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 | // calculates the scattering from a spherical particle made up of a core (aqueous) surrounded |
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5 | // by N spherical layers, each of which is a PAIR of shells, solvent + surfactant since there |
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6 | //must always be a surfactant layer on the outside |
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7 | // |
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8 | // bragg peaks arise naturally from the periodicity of the sample |
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9 | // resolution smeared version gives he most appropriate view of the model |
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10 | |
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11 | // |
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12 | // |
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13 | Proc PlotMultiShellSphere(num,qmin,qmax) |
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14 | Variable num=100,qmin=0.001,qmax=0.7 |
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15 | Prompt num "Enter number of data points for model: " |
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16 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
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17 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
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18 | |
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19 | make/O/D/N=(num) xwave_mss,ywave_mss |
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20 | xwave_mss = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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21 | make/O/D coef_mss = {1.,60,10,10,6.4e-6,0.4e-6,2,0.001} |
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22 | make/O/T parameters_mss = {"scale","core radius (A)","shell thickness (A)","water thickness","core & solvent SLD (A-2)","Shell SLD (A-2)","number of water/shell pairs","bkg (cm-1)"} |
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23 | Edit/K=1 parameters_mss,coef_mss |
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24 | |
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25 | Variable/G root:g_mss |
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26 | g_mss := MultiShellSphere(coef_mss,ywave_mss,xwave_mss) |
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27 | Display/K=1 ywave_mss vs xwave_mss |
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28 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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29 | Label bottom "q (\\S-1\\M)" |
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30 | Label left "Intensity (cm\\S-1\\M)" |
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31 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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32 | End |
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33 | |
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34 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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35 | Proc PlotSmearedMultiShellSphere(str) |
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36 | String str |
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37 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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38 | |
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39 | // if any of the resolution waves are missing => abort |
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40 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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41 | Abort |
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42 | endif |
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43 | |
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44 | SetDataFolder $("root:"+str) |
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45 | |
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46 | // Setup parameter table for model function |
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47 | make/O/D smear_coef_mss = {1.,60,10,10,6.4e-6,0.4e-6,2,0.001} |
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48 | make/O/T smear_parameters_mss = {"scale","core radius (A)","shell thickness (A)","water thickness","core & solvent SLD (A-2)","Shell SLD (A-2)","number of water/shell pairs","bkg (cm-1)"} |
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49 | Edit/K=1 smear_parameters_mss,smear_coef_mss |
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50 | |
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51 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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52 | // make extra copy of experimental q-values for easy plotting |
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53 | Duplicate/O $(str+"_q") smeared_mss,smeared_qvals |
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54 | SetScale d,0,0,"1/cm",smeared_mss |
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55 | |
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56 | Variable/G gs_mss=0 |
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57 | gs_mss := fSmearedMultiShellSphere(smear_coef_mss,smeared_mss,smeared_qvals) //this wrapper fills the STRUCT |
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58 | |
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59 | Display/K=1 smeared_mss vs smeared_qvals |
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60 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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61 | Label bottom "q (\\S-1\\M)" |
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62 | Label left "Intensity (cm\\S-1\\M)" |
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63 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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64 | |
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65 | SetDataFolder root: |
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66 | End |
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67 | |
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68 | |
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69 | |
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70 | |
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71 | //AAO version, uses XOP if available |
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72 | // simply calls the original single point calculation with |
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73 | // a wave assignment (this will behave nicely if given point ranges) |
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74 | Function MultiShellSphere(cw,yw,xw) : FitFunc |
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75 | Wave cw,yw,xw |
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76 | |
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77 | #if exists("MultiShellSphereX") |
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78 | yw = MultiShellSphereX(cw,xw) |
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79 | #else |
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80 | yw = fMultiShellSphere(cw,xw) |
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81 | #endif |
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82 | return(0) |
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83 | End |
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84 | |
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85 | Function fMultiShellSphere(w,x) :FitFunc |
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86 | Wave w |
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87 | Variable x |
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88 | |
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89 | // variables are: |
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90 | //[0] scale factor |
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91 | //[1] radius of core [] |
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92 | //[2] thickness of the shell [] |
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93 | //[3] thickness of the water layer |
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94 | //[4] SLD of the core = sld of the solvent[-2] |
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95 | //[5] SLD of the shell |
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96 | //[6] number of pairs (tw+tsh) |
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97 | //[7] background [cm-1] |
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98 | |
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99 | // All inputs are in ANGSTROMS |
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100 | //OUTPUT is normalized by the particle volume, and converted to [cm-1] |
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101 | |
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102 | |
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103 | Variable scale,rcore,tw,ts,rhocore,rhoshel,num,bkg |
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104 | scale = w[0] |
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105 | rcore = w[1] |
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106 | ts = w[2] |
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107 | tw = w[3] |
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108 | rhocore = w[4] |
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109 | rhoshel = w[5] |
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110 | num = w[6] |
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111 | bkg = w[7] |
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112 | |
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113 | //calculate with a loop, two shells at a time |
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114 | Variable ii=0,fval=0,voli,ri,sldi |
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115 | |
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116 | do |
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117 | ri = rcore + ii*ts + ii*tw |
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118 | voli = 4*pi/3*ri^3 |
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119 | sldi = rhocore-rhoshel |
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120 | fval += voli*sldi*F_func(ri*x) |
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121 | ri += ts |
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122 | voli = 4*pi/3*ri^3 |
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123 | sldi = rhoshel-rhocore |
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124 | fval += voli*sldi*F_func(ri*x) |
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125 | ii+=1 //do 2 layers at a time |
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126 | while(ii<=num-1) //change to make 0 < num < 2 correspond to unilamellar vesicles (C. Glinka, 11/24/03) |
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127 | |
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128 | fval *=fval //square it |
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129 | fval /=voli //normalize by the overall volume |
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130 | fval *=scale*1e8 |
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131 | fval += bkg |
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132 | |
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133 | return(fval) |
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134 | End |
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135 | |
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136 | Function F_func(qr) |
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137 | Variable qr |
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138 | |
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139 | Variable val=0 |
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140 | |
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141 | val = 3*(sin(qr) - qr*cos(qr))/qr^3 |
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142 | |
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143 | return(val) |
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144 | End |
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145 | |
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146 | |
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147 | // |
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148 | //Function Schulz_Point_ms(x,avg,zz) |
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149 | // |
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150 | // //Wave w |
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151 | // Variable x,avg,zz |
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152 | // Variable dr |
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153 | // |
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154 | // dr = zz*ln(x) - gammln(zz+1)+(zz+1)*ln((zz+1)/avg)-(x/avg*(zz+1)) |
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155 | // |
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156 | // return (exp(dr)) |
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157 | // |
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158 | //End |
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159 | |
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160 | //wrapper to calculate the smeared model as an AAO-Struct |
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161 | // fills the struct and calls the ususal function with the STRUCT parameter |
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162 | // |
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163 | // used only for the dependency, not for fitting |
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164 | // |
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165 | Function fSmearedMultiShellSphere(coefW,yW,xW) |
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166 | Wave coefW,yW,xW |
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167 | |
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168 | String str = getWavesDataFolder(yW,0) |
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169 | String DF="root:"+str+":" |
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170 | |
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171 | WAVE resW = $(DF+str+"_res") |
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172 | |
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173 | STRUCT ResSmearAAOStruct fs |
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174 | WAVE fs.coefW = coefW |
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175 | WAVE fs.yW = yW |
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176 | WAVE fs.xW = xW |
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177 | WAVE fs.resW = resW |
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178 | |
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179 | Variable err |
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180 | err = SmearedMultiShellSphere(fs) |
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181 | |
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182 | return (0) |
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183 | End |
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184 | |
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185 | // this is all there is to the smeared calculation! |
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186 | Function SmearedMultiShellSphere(s) :FitFunc |
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187 | Struct ResSmearAAOStruct &s |
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188 | |
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189 | // the name of your unsmeared model (AAO) is the first argument |
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190 | Smear_Model_20(MultiShellSphere,s.coefW,s.xW,s.yW,s.resW) |
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191 | |
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192 | return(0) |
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193 | End |
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194 | |
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