'----------------------------------------------------------------- '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 or VS Code - have a play! 'Developed from HRP64473 CeO2 standard recorded March 2016 'John Evans '----------------------------------------------------------------- '{{{ r-factors and control information r_exp 18.8765824 r_exp_dash 34.9255994 r_wp 20.1307076 r_wp_dash 37.2459916 r_p 16.5320541 r_p_dash 36.1970062 gof 1.06643815 weighted_Durbin_Watson 1.87064316 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 {ZX002} 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, -12.9648685`, !difc_bs, 48250.0, difa_bs, -8.52739563`) local !bank_two_theta 168.567 r_wp 20.1307076 bkg @ 5.8690844` 0.5514066` -0.588279515` -0.0620735049` -0.388478917` 0.0495355876` -0.104497024` 0.00499337526` -0.0902653928` 0.0606796026` -0.00892326146` -0.0155907681` local !mu 0.0000 local !fixb 0.00000 exclude 99700 100700 str r_bragg 3.53723666 scale scal_bs 1.26347622` tof_sample_peakshape(lor_bs, 0.236498786`,dsp_bs, 48.9136737`,dspsq_bs, 0.577184999`) #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 4.17985348 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 2.9336813 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 5.87062928 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 3.59384138 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 P213 phase_name ZrW2O8 Cubic( lpa_ZrW2O8 9.179971`) site Zr1 x xzr1 0.00126` y =Get(x);:0.00126` z =Get(x);:0.00126` occ Zr+4 1.0 ADPs { @ 0.00335` = Get(u11); = Get(u11); @ 0.00069` = Get(u12); = Get(u12); } site W1 x xw1 0.34205` y =Get(x);:0.34205` z =Get(x);:0.34205` occ W+6 1.0 ADPs { @ 0.00414`_LIMIT_MIN_0 = Get(u11); = Get(u11); @ 0.00188` = Get(u12); = Get(u12); } site W2 x xw2 0.60001` y =Get(x);:0.60001` z =Get(x);:0.60001` occ W+6 1.0 ADPs { @ 0.00596`_LIMIT_MIN_0 = Get(u11); = Get(u11); @ -0.00188` = Get(u12); = Get(u12); } site O1 x xo1 0.20659` y yo1 0.43921` z zo1 0.44669` occ O-2 1.0 ADPs { @ 0.00091`_LIMIT_MIN_0 @ 0.01019` @ 0.00617`_LIMIT_MIN_0 @ 0.00348` @ -0.00504` @ 0.00065` } site O2 x xo2 0.78660` y yo2 0.56787` z zo2 0.55569` occ O-2 1.0 ADPs { @ 0.00613`_LIMIT_MIN_0 @ 0.00053`_LIMIT_MIN_0 @ 0.00986` @ 0.00111` @ 0.00502` @ -0.00085` } site O3 x xo3 0.49068` y =Get(x);:0.49068` z =Get(x);:0.49068` occ O-2 1.0 ADPs { @ 0.00696` = Get(u11); = Get(u11); @ 0.00069` = Get(u12); = Get(u12); } site O4 x xo4 0.23208` y =Get(x);:0.23208` z =Get(x);:0.23208` occ O-2 1.0 ADPs { @ 0.00374`_LIMIT_MIN_0 = Get(u11); = Get(u11); @ -0.00086` = Get(u12); = Get(u12); } } } '}}}