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 2018 to White Beam Smearing |
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15 | // |
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16 | // |
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17 | //////////////////////////////////////////////////// |
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18 | |
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19 | // |
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20 | Proc PlotBroadPeakWB(num,qmin,qmax) |
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21 | Variable num=200, qmin=0.001, qmax=0.7 |
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22 | Prompt num "Enter number of data points for model: " |
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23 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
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24 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
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25 | // |
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26 | Make/O/D/n=(num) xwave_BroadPeakWB, ywave_BroadPeakWB |
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27 | xwave_BroadPeakWB = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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28 | Make/O/D coef_BroadPeakWB = {1e-5, 3, 10, 50.0, 0.1,2,0.1} |
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29 | make/o/t parameters_BroadPeakWB = {"Porod Scale", "Porod Exponent","Lorentzian Scale","Lor Screening Length [A]","Qzero [1/A]","Lorentzian Exponent","Bgd [1/cm]"} //CH#2 |
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30 | Edit parameters_BroadPeakWB, coef_BroadPeakWB |
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31 | |
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32 | Variable/G root:g_BroadPeakWB |
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33 | g_BroadPeakWB := BroadPeakWB(coef_BroadPeakWB, ywave_BroadPeakWB, xwave_BroadPeakWB) |
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34 | Display ywave_BroadPeakWB vs xwave_BroadPeakWB |
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35 | ModifyGraph marker=29, msize=2, mode=4 |
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36 | ModifyGraph log=1,grid=1,mirror=2 |
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37 | Label bottom "q (\\S-1\\M) " |
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38 | Label left "I(q) (cm\\S-1\\M)" |
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39 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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40 | |
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41 | AddModelToStrings("BroadPeakWB","coef_BroadPeakWB","parameters_BroadPeakWB","BroadPeakWB") |
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42 | // |
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43 | End |
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44 | |
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45 | |
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46 | // |
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47 | //no input parameters are necessary, it MUST use the experimental q-values |
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48 | // from the experimental data read in from an AVE/QSIG data file |
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49 | //////////////////////////////////////////////////// |
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50 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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51 | Proc PlotSmearedBroadPeakWB(str) |
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52 | String str |
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53 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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54 | |
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55 | // if any of the resolution waves are missing => abort |
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56 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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57 | Abort |
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58 | endif |
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59 | |
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60 | SetDataFolder $("root:"+str) |
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61 | |
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62 | // Setup parameter table for model function |
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63 | Make/O/D smear_coef_BroadPeakWB = {1e-5, 3, 10, 50.0, 0.1,2,0.1} |
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64 | make/o/t smear_parameters_BroadPeakWB = {"Porod Scale", "Porod Exponent","Lorentzian Scale","Lor Screening Length [A]","Qzero [1/A]","Lorentzian Exponent","Bgd [1/cm]"} |
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65 | Edit smear_parameters_BroadPeakWB,smear_coef_BroadPeakWB //display parameters in a table |
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66 | |
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67 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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68 | // make extra copy of experimental q-values for easy plotting |
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69 | Duplicate/O $(str+"_q") smeared_BroadPeakWB,smeared_qvals |
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70 | SetScale d,0,0,"1/cm",smeared_BroadPeakWB |
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71 | |
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72 | Variable/G gs_BroadPeakWB=0 |
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73 | gs_BroadPeakWB := fSmearedBroadPeakWB(smear_coef_BroadPeakWB,smeared_BroadPeakWB,smeared_qvals) //this wrapper fills the STRUCT |
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74 | |
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75 | Display smeared_BroadPeakWB vs smeared_qvals |
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76 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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77 | Label bottom "q (\\S-1\\M)" |
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78 | Label left "I(q) (cm\\S-1\\M)" |
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79 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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80 | |
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81 | SetDataFolder root: |
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82 | AddModelToStrings("SmearedBroadPeakWB","smear_coef_BroadPeakWB","smear_parameters_BroadPeakWB","BroadPeakWB") |
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83 | End |
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84 | |
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85 | |
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86 | // |
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87 | //AAO version, uses XOP if available |
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88 | // simply calls the original single point calculation with |
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89 | // a wave assignment (this will behave nicely if given point ranges) |
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90 | Function BroadPeakWB(cw,yw,xw) : FitFunc |
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91 | Wave cw,yw,xw |
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92 | |
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93 | #if exists("BroadPeakX") |
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94 | // yw = BroadPeakX(cw,xw) |
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95 | yw = V_fBroadPeakWB(cw,xw) |
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96 | #else |
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97 | // yw = fBroadPeakWB(cw,xw) |
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98 | yw = 1 |
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99 | #endif |
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100 | return(0) |
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101 | End |
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102 | |
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103 | // |
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104 | // unsmeared model calculation |
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105 | // |
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106 | Function V_fBroadPeakWB(w,x) : FitFunc |
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107 | Wave w |
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108 | Variable x |
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109 | |
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110 | // variables are: |
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111 | //[0] Porod term scaling |
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112 | //[1] Porod exponent |
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113 | //[2] Lorentzian term scaling |
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114 | //[3] Lorentzian screening length [A] |
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115 | //[4] peak location [1/A] |
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116 | //[5] Lorentzian exponent |
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117 | //[6] background |
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118 | |
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119 | Variable aa,nn,cc,LL,Qzero,mm,bgd,inten,lolim,uplim |
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120 | |
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121 | // define limits based on lo/mean, hi/mean of the wavelength distribution |
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122 | // using the empirical definition, "middle" of the peaks |
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123 | loLim = 3.37/kWhiteBeam_Mean |
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124 | upLim = 8.37/kWhiteBeam_Mean |
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125 | |
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126 | inten = V_IntegrBroadPeakWB_mid(w,loLim,upLim,x) |
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127 | |
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128 | // why do I need this? Is this because this is defined as the mean of the distribution |
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129 | // and is needed to normalize the integral? verify this on paper. |
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130 | inten *= kWhiteBeam_Mean |
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131 | |
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132 | // normalize the integral |
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133 | inten /= kWhiteBeam_Normalization // "middle" of peaks |
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134 | |
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135 | // additional normalization??? |
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136 | inten /= 1.05 // |
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137 | Return (inten) |
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138 | |
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139 | End |
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140 | |
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141 | // the trick here is that declaring the last qVal wave as a variable |
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142 | // since this is implicitly called N times in the wave assignment of the answer wave |
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143 | Function V_IntegrBroadPeakWB_mid(cw,loLim,upLim,qVal) |
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144 | Wave cw |
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145 | Variable loLim,upLim |
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146 | Variable qVal |
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147 | |
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148 | Variable/G root:qq = qval |
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149 | Variable ans |
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150 | |
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151 | // ans = Integrate1D(V_intgrnd_top,lolim,uplim,2,0,cw) //adaptive quadrature |
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152 | ans = Integrate1D(V_integrand_BroadPeakWB,lolim,uplim,1,0,cw) // Romberg integration |
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153 | |
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154 | return ans |
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155 | end |
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156 | |
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157 | Function V_integrand_BroadPeakWB(cw,dum) |
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158 | Wave cw |
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159 | Variable dum // the dummy of the integration |
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160 | |
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161 | Variable val |
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162 | NVAR qq = root:qq //the q-value of the integration, not part of cw, so pass global |
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163 | // SVAR funcStr = root:gFunctionString |
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164 | // FUNCREF SANSModel_proto func = $funcStr |
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165 | |
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166 | val = V_WhiteBeamDist_mid(dum*kWhiteBeam_Mean)*BroadPeakX(cw,qq/dum) |
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167 | |
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168 | return (val) |
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169 | End |
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170 | |
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171 | //CH#4 |
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172 | /////////////////////////////////////////////////////////////// |
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173 | // smeared model calculation |
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174 | // |
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175 | // you don't need to do anything with this function, as long as |
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176 | // your BroadPeak works correctly, you get the resolution-smeared |
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177 | // version for free. |
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178 | // |
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179 | // this is all there is to the smeared model calculation! |
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180 | Function SmearedBroadPeakWB(s) : FitFunc |
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181 | Struct ResSmearAAOStruct &s |
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182 | |
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183 | // the name of your unsmeared model (AAO) is the first argument |
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184 | Smear_Model_76(BroadPeakWB,s.coefW,s.xW,s.yW,s.resW) |
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185 | |
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186 | return(0) |
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187 | End |
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188 | |
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189 | |
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190 | /////////////////////////////////////////////////////////////// |
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191 | |
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192 | |
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193 | // nothing to change here |
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194 | // |
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195 | //wrapper to calculate the smeared model as an AAO-Struct |
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196 | // fills the struct and calls the ususal function with the STRUCT parameter |
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197 | // |
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198 | // used only for the dependency, not for fitting |
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199 | // |
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200 | Function fSmearedBroadPeakWB(coefW,yW,xW) |
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201 | Wave coefW,yW,xW |
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202 | |
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203 | String str = getWavesDataFolder(yW,0) |
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204 | String DF="root:"+str+":" |
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205 | |
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206 | WAVE resW = $(DF+str+"_res") |
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207 | |
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208 | STRUCT ResSmearAAOStruct fs |
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209 | WAVE fs.coefW = coefW |
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210 | WAVE fs.yW = yW |
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211 | WAVE fs.xW = xW |
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212 | WAVE fs.resW = resW |
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213 | |
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214 | Variable err |
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215 | err = SmearedBroadPeakWB(fs) |
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216 | |
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217 | return (0) |
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218 | End |
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