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 | #include "FlexibleCylinder_v40" |
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5 | //uses the function FlexibleCylinder(.ipf) as basic function |
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6 | // |
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7 | // code has been updated with WRC's changes (located in FlexibleCylinder.ipf) |
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8 | // JULY 2006 |
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9 | // |
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10 | Proc PlotFlexCyl_PolyLen(num,qmin,qmax) |
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11 | Variable num=128,qmin=0.001,qmax=0.7 |
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12 | Prompt num "Enter number of data points for model: " |
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13 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
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14 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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15 | |
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16 | // Setup parameter table for model function |
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17 | Make/O/D/n=(num) xwave_flepl,ywave_flepl |
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18 | xwave_flepl = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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19 | Make/O/D coef_flepl = {1.,1000,0.001,100,20,1e-6,6.3e-6,0.0001} |
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20 | make/o/t parameters_flepl = {"scale","Contour Length (A)","polydispersity of Contour Length","Kuhn Length, b (A)","Radius (A)","SLD cylinder (A^-2)","SLD solvent (A^-2)","bkgd (cm^-1)"} |
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21 | Edit parameters_flepl,coef_flepl |
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22 | |
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23 | Variable/G root:g_flepl |
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24 | g_flepl := FlexCyl_PolyLen(coef_flepl,ywave_flepl,xwave_flepl) |
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25 | Display ywave_flepl vs xwave_flepl |
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26 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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27 | Label bottom "q (A\\S-1\\M)" |
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28 | Label left "Intensity (cm\\S-1\\M)" |
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29 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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30 | |
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31 | AddModelToStrings("FlexCyl_PolyLen","coef_flepl","flepl") |
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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 PlotSmearedFlexCyl_PolyLen(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_flepl = {1.,1000,0.001,100,20,1e-6,6.3e-6,0.0001} //CH#4 |
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48 | make/o/t smear_parameters_flepl = {"scale","Contour Length (A)","polydispersity of Contour Length","Kuhn Length, b (A)","Radius (A)","SLD cylinder (A^-2)","SLD solvent (A^-2)","bkgd (cm^-1)"} |
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49 | Edit smear_parameters_flepl,smear_coef_flepl //display parameters in a table |
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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 $(str+"_q") smeared_flepl,smeared_qvals // |
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54 | SetScale d,0,0,"1/cm",smeared_flepl // |
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55 | |
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56 | Variable/G gs_flepl=0 |
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57 | gs_flepl := fSmearedFlexCyl_PolyLen(smear_coef_flepl,smeared_flepl,smeared_qvals) //this wrapper fills the STRUCT |
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58 | |
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59 | Display smeared_flepl vs smeared_qvals // |
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60 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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61 | Label bottom "q (A\\S-1\\M)" |
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62 | Label left "I(q) (cm\\S-1\\M)" |
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63 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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64 | |
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65 | SetDataFolder root: |
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66 | AddModelToStrings("SmearedFlexCyl_PolyLen","smear_coef_flepl","flepl") |
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67 | End |
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68 | |
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69 | |
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70 | Function Schulz_Point_flepl(x,avg,zz) |
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71 | |
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72 | //Wave w |
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73 | Variable x,avg,zz |
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74 | Variable dr |
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75 | |
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76 | dr = zz*ln(x) - gammln(zz+1)+(zz+1)*ln((zz+1)/avg)-(x/avg*(zz+1)) |
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77 | |
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78 | return (exp(dr)) |
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79 | |
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80 | End |
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81 | |
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82 | |
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83 | //AAO version, uses XOP if available |
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84 | // simply calls the original single point calculation with |
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85 | // a wave assignment (this will behave nicely if given point ranges) |
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86 | Function FlexCyl_PolyLen(cw,yw,xw) : FitFunc |
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87 | Wave cw,yw,xw |
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88 | |
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89 | #if exists("FlexCyl_PolyLenX") |
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90 | yw = FlexCyl_PolyLenX(cw,xw) |
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91 | #else |
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92 | yw = fFlexCyl_PolyLen(cw,xw) |
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93 | #endif |
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94 | return(0) |
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95 | End |
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96 | |
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97 | Function fFlexCyl_PolyLen(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 scale,radius,pd,delrho,bkg,zz,length,lb,sldc,slds |
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102 | scale = w[0] |
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103 | length = w[1] |
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104 | pd = w[2] |
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105 | lb = w[3] |
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106 | radius = w[4] |
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107 | sldc = w[5] |
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108 | slds = w[6] |
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109 | bkg = w[7] |
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110 | |
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111 | delrho = sldc-slds |
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112 | |
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113 | zz = (1/pd)^2-1 |
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114 | // |
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115 | // the OUTPUT form factor is <f^2>/Vavg [cm-1] |
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116 | // |
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117 | // local variables |
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118 | Variable nord,ii,a,b,va,vb,contr,vcyl,nden,summ,yyy,zi,qq |
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119 | Variable answer,zp1,zp2,zp3,vpoly |
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120 | String weightStr,zStr |
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121 | |
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122 | nord = 20 |
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123 | weightStr = "gauss20wt" |
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124 | zStr = "gauss20z" |
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125 | |
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126 | // use 20 Gauss points |
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127 | if (WaveExists($weightStr) == 0) // wave reference is not valid, |
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128 | Make/D/N=(nord) $weightStr,$zStr |
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129 | Wave wtGau = $weightStr |
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130 | Wave zGau = $zStr // wave references to pass |
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131 | Make20GaussPoints(wtGau,zGau) |
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132 | else |
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133 | if(exists(weightStr) > 1) |
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134 | Abort "wave name is already in use" // execute if condition is false |
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135 | endif |
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136 | Wave wtGau = $weightStr |
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137 | Wave zGau = $zStr |
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138 | endif |
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139 | |
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140 | // set up the integration |
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141 | // end points and weights |
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142 | // limits are technically 0-inf, but wisely choose non-zero region of distribution |
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143 | Variable range=3.4 //multiples of the std. dev. fom the mean |
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144 | a = length*(1-range*pd) |
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145 | if (a<0) |
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146 | a=0 //otherwise numerical error when pd >= 0.3, making a<0 |
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147 | endif |
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148 | If(pd>0.3) |
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149 | range = 3.4 + (pd-0.3)*18 |
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150 | Endif |
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151 | b = length*(1+range*pd) // is this far enough past avg length? |
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152 | va =a |
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153 | vb =b |
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154 | |
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155 | // evaluate at Gauss points |
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156 | // remember to index from 0,size-1 |
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157 | qq = x //current x point is the q-value for evaluation |
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158 | summ = 0.0 // initialize integral |
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159 | ii=0 |
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160 | do |
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161 | zi = ( zGau[ii]*(vb-va) + vb + va )/2.0 |
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162 | yyy = wtGau[ii] * fle_kernel(qq,radius,length,lb,zz,sldc,slds,zi) |
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163 | summ = yyy + summ |
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164 | ii+=1 |
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165 | while (ii<nord) // end of loop over quadrature points |
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166 | // |
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167 | // calculate value of integral to return |
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168 | answer = (vb-va)/2.0*summ |
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169 | |
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170 | // contrast^2 is included in integration rad_kernel |
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171 | // answer *= delrho*delrho |
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172 | //normalize by polydisperse volume |
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173 | // now volume depends on polydisperse Length - so normalize by the FIRST moment |
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174 | // 1st moment = volume! |
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175 | vpoly = Pi*(radius)^2*length |
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176 | //Divide by vol, since volume has been "un-normalized" out |
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177 | answer /= vpoly |
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178 | //convert to [cm-1] |
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179 | answer *= 1.0e8 |
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180 | //scale |
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181 | answer *= scale |
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182 | // add in the background |
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183 | answer += bkg |
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184 | |
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185 | Return (answer) |
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186 | End //End of function PolyLenExclVolCyl(w,x) |
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187 | |
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188 | Function fle_kernel(qw,rad,len_avg,lb,zz,sldc,slds,len_i) |
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189 | Variable qw,rad,len_avg,lb,zz,sldc,slds,len_i |
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190 | |
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191 | //ww[0] = scale |
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192 | //ww[1] = L [A] |
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193 | //ww[2] = B [A] |
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194 | //ww[3] = rad [A] cross-sectional radius |
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195 | //ww[4] = sld cyl [A^-2] |
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196 | //ww[5] = sld solv |
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197 | //ww[6] = bkg [cm-1] |
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198 | Variable Pq,vcyl,dl |
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199 | Make/O/n=7 fle_ker |
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200 | Wave kp = fle_ker |
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201 | kp[0] = 1 //scale fixed at 1 |
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202 | kp[1] = len_i |
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203 | kp[2] = lb |
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204 | kp[3] = rad |
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205 | kp[4] = sldc |
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206 | kp[5] = slds |
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207 | kp[6] = 0 //bkg fixed at 0 |
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208 | |
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209 | #if exists("FlexExclVolCylX") |
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210 | Pq = FlexExclVolCylX(kp,qw) |
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211 | #else |
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212 | Pq = fFlexExclVolCyl(kp,qw) |
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213 | #endif |
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214 | |
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215 | vcyl=Pi*rad*rad*len_i |
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216 | Pq *= vcyl |
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217 | //un-convert from [cm-1] |
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218 | Pq /= 1.0e8 |
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219 | |
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220 | dl = Schulz_Point_flepl(len_i,len_avg,zz) |
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221 | return (Pq*dl) |
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222 | End |
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223 | |
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224 | //wrapper to calculate the smeared model as an AAO-Struct |
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225 | // fills the struct and calls the ususal function with the STRUCT parameter |
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226 | // |
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227 | // used only for the dependency, not for fitting |
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228 | // |
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229 | Function fSmearedFlexCyl_PolyLen(coefW,yW,xW) |
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230 | Wave coefW,yW,xW |
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231 | |
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232 | String str = getWavesDataFolder(yW,0) |
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233 | String DF="root:"+str+":" |
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234 | |
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235 | WAVE resW = $(DF+str+"_res") |
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236 | |
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237 | STRUCT ResSmearAAOStruct fs |
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238 | WAVE fs.coefW = coefW |
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239 | WAVE fs.yW = yW |
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240 | WAVE fs.xW = xW |
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241 | WAVE fs.resW = resW |
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242 | |
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243 | Variable err |
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244 | err = SmearedFlexCyl_PolyLen(fs) |
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245 | |
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246 | return (0) |
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247 | End |
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248 | |
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249 | // this is all there is to the smeared calculation! |
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250 | Function SmearedFlexCyl_PolyLen(s) :FitFunc |
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251 | Struct ResSmearAAOStruct &s |
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252 | |
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253 | // the name of your unsmeared model (AAO) is the first argument |
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254 | Smear_Model_20(FlexCyl_PolyLen,s.coefW,s.xW,s.yW,s.resW) |
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255 | |
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256 | return(0) |
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257 | End |
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