` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank4, | ||
+ | | ||
+ | scale scal_bank4 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 5 refinement here | ||
+ | #ifdef USE_BANK5 | ||
+ | TOF_XYE(filename_bank5, | ||
+ | TOF_x_axis_calibration(t0_bank5, | ||
+ | local !bank_two_theta 91.3 | ||
+ | r_wp 1.95283195 'bank 5 | ||
+ | bkg @ 0.0842611798` -0.0364364876` | ||
+ | local mu 0.02167` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank5, | ||
+ | | ||
+ | scale scal_bank5 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 6 refinement here | ||
+ | #ifdef USE_BANK6 | ||
+ | TOF_XYE(filename_bank6, | ||
+ | 'difc fixed from gem56239_si_01.inp | ||
+ | TOF_x_axis_calibration(t0_bank6, | ||
+ | local !bank_two_theta 154.4 | ||
+ | r_wp 1.92793705 'bank 6 | ||
+ | bkg @ 0.103433814` -0.0511219849` | ||
+ | local mu 0.03973` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank6, | ||
+ | | ||
+ | scale scal_bank6 | ||
+ | #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' | ||
+ | ' | ||
+ | for xdds { | ||
+ | weighting = 1 / SigmaYobs^2; | ||
+ | x_calculation_step = Yobs_dx_at(Xo); | ||
+ | TOF_LAM(0.001) | ||
+ | scale_pks = D_spacing^4; | ||
+ | |||
+ | #define peak1 | ||
+ | '# | ||
+ | '# | ||
+ | |||
+ | #ifdef peak1 | ||
+ | ' | ||
+ | wifd_mic_new(two_theta, | ||
+ | #endif | ||
+ | #ifdef peak2 | ||
+ | wifd_mic_new_anneal(two_theta, | ||
+ | #endif | ||
+ | #ifdef peak3 | ||
+ | ' gsas type peak shape tested on bank 5 data - wasn't any better | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | #endif | ||
+ | |||
+ | | ||
+ | | ||
+ | |||
+ | for strs 1 to 1 { | ||
+ | | ||
+ | | ||
+ | Cubic( lpa | ||
+ | |||
+ | 'ideal val2 coordinates are from synchrotron single crystal | ||
+ | macro A1(param, | ||
+ | macro A2(param, | ||
+ | macro A3(param, | ||
+ | site Y1 | ||
+ | site Y2 A1( !xy2 , 0.25000 , 0.25000) A2( !yy2 , 0.25000 , 0.25000) A3( !zy2 , 0.25000, | ||
+ | site O1 | ||
+ | |||
+ | } | ||
+ | } | ||
+ | '}}} | ||
+ | </ | ||
+ | |||
+ | ===== GEM-2 ===== | ||
+ | More compact/ | ||
+ | <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) | ||
+ | ' | ||
+ | 'inst peak shape up to: 8 = 8 | ||
+ | ' | ||
+ | ' | ||
+ | |||
+ | '{{{ Control information, | ||
+ | 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 | ||
+ | iters 1000000000 | ||
+ | continue_after_convergence | ||
+ | ' | ||
+ | ' | ||
+ | |||
+ | '{{{ Set Filename(s), | ||
+ | macro data_directory { } ' | ||
+ | macro filename_stem | ||
+ | |||
+ | #define fit_BANK1 | ||
+ | #define fit_BANK2 | ||
+ | #define fit_BANK3 | ||
+ | #define fit_BANK4 | ||
+ | #define fit_BANK5 | ||
+ | #define fit_BANK6 | ||
+ | ' | ||
+ | |||
+ | '{{{ bank1 information here | ||
+ | #ifdef fit_BANK1 | ||
+ | TOF_XYE(filename_bank1, | ||
+ | r_wp 5.64628089 r_exp 3.93940898 r_p 4.54085303 r_wp_dash | ||
+ | fit_information_bank1 | ||
+ | bkg @ 0.0785410536` -0.00438385457` | ||
+ | local mu -0.458317197` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | if Prm_There(y2o3) { | ||
+ | str | ||
+ | phase_name "Y2O3 bank1" | ||
+ | r_bragg | ||
+ | scale scal_bank1 | ||
+ | TOF_PV2(dsp_bank1 , 3661.70322`, | ||
+ | } | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | '{{{ bank2 information here | ||
+ | #ifdef fit_BANK2 | ||
+ | TOF_XYE(filename_bank2, | ||
+ | r_wp 3.65337408 r_exp 2.93740755 r_p 2.80444311 r_wp_dash | ||
+ | fit_information_bank2 | ||
+ | bkg @ 0.065647353` -0.00541575469` | ||
+ | local mu -0.00663025931` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | if Prm_There(y2o3) { | ||
+ | str | ||
+ | phase_name "Y2O3 bank2" | ||
+ | r_bragg | ||
+ | scale scal_bank2 | ||
+ | TOF_PV2(dsp_bank2 , 2748.71673`, | ||
+ | } | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | '{{{ bank3 information here | ||
+ | #ifdef fit_BANK3 | ||
+ | TOF_XYE(filename_bank3, | ||
+ | r_wp 2.40639448 r_exp 1.76285118 r_p 1.70097628 r_wp_dash | ||
+ | fit_information_bank3 | ||
+ | bkg @ 0.06353025` -0.0171953827` | ||
+ | local mu 0.00674296635` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | if Prm_There(y2o3) { | ||
+ | str | ||
+ | phase_name "Y2O3 bank3" | ||
+ | r_bragg | ||
+ | scale scal_bank3 | ||
+ | TOF_PV2(dsp_bank3 , 1564.83409`, | ||
+ | } | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | '{{{ bank4 information here | ||
+ | #ifdef fit_BANK4 | ||
+ | TOF_XYE(filename_bank4, | ||
+ | r_wp 2.29907974 r_exp 0.953648495 r_p 1.68086986 r_wp_dash | ||
+ | fit_information_bank4 | ||
+ | bkg @ 0.0810146151` -0.0264086543` | ||
+ | local mu 0.0197444095` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | if Prm_There(y2o3) { | ||
+ | str | ||
+ | phase_name "Y2O3 bank4" | ||
+ | r_bragg | ||
+ | scale scal_bank4 | ||
+ | TOF_PV2(dsp_bank4 , 680.574734`, | ||
+ | } | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | '{{{ bank5 information here | ||
+ | #ifdef fit_BANK5 | ||
+ | TOF_XYE(filename_bank5, | ||
+ | r_wp 1.85434019 r_exp 0.955003801 r_p 1.38078066 r_wp_dash | ||
+ | fit_information_bank5 | ||
+ | bkg @ 0.0942051848` -0.0396991788` | ||
+ | local mu 0.0239025195` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | if Prm_There(y2o3) { | ||
+ | str | ||
+ | phase_name "Y2O3 bank5" | ||
+ | r_bragg | ||
+ | scale scal_bank5 | ||
+ | TOF_PV2(dsp_bank5 , 325.244411`, | ||
+ | } | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | '{{{ bank6 information here | ||
+ | #ifdef fit_BANK6 | ||
+ | TOF_XYE(filename_bank6, | ||
+ | r_wp 2.04785213 r_exp 1.55917621 r_p 1.60081059 r_wp_dash | ||
+ | fit_information_bank6 | ||
+ | bkg @ 0.1086153` -0.0514619151` | ||
+ | local mu 0.0456748014` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | if Prm_There(y2o3) { | ||
+ | str | ||
+ | phase_name "Y2O3 bank6" | ||
+ | r_bragg | ||
+ | scale scal_bank6 | ||
+ | TOF_PV2(dsp_bank6 , 177.853274`, | ||
+ | } | ||
+ | # | ||
+ | ' | ||
+ | |||
+ | '{{{ overall xdd calibration and structural information here | ||
+ | 'Put overall calibration, | ||
+ | 'In a normal refinement you probably wouldn' | ||
+ | ' | ||
+ | for xdds { | ||
+ | neutron_data | ||
+ | TOF_LAM(0.001) | ||
+ | x_calculation_step = Yobs_dx_at(Xo); | ||
+ | weighting = 1 / SigmaYobs^2; | ||
+ | scale_pks = D_spacing^4; | ||
+ | |||
+ | macro FitFix { ! } 'turn moderator parameters on by having { } or off by having { ! } | ||
+ | #define peak1 | ||
+ | '# | ||
+ | '# | ||
+ | #ifdef peak1 | ||
+ | ' | ||
+ | wifd_mic_new(two_theta, | ||
+ | # | ||
+ | #ifdef peak2 | ||
+ | wifd_mic_new_anneal(two_theta, | ||
+ | # | ||
+ | #ifdef peak3 | ||
+ | ' gsas type peak shape tested on bank 5 data - wasn't any better | ||
+ | push_peak | ||
+ | TOF_Exponential(a0_1, | ||
+ | bring_2nd_peak_to_top | ||
+ | TOF_Exponential(a0_2, | ||
+ | scale_top_peak scal_top | ||
+ | add_pop_1st_2nd_peak | ||
+ | # | ||
+ | if Prm_There(bank1) { TOF_x_axis_calibration(t0_bank1, | ||
+ | if Prm_There(bank2) { TOF_x_axis_calibration(t0_bank2, | ||
+ | if Prm_There(bank3) { TOF_x_axis_calibration(t0_bank3, | ||
+ | if Prm_There(bank4) { TOF_x_axis_calibration(t0_bank4, | ||
+ | if Prm_There(bank5) { TOF_x_axis_calibration(t0_bank5, | ||
+ | if Prm_There(bank6) { TOF_x_axis_calibration(t0_bank6, | ||
+ | if Prm_There(bank1) { local !bank_two_theta | ||
+ | if Prm_There(bank2) { local !bank_two_theta | ||
+ | if Prm_There(bank3) { local !bank_two_theta | ||
+ | if Prm_There(bank4) { local !bank_two_theta | ||
+ | if Prm_There(bank5) { local !bank_two_theta | ||
+ | if Prm_There(bank6) { local !bank_two_theta 154.40 } | ||
+ | |||
+ | | ||
+ | | ||
+ | if Prm_There(y2o3) { | ||
+ | for strs 1 to 1 { | ||
+ | space_group " | ||
+ | phase_name Y2O3_Maslen | ||
+ | Cubic( lpa | ||
+ | |||
+ | ' | ||
+ | macro A1(param, | ||
+ | macro A2(param, | ||
+ | macro A3(param, | ||
+ | site | ||
+ | site | ||
+ | site | ||
+ | } | ||
+ | } | ||
+ | } | ||
+ | ' | ||
+ | |||
+ | '{{{ TOF macros not in local.inc or topas.inc | ||
+ | macro TOF_PV2(fwhm, | ||
+ | | ||
+ | #m_argu fwhm | ||
+ | #m_argu dsq | ||
+ | If_Prm_Eqn_Rpt(fwhm, | ||
+ | If_Prm_Eqn_Rpt(dsq, | ||
+ | peak_type pv | ||
+ | | ||
+ | | ||
+ | } | ||
+ | '}}} | ||
+ | </ | ||
+ | |||
+ | |||
+ | ===== 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 | ||
+ | iters 1000 | ||
+ | continue_after_convergence | ||
+ | ' | ||
+ | '}}} | ||
+ | |||
+ | '{{{ 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 | ||
+ | #define USE_BANK2 | ||
+ | #define USE_BANK3 | ||
+ | #define USE_BANK4 | ||
+ | #define USE_BANK5 | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 1 refinement here | ||
+ | #ifdef USE_BANK1 | ||
+ | TOF_XYE(filename_bank1, | ||
+ | TOF_x_axis_calibration(t0_bank1, | ||
+ | local !bank_two_theta 10.4 | ||
+ | r_wp 9.70136993 'bank 1 | ||
+ | bkg @ 0.0839766313` -0.00116352281` | ||
+ | local mu -1.18842` min -10 | ||
+ | local !fixb 0.0 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank1, | ||
+ | | ||
+ | scale scal_bank1 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 2 refinement here | ||
+ | #ifdef USE_BANK2 | ||
+ | TOF_XYE(filename_bank2, | ||
+ | TOF_x_axis_calibration(t0_bank2, | ||
+ | local !bank_two_theta 25.9875 | ||
+ | r_wp 3.09725178 'bank 2 | ||
+ | bkg @ 0.0714991704` | ||
+ | local mu -0.03446` min -10 | ||
+ | local !fixb 0.0 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank2, | ||
+ | | ||
+ | scale scal_bank2 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 3 refinement here | ||
+ | #ifdef USE_BANK3 | ||
+ | TOF_XYE(filename_bank3, | ||
+ | TOF_x_axis_calibration(t0_bank3, | ||
+ | local !bank_two_theta 52.2461 | ||
+ | r_wp 1.87962817 'bank 3 | ||
+ | bkg @ 0.0742177408` -0.00396639586` | ||
+ | local mu -0.00960` min -10 | ||
+ | local !fixb 0.0 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank3, | ||
+ | | ||
+ | scale scal_bank3 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 4 refinement here | ||
+ | #ifdef USE_BANK4 | ||
+ | TOF_XYE(filename_bank4, | ||
+ | TOF_x_axis_calibration(t0_bank4, | ||
+ | local !bank_two_theta 91.5081 | ||
+ | r_wp 1.75398826 'bank 4 | ||
+ | bkg @ 0.0772534661` -0.00867314893` | ||
+ | local mu 0.00051` min -10 | ||
+ | local !fixb 0.0 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank4, | ||
+ | | ||
+ | scale scal_bank4 | ||
+ | #endif | ||
+ | '}}} | ||
+ | |||
+ | '{{{ information specific to bank 5 refinement here | ||
+ | #ifdef USE_BANK5 | ||
+ | TOF_XYE(filename_bank5, | ||
+ | TOF_x_axis_calibration(t0_bank5, | ||
+ | local !bank_two_theta 146.942 | ||
+ | r_wp 1.60457057 'bank 5 | ||
+ | bkg @ 0.0770298127` -0.0102430976` | ||
+ | local mu -0.04934` min -10 | ||
+ | local !fixb 0.00000 | ||
+ | |||
+ | str | ||
+ | tof_sample_peakshape(lor_bank5, | ||
+ | | ||
+ | scale scal_bank5 | ||
+ | #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' | ||
+ | ' | ||
+ | for xdds { | ||
+ | weighting = 1 / SigmaYobs^2; | ||
+ | x_calculation_step = Yobs_dx_at(Xo); | ||
+ | TOF_LAM(0.001) | ||
+ | scale_pks = D_spacing^4; | ||
+ | |||
+ | #define peak1 | ||
+ | '# | ||
+ | '# | ||
+ | |||
+ | #ifdef peak1 | ||
+ | 'peak shape from 69972_y2o3_01 wrp 2.668% | ||
+ | wifd_mic_new_anneal(two_theta, | ||
+ | #endif | ||
+ | #ifdef peak2 | ||
+ | wifd_mic_new_anneal(two_theta, | ||
+ | #endif | ||
+ | #ifdef peak3 | ||
+ | ' gsas type peak shape tested on bank 5 data - wasn't any better | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | #endif | ||
+ | |||
+ | | ||
+ | | ||
+ | |||
+ | for strs 1 to 1 { | ||
+ | space_group Fd3m | ||
+ | phase_name Si_NBS | ||
+ | Cubic( !lpa_Si | ||
+ | site Si x 0.00 y 0.00 z 0.00 occ Si 1 beq | ||
+ | |||
+ | } | ||
+ | } | ||
+ | '}}} | ||
+ | </ |