1 | #pragma TextEncoding = "MacRoman" |
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2 | #pragma rtGlobals=3 // Use modern global access method and strict wave access. |
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3 | |
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4 | |
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5 | //////////////////////////////////////////////////// |
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6 | // |
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7 | // an empirical model containing power law scattering + a broad peak |
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8 | // |
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9 | // B. Hammouda OCT 2008 |
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10 | // |
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11 | // |
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12 | // updated for use with latest macros SRK Nov 2008 |
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13 | // |
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14 | // Updated 2019 to Super White Beam Smearing |
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15 | // |
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16 | // TODO -- be sure that I'm using the correct normalization and |
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17 | // the correct mean wavelength (used for limits + normalization) |
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18 | // |
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19 | // |
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20 | //////////////////////////////////////////////////// |
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21 | |
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22 | // |
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23 | Proc PlotBroadPeakSWB(num,qmin,qmax) |
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24 | Variable num=200, qmin=0.001, qmax=0.7 |
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25 | Prompt num "Enter number of data points for model: " |
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26 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
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27 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
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28 | // |
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29 | Make/O/D/n=(num) xwave_BroadPeakSWB, ywave_BroadPeakSWB |
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30 | xwave_BroadPeakSWB = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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31 | Make/O/D coef_BroadPeakSWB = {1e-5, 3, 10, 50.0, 0.1,2,0.1} |
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32 | make/o/t parameters_BroadPeakSWB = {"Porod Scale", "Porod Exponent","Lorentzian Scale","Lor Screening Length [A]","Qzero [1/A]","Lorentzian Exponent","Bgd [1/cm]"} //CH#2 |
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33 | Edit parameters_BroadPeakSWB, coef_BroadPeakSWB |
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34 | |
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35 | Variable/G root:g_BroadPeakSWB |
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36 | g_BroadPeakSWB := BroadPeakSWB(coef_BroadPeakSWB, ywave_BroadPeakSWB, xwave_BroadPeakSWB) |
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37 | Display ywave_BroadPeakSWB vs xwave_BroadPeakSWB |
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38 | ModifyGraph marker=29, msize=2, mode=4 |
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39 | ModifyGraph log=1,grid=1,mirror=2 |
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40 | Label bottom "q (\\S-1\\M) " |
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41 | Label left "I(q) (cm\\S-1\\M)" |
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42 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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43 | |
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44 | AddModelToStrings("BroadPeakSWB","coef_BroadPeakSWB","parameters_BroadPeakSWB","BroadPeakSWB") |
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45 | // |
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46 | End |
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47 | |
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48 | |
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49 | // |
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50 | //no input parameters are necessary, it MUST use the experimental q-values |
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51 | // from the experimental data read in from an AVE/QSIG data file |
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52 | //////////////////////////////////////////////////// |
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53 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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54 | Proc PlotSmearedBroadPeakSWB(str) |
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55 | String str |
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56 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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57 | |
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58 | // if any of the resolution waves are missing => abort |
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59 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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60 | Abort |
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61 | endif |
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62 | |
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63 | SetDataFolder $("root:"+str) |
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64 | |
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65 | // Setup parameter table for model function |
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66 | Make/O/D smear_coef_BroadPeakSWB = {1e-5, 3, 10, 50.0, 0.1,2,0.1} |
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67 | make/o/t smear_parameters_BroadPeakSWB = {"Porod Scale", "Porod Exponent","Lorentzian Scale","Lor Screening Length [A]","Qzero [1/A]","Lorentzian Exponent","Bgd [1/cm]"} |
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68 | Edit smear_parameters_BroadPeakSWB,smear_coef_BroadPeakSWB //display parameters in a table |
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69 | |
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70 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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71 | // make extra copy of experimental q-values for easy plotting |
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72 | Duplicate/O $(str+"_q") smeared_BroadPeakSWB,smeared_qvals |
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73 | SetScale d,0,0,"1/cm",smeared_BroadPeakSWB |
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74 | |
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75 | Variable/G gs_BroadPeakSWB=0 |
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76 | gs_BroadPeakSWB := fSmearedBroadPeakSWB(smear_coef_BroadPeakSWB,smeared_BroadPeakSWB,smeared_qvals) //this wrapper fills the STRUCT |
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77 | |
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78 | Display smeared_BroadPeakSWB vs smeared_qvals |
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79 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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80 | Label bottom "q (\\S-1\\M)" |
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81 | Label left "I(q) (cm\\S-1\\M)" |
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82 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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83 | |
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84 | SetDataFolder root: |
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85 | AddModelToStrings("SmearedBroadPeakSWB","smear_coef_BroadPeakSWB","smear_parameters_BroadPeakSWB","BroadPeakSWB") |
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86 | End |
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87 | |
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88 | |
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89 | // |
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90 | //AAO version, uses XOP if available |
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91 | // simply calls the original single point calculation with |
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92 | // a wave assignment (this will behave nicely if given point ranges) |
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93 | Function BroadPeakSWB(cw,yw,xw) : FitFunc |
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94 | Wave cw,yw,xw |
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95 | |
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96 | #if exists("BroadPeakX") |
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97 | // yw = BroadPeakX(cw,xw) |
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98 | yw = V_fBroadPeakSWB(cw,xw) |
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99 | #else |
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100 | // yw = fBroadPeakSWB(cw,xw) |
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101 | yw = 1 |
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102 | #endif |
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103 | return(0) |
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104 | End |
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105 | |
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106 | // |
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107 | // unsmeared model calculation |
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108 | // |
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109 | Function V_fBroadPeakSWB(w,x) : FitFunc |
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110 | Wave w |
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111 | Variable x |
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112 | |
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113 | // variables are: |
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114 | //[0] Porod term scaling |
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115 | //[1] Porod exponent |
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116 | //[2] Lorentzian term scaling |
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117 | //[3] Lorentzian screening length [A] |
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118 | //[4] peak location [1/A] |
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119 | //[5] Lorentzian exponent |
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120 | //[6] background |
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121 | |
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122 | Variable aa,nn,cc,LL,Qzero,mm,bgd,inten,lolim,uplim |
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123 | |
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124 | // define limits based on lo/mean, hi/mean of the wavelength distribution |
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125 | // using the empirical definition, "middle" of the peaks |
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126 | loLim = 3.37/kSuperWhiteBeam_Mean |
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127 | upLim = 20/kSuperWhiteBeam_Mean |
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128 | |
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129 | inten = V_IntegrBroadPeakSWB_mid(w,loLim,upLim,x) |
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130 | |
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131 | |
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132 | |
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133 | // why do I need this? Is this because this is defined as the mean of the distribution |
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134 | // and is needed to normalize the integral? verify this on paper. |
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135 | inten *= kSuperWhiteBeam_Mean |
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136 | |
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137 | // normalize the integral |
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138 | inten /= kSuperWhiteBeam_Normalization // "middle" of peaks |
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139 | |
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140 | inten -= w[6] |
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141 | |
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142 | // additional normalization??? |
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143 | inten /= 1.05 // |
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144 | |
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145 | // inten /= 2 // need this factor to match low q of white beam??? |
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146 | |
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147 | inten += w[6] |
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148 | |
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149 | Return (inten) |
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150 | |
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151 | End |
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152 | |
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153 | // the trick here is that declaring the last qVal wave as a variable |
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154 | // since this is implicitly called N times in the wave assignment of the answer wave |
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155 | Function V_IntegrBroadPeakSWB_mid(cw,loLim,upLim,qVal) |
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156 | Wave cw |
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157 | Variable loLim,upLim |
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158 | Variable qVal |
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159 | |
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160 | Variable/G root:qq = qval |
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161 | Variable ans |
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162 | |
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163 | // ans = Integrate1D(V_intgrnd_top,lolim,uplim,2,0,cw) //adaptive quadrature |
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164 | ans = Integrate1D(V_integrand_BroadPeakSWB,lolim,uplim,1,0,cw) // Romberg integration |
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165 | |
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166 | return ans |
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167 | end |
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168 | |
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169 | Function V_integrand_BroadPeakSWB(cw,dum) |
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170 | Wave cw |
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171 | Variable dum // the dummy of the integration |
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172 | |
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173 | Variable val |
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174 | NVAR qq = root:qq //the q-value of the integration, not part of cw, so pass global |
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175 | // SVAR funcStr = root:gFunctionString |
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176 | // FUNCREF SANSModel_proto func = $funcStr |
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177 | |
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178 | val = V_SuperWhiteBeamDist_mid(dum*kSuperWhiteBeam_Mean)*BroadPeakX(cw,qq/dum) |
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179 | |
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180 | return (val) |
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181 | End |
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182 | |
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183 | //CH#4 |
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184 | /////////////////////////////////////////////////////////////// |
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185 | // smeared model calculation |
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186 | // |
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187 | // you don't need to do anything with this function, as long as |
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188 | // your BroadPeak works correctly, you get the resolution-smeared |
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189 | // version for free. |
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190 | // |
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191 | // this is all there is to the smeared model calculation! |
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192 | Function SmearedBroadPeakSWB(s) : FitFunc |
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193 | Struct ResSmearAAOStruct &s |
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194 | |
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195 | // the name of your unsmeared model (AAO) is the first argument |
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196 | Smear_Model_76(BroadPeakSWB,s.coefW,s.xW,s.yW,s.resW) |
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197 | |
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198 | return(0) |
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199 | End |
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200 | |
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201 | |
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202 | /////////////////////////////////////////////////////////////// |
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203 | |
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204 | |
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205 | // nothing to change here |
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206 | // |
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207 | //wrapper to calculate the smeared model as an AAO-Struct |
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208 | // fills the struct and calls the ususal function with the STRUCT parameter |
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209 | // |
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210 | // used only for the dependency, not for fitting |
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211 | // |
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212 | Function fSmearedBroadPeakSWB(coefW,yW,xW) |
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213 | Wave coefW,yW,xW |
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214 | |
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215 | String str = getWavesDataFolder(yW,0) |
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216 | String DF="root:"+str+":" |
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217 | |
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218 | WAVE resW = $(DF+str+"_res") |
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219 | |
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220 | STRUCT ResSmearAAOStruct fs |
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221 | WAVE fs.coefW = coefW |
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222 | WAVE fs.yW = yW |
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223 | WAVE fs.xW = xW |
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224 | WAVE fs.resW = resW |
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225 | |
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226 | Variable err |
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227 | err = SmearedBroadPeakSWB(fs) |
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228 | |
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229 | return (0) |
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230 | End |
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