1 | #pragma rtGlobals=1 // Use modern global access method. |
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2 | #pragma IgorVersion = 6.0 |
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3 | |
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4 | /////////////////////////////////////////// |
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5 | // this function is for the form factor of an cylinder with an ellipsoidal cross-section |
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6 | // and a uniform scattering length density |
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7 | // |
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8 | // 06 NOV 98 SRK |
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9 | // |
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10 | // re-written to not use MacOS XOP for calculation |
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11 | // now requires the "new" version of GaussUtils that includes the generic quadrature routines |
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12 | // |
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13 | // 09 SEP 03 SRK |
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14 | //////////////////////////////////////////////// |
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15 | |
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16 | Proc PlotEllipticalCylinder(num,qmin,qmax) |
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17 | Variable num=50,qmin=0.001,qmax=0.7 |
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18 | Prompt num "Enter number of data points for model: " |
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19 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
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20 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
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21 | |
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22 | // //constants needed for the integration if qtrap is used (in a separate procedure file!) |
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23 | // Variable/G root:gNumPoints=200 |
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24 | // Variable/G root:gTol=1e-5 |
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25 | // Variable/G root:gMaxIter=20 |
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26 | // |
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27 | Make/O/D/n=(num) xwave_ecf,ywave_ecf |
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28 | xwave_ecf = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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29 | Make/O/D coef_ecf = {1.,20.,1.5,400,3.0e-6,0.0} |
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30 | make/o/t parameters_ecf = {"scale","minor radius (A)","nu = major/minor (-)","length ()","SLD diff (A^-2)","incoh. bkg (cm^-1)"} |
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31 | Edit parameters_ecf,coef_ecf |
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32 | |
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33 | Variable/G root:g_ecf |
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34 | g_ecf := EllipticalCylinder(coef_ecf,ywave_ecf,xwave_ecf) |
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35 | Display ywave_ecf vs xwave_ecf |
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36 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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37 | Label bottom "q (\\S-1\\M)" |
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38 | Label left "Intensity (cm\\S-1\\M)" |
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39 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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40 | End |
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41 | /////////////////////////////////////////////////////////// |
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42 | |
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43 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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44 | Proc PlotSmearedEllipticalCylinder(str) |
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45 | String str |
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46 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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47 | |
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48 | // if any of the resolution waves are missing => abort |
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49 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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50 | Abort |
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51 | endif |
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52 | |
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53 | SetDataFolder $("root:"+str) |
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54 | |
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55 | // Setup parameter table for model function |
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56 | Make/O/D smear_coef_ecf = {1.,20.,1.5,400,3.0e-6,0.0} |
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57 | make/o/t smear_parameters_ecf = {"scale","minor radius (A)","nu = major/minor (-)","length ()","SLD diff (A^-2)","incoh. bkg (cm^-1)"} |
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58 | Edit smear_parameters_ecf,smear_coef_ecf |
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59 | |
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60 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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61 | // make extra copy of experimental q-values for easy plotting |
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62 | Duplicate/O $(str+"_q") smeared_ecf,smeared_qvals |
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63 | SetScale d,0,0,"1/cm",smeared_ecf |
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64 | |
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65 | Variable/G gs_ecf=0 |
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66 | gs_ecf := fSmearedEllipticalCylinder(smear_coef_ecf,smeared_ecf,smeared_qvals) //this wrapper fills the STRUCT |
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67 | |
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68 | Display smeared_ecf vs smeared_qvals |
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69 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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70 | Label bottom "q (\\S-1\\M)" |
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71 | Label left "Intensity (cm\\S-1\\M)" |
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72 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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73 | |
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74 | SetDataFolder root: |
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75 | End |
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76 | |
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77 | |
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78 | |
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79 | //AAO version, uses XOP if available |
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80 | // simply calls the original single point calculation with |
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81 | // a wave assignment (this will behave nicely if given point ranges) |
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82 | Function EllipticalCylinder(cw,yw,xw) : FitFunc |
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83 | Wave cw,yw,xw |
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84 | |
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85 | #if exists("EllipticalCylinderX") |
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86 | yw = EllipticalCylinderX(cw,xw) |
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87 | #else |
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88 | yw = fEllipticalCylinder(cw,xw) |
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89 | #endif |
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90 | return(0) |
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91 | End |
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92 | |
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93 | // the main function that calculates the form factor of an elliptical cylinder |
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94 | // integrates EllipCyl_integrand, which itself is an integral function |
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95 | // 20 points of quadrature seems to be sufficient for both integrals |
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96 | // |
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97 | Function fEllipticalCylinder(w,x) : FitFunc |
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98 | Wave w |
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99 | Variable x |
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100 | |
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101 | Variable inten,scale,rad,nu,len,contr,bkg,ii |
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102 | scale = w[0] |
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103 | rad = w[1] |
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104 | nu = w[2] |
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105 | len = w[3] |
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106 | contr = w[4] |
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107 | bkg = w[5] |
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108 | |
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109 | inten = IntegrateFn20(EllipCyl_Integrand,0,1,w,x) |
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110 | |
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111 | //multiply by volume |
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112 | inten *= Pi*rad*rad*nu*len |
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113 | inten *= 1e8 //convert to 1/cm |
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114 | inten *= contr*contr |
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115 | inten *= scale |
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116 | inten += bkg |
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117 | |
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118 | return(inten) |
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119 | End |
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120 | |
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121 | //the outer integral |
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122 | Function EllipCyl_Integrand(w,x,dum) |
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123 | Wave w |
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124 | Variable x,dum |
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125 | |
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126 | Variable val,rad,arg,len |
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127 | rad = w[1] |
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128 | len = w[3] |
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129 | |
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130 | arg = rad*sqrt(1-dum^2) |
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131 | duplicate/O w temp_w |
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132 | Wave temp_w=temp_w |
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133 | temp_w[1] = arg //replace radius with transformed variable |
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134 | val = (1/pi)*IntegrateFn20(Phi_EC,0,Pi,temp_w,x) |
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135 | |
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136 | // equivalent to the 20-pt quadrature |
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137 | // val = (1/pi)*qtrap(Phi_EC,temp_w,x,0,Pi,1e-3,20) |
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138 | |
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139 | arg = x*len*dum/2 |
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140 | if(arg==0) |
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141 | val *= 1 |
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142 | else |
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143 | val *= sin(arg)*sin(arg)/arg/arg |
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144 | endif |
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145 | //Print "val=",val |
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146 | return(val) |
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147 | End |
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148 | |
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149 | //the inner integral |
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150 | Function Phi_EC(w,x,dum) |
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151 | Wave w |
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152 | Variable x,dum |
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153 | |
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154 | Variable ans,arg,aa,nu |
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155 | aa = w[1] // = rad*sqrt(1-dum^2) |
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156 | nu = w[2] |
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157 | arg = x*aa*sqrt( (1+nu^2)/2 + (1-nu^2)/2*cos(dum) ) |
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158 | if(arg==0) |
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159 | ans = (2*0.5)^2 // == 1 |
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160 | else |
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161 | ans = 2*2*bessJ(1,arg)*bessJ(1,arg)/arg/arg |
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162 | endif |
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163 | return(ans) |
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164 | End |
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165 | |
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166 | //wrapper to calculate the smeared model as an AAO-Struct |
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167 | // fills the struct and calls the ususal function with the STRUCT parameter |
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168 | // |
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169 | // used only for the dependency, not for fitting |
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170 | // |
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171 | Function fSmearedEllipticalCylinder(coefW,yW,xW) |
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172 | Wave coefW,yW,xW |
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173 | |
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174 | String str = getWavesDataFolder(yW,0) |
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175 | String DF="root:"+str+":" |
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176 | |
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177 | WAVE resW = $(DF+str+"_res") |
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178 | |
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179 | STRUCT ResSmearAAOStruct fs |
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180 | WAVE fs.coefW = coefW |
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181 | WAVE fs.yW = yW |
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182 | WAVE fs.xW = xW |
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183 | WAVE fs.resW = resW |
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184 | |
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185 | Variable err |
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186 | err = SmearedEllipticalCylinder(fs) |
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187 | |
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188 | return (0) |
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189 | End |
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190 | |
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191 | // this is all there is to the smeared calculation! |
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192 | Function SmearedEllipticalCylinder(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_20(EllipticalCylinder,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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