1 | #pragma rtGlobals=1 // Use modern global access method. |
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2 | #pragma IgorVersion=6.1 |
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3 | |
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4 | // |
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5 | // be sure to include all of the necessary files |
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6 | // |
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7 | #include "LogNormalSphere_v40" |
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8 | |
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9 | #include "HardSphereStruct_v40" |
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10 | #include "HPMSA_v40" |
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11 | #include "SquareWellStruct_v40" |
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12 | #include "StickyHardSphereStruct_v40" |
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13 | #include "Two_Yukawa_v40" |
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14 | |
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15 | |
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16 | Proc PlotLogNormalSphere_HS(num,qmin,qmax) |
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17 | Variable num=128,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 (A^-1) for model: " |
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20 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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21 | |
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22 | Make/O/D/N=(num) xwave_lns_HS,ywave_lns_HS |
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23 | xwave_lns_HS = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) ) |
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24 | Make/O/D coef_lns_HS = {0.01,60,0.2,1e-6,3e-6,0.001} |
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25 | make/O/T parameters_lns_HS = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","bkg (cm-1 sr-1)"} |
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26 | Edit parameters_lns_HS,coef_lns_HS |
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27 | |
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28 | Variable/G root:g_lns_HS |
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29 | g_lns_HS := LogNormalSphere_HS(coef_lns_HS,ywave_lns_HS,xwave_lns_HS) |
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30 | Display ywave_lns_HS vs xwave_lns_HS |
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31 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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32 | Label bottom "q (A\\S-1\\M)" |
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33 | Label left "Intensity (cm\\S-1\\M)" |
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34 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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35 | |
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36 | AddModelToStrings("LogNormalSphere_HS","coef_lns_HS","parameters_lns_HS","lns_HS") |
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37 | End |
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38 | |
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39 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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40 | Proc PlotSmearedLogNormalSphere_HS(str) |
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41 | String str |
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42 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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43 | |
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44 | // if any of the resolution waves are missing => abort |
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45 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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46 | Abort |
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47 | endif |
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48 | |
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49 | SetDataFolder $("root:"+str) |
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50 | |
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51 | // Setup parameter table for model function |
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52 | Make/O/D smear_coef_lns_HS = {0.01,60,0.2,1e-6,3e-6,0.001} |
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53 | make/o/t smear_parameters_lns_HS = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","bkg (cm-1 sr-1)"} |
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54 | Edit smear_parameters_lns_HS,smear_coef_lns_HS |
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55 | |
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56 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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57 | // make extra copy of experimental q-values for easy plotting |
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58 | Duplicate/O $(str+"_q") smeared_lns_HS,smeared_qvals |
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59 | SetScale d,0,0,"1/cm",smeared_lns_HS |
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60 | |
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61 | Variable/G gs_lns_HS=0 |
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62 | gs_lns_HS := fSmearedLogNormalSphere_HS(smear_coef_lns_HS,smeared_lns_HS,smeared_qvals) //this wrapper fills the STRUCT |
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63 | |
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64 | Display smeared_lns_HS vs smeared_qvals |
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65 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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66 | Label bottom "q (A\\S-1\\M)" |
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67 | Label left "Intensity (cm\\S-1\\M)" |
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68 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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69 | |
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70 | SetDataFolder root: |
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71 | AddModelToStrings("SmearedLogNormalSphere_HS","smear_coef_lns_HS","smear_parameters_lns_HS","lns_HS") |
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72 | End |
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73 | |
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74 | |
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75 | Function LogNormalSphere_HS(w,yw,xw) : FitFunc |
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76 | Wave w,yw,xw |
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77 | |
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78 | Variable inten |
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79 | |
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80 | //setup form factor coefficient wave |
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81 | Make/O/D/N=6 form_lns_HS |
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82 | form_lns_HS[0] = 1 |
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83 | form_lns_HS[1] = w[1] |
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84 | form_lns_HS[2] = w[2] |
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85 | form_lns_HS[3] = w[3] |
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86 | form_lns_HS[4] = w[4] |
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87 | form_lns_HS[5] = 0 |
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88 | |
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89 | //calculate the diameter of the effective one-component sphere |
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90 | Variable r3,mu,sig,diam |
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91 | sig = w[2] //polydispersity |
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92 | mu = ln(w[1]) //ln of mean radius |
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93 | r3 = exp(3*mu + 9/2*sig^2) // <R^3> calculated directly for log-normal distr. |
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94 | |
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95 | diam = 2*(r3)^(1/3) |
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96 | |
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97 | |
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98 | //setup structure factor coefficient wave |
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99 | Make/O/D/N=2 struct_lns_HS |
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100 | struct_lns_HS[0] = diam/2 |
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101 | struct_lns_HS[1] = w[0] |
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102 | |
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103 | //calculate each and combine |
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104 | Duplicate/O xw tmp_lns_HS_PQ,tmp_lns_HS_SQ |
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105 | LogNormalSphere(form_lns_HS,tmp_lns_HS_PQ,xw) |
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106 | HardSphereStruct(struct_lns_HS,tmp_lns_HS_SQ,xw) |
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107 | yw = tmp_lns_HS_PQ *tmp_lns_HS_SQ |
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108 | yw *= w[0] |
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109 | yw += w[5] |
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110 | |
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111 | //cleanup waves |
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112 | // Killwaves/Z form_lns_HS,struct_lns_HS |
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113 | |
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114 | return (0) |
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115 | End |
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116 | |
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117 | ///////////////////////////////////////// |
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118 | Proc PlotLogNormalSphere_SW(num,qmin,qmax) |
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119 | Variable num=128,qmin=0.001,qmax=0.7 |
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120 | Prompt num "Enter number of data points for model: " |
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121 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
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122 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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123 | |
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124 | Make/O/D/N=(num) xwave_lns_SW,ywave_lns_SW |
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125 | xwave_lns_SW = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) ) |
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126 | Make/O/D coef_lns_SW = {0.01,60,0.2,1e-6,3e-6,1.0,1.2,0.001} |
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127 | make/O/T parameters_lns_SW = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","well depth (kT)","well width (diam.)","bkg (cm-1 sr-1)"} |
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128 | Edit parameters_lns_SW,coef_lns_SW |
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129 | |
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130 | Variable/G root:g_lns_SW |
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131 | g_lns_SW := LogNormalSphere_SW(coef_lns_SW,ywave_lns_SW,xwave_lns_SW) |
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132 | Display ywave_lns_SW vs xwave_lns_SW |
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133 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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134 | Label bottom "q (A\\S-1\\M)" |
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135 | Label left "Intensity (cm\\S-1\\M)" |
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136 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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137 | |
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138 | AddModelToStrings("LogNormalSphere_SW","coef_lns_SW","parameters_lns_SW","lns_SW") |
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139 | End |
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140 | |
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141 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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142 | Proc PlotSmearedLogNormalSphere_SW(str) |
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143 | String str |
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144 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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145 | |
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146 | // if any of the resolution waves are missing => abort |
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147 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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148 | Abort |
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149 | endif |
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150 | |
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151 | SetDataFolder $("root:"+str) |
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152 | |
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153 | // Setup parameter table for model function |
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154 | Make/O/D smear_coef_lns_SW = {0.01,60,0.2,1e-6,3e-6,1.0,1.2,0.001} |
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155 | make/o/t smear_parameters_lns_SW = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","well depth (kT)","well width (diam.)","bkg (cm-1 sr-1)"} |
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156 | Edit smear_parameters_lns_SW,smear_coef_lns_SW |
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157 | |
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158 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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159 | // make extra copy of experimental q-values for easy plotting |
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160 | Duplicate/O $(str+"_q") smeared_lns_SW,smeared_qvals |
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161 | SetScale d,0,0,"1/cm",smeared_lns_SW |
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162 | |
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163 | Variable/G gs_lns_SW=0 |
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164 | gs_lns_SW := fSmearedLogNormalSphere_SW(smear_coef_lns_SW,smeared_lns_SW,smeared_qvals) //this wrapper fills the STRUCT |
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165 | |
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166 | Display smeared_lns_SW vs smeared_qvals |
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167 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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168 | Label bottom "q (A\\S-1\\M)" |
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169 | Label left "Intensity (cm\\S-1\\M)" |
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170 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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171 | |
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172 | SetDataFolder root: |
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173 | AddModelToStrings("SmearedLogNormalSphere_SW","smear_coef_lns_SW","smear_parameters_lns_SW","lns_SW") |
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174 | End |
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175 | |
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176 | |
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177 | Function LogNormalSphere_SW(w,yw,xw) : FitFunc |
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178 | Wave w,yw,xw |
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179 | |
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180 | Variable inten |
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181 | |
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182 | //setup form factor coefficient wave |
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183 | Make/O/D/N=6 form_lns_SW |
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184 | form_lns_SW[0] = 1 |
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185 | form_lns_SW[1] = w[1] |
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186 | form_lns_SW[2] = w[2] |
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187 | form_lns_SW[3] = w[3] |
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188 | form_lns_SW[4] = w[4] |
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189 | form_lns_SW[5] = 0 |
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190 | |
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191 | //calculate the diameter of the effective one-component sphere |
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192 | Variable r3,mu,sig,diam |
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193 | sig = w[2] //polydispersity |
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194 | mu = ln(w[1]) //ln of mean radius |
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195 | r3 = exp(3*mu + 9/2*sig^2) // <R^3> calculated directly for log-normal distr. |
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196 | |
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197 | diam = 2*(r3)^(1/3) |
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198 | |
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199 | //setup structure factor coefficient wave |
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200 | Make/O/D/N=4 struct_lns_SW |
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201 | struct_lns_SW[0] = diam/2 |
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202 | struct_lns_SW[1] = w[0] |
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203 | struct_lns_SW[2] = w[5] |
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204 | struct_lns_SW[3] = w[6] |
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205 | |
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206 | //calculate each and combine |
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207 | Duplicate/O xw tmp_lns_SW_PQ,tmp_lns_SW_SQ |
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208 | LogNormalSphere(form_lns_SW,tmp_lns_SW_PQ,xw) |
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209 | SquareWellStruct(struct_lns_SW,tmp_lns_SW_SQ,xw) |
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210 | yw = tmp_lns_SW_PQ * tmp_lns_SW_SQ |
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211 | yw *= w[0] |
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212 | yw += w[7] |
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213 | |
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214 | //cleanup waves |
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215 | // Killwaves/Z form_lns_SW,struct_lns_SW |
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216 | |
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217 | return (0) |
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218 | End |
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219 | |
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220 | |
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221 | ///////////////////////////////////////// |
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222 | Proc PlotLogNormalSphere_SC(num,qmin,qmax) |
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223 | Variable num=256,qmin=0.001,qmax=0.7 |
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224 | Prompt num "Enter number of data points for model: " |
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225 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
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226 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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227 | |
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228 | if(!DataFolderExists(":HayPenMSA")) |
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229 | NewDataFolder :HayPenMSA |
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230 | endif |
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231 | Make/O/D/N=17 :HayPenMSA:gMSAWave |
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232 | |
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233 | Make/O/D/N=(num) xwave_lns_SC,ywave_lns_SC |
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234 | xwave_lns_SC = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) ) |
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235 | Make/O/D coef_lns_SC = {0.01,60,0.2,1e-6,3e-6,20,0,298,78,0.001} |
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236 | make/O/T parameters_lns_SC = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","bkg (cm-1 sr-1)"} |
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237 | Edit parameters_lns_SC,coef_lns_SC |
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238 | |
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239 | Variable/G root:g_lns_SC |
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240 | g_lns_SC := LogNormalSphere_SC(coef_lns_SC,ywave_lns_SC,xwave_lns_SC) |
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241 | Display ywave_lns_SC vs xwave_lns_SC |
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242 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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243 | Label bottom "q (A\\S-1\\M)" |
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244 | Label left "Intensity (cm\\S-1\\M)" |
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245 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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246 | |
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247 | AddModelToStrings("LogNormalSphere_SC","coef_lns_SC","parameters_lns_SC","lns_SC") |
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248 | End |
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249 | |
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250 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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251 | Proc PlotSmearedLogNormalSphere_SC(str) |
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252 | String str |
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253 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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254 | |
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255 | // if any of the resolution waves are missing => abort |
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256 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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257 | Abort |
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258 | endif |
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259 | |
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260 | SetDataFolder $("root:"+str) |
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261 | |
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262 | if(!DataFolderExists(":HayPenMSA")) |
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263 | NewDataFolder :HayPenMSA |
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264 | endif |
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265 | Make/O/D/N=17 :HayPenMSA:gMSAWave |
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266 | |
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267 | // Setup parameter table for model function |
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268 | Make/O/D smear_coef_lns_SC = {0.01,60,0.2,1e-6,3e-6,20,0,298,78,0.001} |
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269 | make/o/t smear_parameters_lns_SC = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","bkg (cm-1 sr-1)"} |
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270 | Edit smear_parameters_lns_SC,smear_coef_lns_SC |
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271 | |
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272 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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273 | // make extra copy of experimental q-values for easy plotting |
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274 | Duplicate/O $(str+"_q") smeared_lns_SC,smeared_qvals |
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275 | SetScale d,0,0,"1/cm",smeared_lns_SC |
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276 | |
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277 | Variable/G gs_lns_SC=0 |
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278 | gs_lns_SC := fSmearedLogNormalSphere_SC(smear_coef_lns_SC,smeared_lns_SC,smeared_qvals) //this wrapper fills the STRUCT |
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279 | |
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280 | Display smeared_lns_SC vs smeared_qvals |
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281 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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282 | Label bottom "q (A\\S-1\\M)" |
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283 | Label left "Intensity (cm\\S-1\\M)" |
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284 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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285 | |
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286 | SetDataFolder root: |
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287 | AddModelToStrings("SmearedLogNormalSphere_SC","smear_coef_lns_SC","smear_parameters_lns_SC","lns_SC") |
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288 | End |
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289 | |
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290 | |
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291 | |
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292 | Function LogNormalSphere_SC(w,yw,xw) : FitFunc |
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293 | Wave w,yw,xw |
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294 | |
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295 | Variable inten |
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296 | |
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297 | //setup form factor coefficient wave |
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298 | Make/O/D/N=6 form_lns_SC |
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299 | form_lns_SC[0] = 1 |
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300 | form_lns_SC[1] = w[1] |
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301 | form_lns_SC[2] = w[2] |
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302 | form_lns_SC[3] = w[3] |
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303 | form_lns_SC[4] = w[4] |
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304 | form_lns_SC[5] = 0 |
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305 | |
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306 | //calculate the diameter of the effective one-component sphere |
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307 | Variable r3,mu,sig,diam |
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308 | sig = w[2] //polydispersity |
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309 | mu = ln(w[1]) //ln of mean radius |
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310 | r3 = exp(3*mu + 9/2*sig^2) // <R^3> calculated directly for log-normal distr. |
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311 | |
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312 | diam = 2*(r3)^(1/3) |
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313 | |
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314 | //setup structure factor coefficient wave |
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315 | Make/O/D/N=6 struct_lns_SC |
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316 | struct_lns_SC[0] = diam |
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317 | struct_lns_SC[1] = w[5] |
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318 | struct_lns_SC[2] = w[0] |
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319 | struct_lns_SC[3] = w[7] |
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320 | struct_lns_SC[4] = w[6] |
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321 | struct_lns_SC[5] = w[8] |
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322 | |
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323 | //calculate each and combine |
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324 | Duplicate/O xw tmp_lns_SC_PQ,tmp_lns_SC_SQ |
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325 | LogNormalSphere(form_lns_SC,tmp_lns_SC_PQ,xw) |
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326 | HayterPenfoldMSA(struct_lns_SC,tmp_lns_SC_SQ,xw) |
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327 | yw = tmp_lns_SC_PQ * tmp_lns_SC_SQ |
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328 | yw *= w[0] |
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329 | yw += w[9] |
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330 | |
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331 | //cleanup waves |
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332 | // Killwaves/Z form_lns_SC,struct_lns_SC |
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333 | |
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334 | return (0) |
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335 | End |
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336 | |
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337 | ///////////////////////////////////////// |
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338 | Proc PlotLogNormalSphere_SHS(num,qmin,qmax) |
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339 | Variable num=256,qmin=0.001,qmax=0.7 |
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340 | Prompt num "Enter number of data points for model: " |
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341 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
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342 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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343 | |
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344 | Make/O/D/N=(num) xwave_lns_SHS,ywave_lns_SHS |
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345 | xwave_lns_SHS = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) ) |
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346 | Make/O/D coef_lns_SHS = {0.01,60,0.2,1e-6,3e-6,0.05,0.2,0.001} |
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347 | make/O/T parameters_lns_SHS = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","perturbation parameter (0.1)","stickiness, tau","bkg (cm-1 sr-1)"} |
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348 | Edit parameters_lns_SHS,coef_lns_SHS |
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349 | |
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350 | Variable/G root:g_lns_SHS |
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351 | g_lns_SHS := LogNormalSphere_SHS(coef_lns_SHS,ywave_lns_SHS,xwave_lns_SHS) |
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352 | Display ywave_lns_SHS vs xwave_lns_SHS |
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353 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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354 | Label bottom "q (A\\S-1\\M)" |
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355 | Label left "Intensity (cm\\S-1\\M)" |
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356 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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357 | |
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358 | AddModelToStrings("LogNormalSphere_SHS","coef_lns_SHS","parameters_lns_SHS","lns_SHS") |
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359 | End |
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360 | |
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361 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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362 | Proc PlotSmearedLogNormalSphere_SHS(str) |
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363 | String str |
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364 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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365 | |
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366 | // if any of the resolution waves are missing => abort |
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367 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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368 | Abort |
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369 | endif |
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370 | |
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371 | SetDataFolder $("root:"+str) |
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372 | |
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373 | // Setup parameter table for model function |
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374 | Make/O/D smear_coef_lns_SHS = {0.01,60,0.2,1e-6,3e-6,0.05,0.2,0.001} |
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375 | make/o/t smear_parameters_lns_SHS = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","perturbation parameter (0.1)","stickiness, tau","bkg (cm-1 sr-1)"} |
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376 | Edit smear_parameters_lns_SHS,smear_coef_lns_SHS |
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377 | |
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378 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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379 | // make extra copy of experimental q-values for easy plotting |
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380 | Duplicate/O $(str+"_q") smeared_lns_SHS,smeared_qvals |
---|
381 | SetScale d,0,0,"1/cm",smeared_lns_SHS |
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382 | |
---|
383 | Variable/G gs_lns_SHS=0 |
---|
384 | gs_lns_SHS := fSmearedLogNormalSphere_SHS(smear_coef_lns_SHS,smeared_lns_SHS,smeared_qvals) //this wrapper fills the STRUCT |
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385 | |
---|
386 | Display smeared_lns_SHS vs smeared_qvals |
---|
387 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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388 | Label bottom "q (A\\S-1\\M)" |
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389 | Label left "Intensity (cm\\S-1\\M)" |
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390 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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391 | |
---|
392 | SetDataFolder root: |
---|
393 | AddModelToStrings("SmearedLogNormalSphere_SHS","smear_coef_lns_SHS","smear_parameters_lns_SHS","lns_SHS") |
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394 | End |
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395 | |
---|
396 | |
---|
397 | Function LogNormalSphere_SHS(w,yw,xw) : FitFunc |
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398 | Wave w,yw,xw |
---|
399 | |
---|
400 | Variable inten |
---|
401 | |
---|
402 | //setup form factor coefficient wave |
---|
403 | Make/O/D/N=6 form_lns_SHS |
---|
404 | form_lns_SHS[0] = 1 |
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405 | form_lns_SHS[1] = w[1] |
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406 | form_lns_SHS[2] = w[2] |
---|
407 | form_lns_SHS[3] = w[3] |
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408 | form_lns_SHS[4] = w[4] |
---|
409 | form_lns_SHS[5] = 0 |
---|
410 | |
---|
411 | //calculate the diameter of the effective one-component sphere |
---|
412 | Variable r3,mu,sig,diam |
---|
413 | sig = w[2] //polydispersity |
---|
414 | mu = ln(w[1]) //ln of mean radius |
---|
415 | r3 = exp(3*mu + 9/2*sig^2) // <R^3> calculated directly for log-normal distr. |
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416 | |
---|
417 | diam = 2*(r3)^(1/3) |
---|
418 | |
---|
419 | //setup structure factor coefficient wave |
---|
420 | Make/O/D/N=4 struct_lns_SHS |
---|
421 | struct_lns_SHS[0] = diam/2 |
---|
422 | struct_lns_SHS[1] = w[0] |
---|
423 | struct_lns_SHS[2] = w[5] |
---|
424 | struct_lns_SHS[3] = w[6] |
---|
425 | |
---|
426 | //calculate each and combine |
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427 | Duplicate/O xw tmp_lns_SHS_PQ,tmp_lns_SHS_SQ |
---|
428 | LogNormalSphere(form_lns_SHS,tmp_lns_SHS_PQ,xw) |
---|
429 | StickyHS_Struct(struct_lns_SHS,tmp_lns_SHS_SQ,xw) |
---|
430 | yw = tmp_lns_SHS_PQ * tmp_lns_SHS_SQ |
---|
431 | yw *= w[0] |
---|
432 | yw += w[7] |
---|
433 | |
---|
434 | //cleanup waves |
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435 | // Killwaves/Z form_lns_SHS,struct_lns_SHS |
---|
436 | |
---|
437 | return (0) |
---|
438 | End |
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439 | |
---|
440 | // two yukawa |
---|
441 | Proc PlotLogNormalSphere_2Y(num,qmin,qmax) |
---|
442 | Variable num=128,qmin=0.001,qmax=0.7 |
---|
443 | Prompt num "Enter number of data points for model: " |
---|
444 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
---|
445 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
---|
446 | |
---|
447 | Make/O/D/N=(num) xwave_lns_2Y,ywave_lns_2Y |
---|
448 | xwave_lns_2Y = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) ) |
---|
449 | Make/O/D coef_lns_2Y = {0.1,60,0.2,1e-6,3e-6,6,10,-1,2,0.001} |
---|
450 | make/O/T parameters_lns_2Y = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","scale, K1","charge, Z1","scale, K2","charge, Z2","bkg (cm-1 sr-1)"} |
---|
451 | Edit parameters_lns_2Y,coef_lns_2Y |
---|
452 | |
---|
453 | Variable/G root:g_lns_2Y |
---|
454 | g_lns_2Y := LogNormalSphere_2Y(coef_lns_2Y,ywave_lns_2Y,xwave_lns_2Y) |
---|
455 | Display ywave_lns_2Y vs xwave_lns_2Y |
---|
456 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
---|
457 | Label bottom "q (A\\S-1\\M)" |
---|
458 | Label left "Intensity (cm\\S-1\\M)" |
---|
459 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
---|
460 | |
---|
461 | AddModelToStrings("LogNormalSphere_2Y","coef_lns_2Y","parameters_lns_2Y","lns_2Y") |
---|
462 | End |
---|
463 | |
---|
464 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
---|
465 | Proc PlotSmearedLogNormalSphere_2Y(str) |
---|
466 | String str |
---|
467 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
---|
468 | |
---|
469 | // if any of the resolution waves are missing => abort |
---|
470 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
---|
471 | Abort |
---|
472 | endif |
---|
473 | |
---|
474 | SetDataFolder $("root:"+str) |
---|
475 | |
---|
476 | // Setup parameter table for model function |
---|
477 | Make/O/D smear_coef_lns_2Y = {0.1,60,0.2,1e-6,3e-6,6,10,-1,2,0.001} |
---|
478 | make/o/t smear_parameters_lns_2Y = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","SLD sphere (A-2)","SLD solvent (A-2)","scale, K1","charge, Z1","scale, K2","charge, Z2","bkg (cm-1 sr-1)"} |
---|
479 | Edit smear_parameters_lns_2Y,smear_coef_lns_2Y |
---|
480 | |
---|
481 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
---|
482 | // make extra copy of experimental q-values for easy plotting |
---|
483 | Duplicate/O $(str+"_q") smeared_lns_2Y,smeared_qvals |
---|
484 | SetScale d,0,0,"1/cm",smeared_lns_2Y |
---|
485 | |
---|
486 | Variable/G gs_lns_2Y=0 |
---|
487 | gs_lns_2Y := fSmearedLogNormalSphere_2Y(smear_coef_lns_2Y,smeared_lns_2Y,smeared_qvals) //this wrapper fills the STRUCT |
---|
488 | |
---|
489 | Display smeared_lns_2Y vs smeared_qvals |
---|
490 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
---|
491 | Label bottom "q (A\\S-1\\M)" |
---|
492 | Label left "Intensity (cm\\S-1\\M)" |
---|
493 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
---|
494 | |
---|
495 | SetDataFolder root: |
---|
496 | AddModelToStrings("SmearedLogNormalSphere_2Y","smear_coef_lns_2Y","smear_parameters_lns_2Y","lns_2Y") |
---|
497 | End |
---|
498 | |
---|
499 | |
---|
500 | Function LogNormalSphere_2Y(w,yw,xw) : FitFunc |
---|
501 | Wave w,yw,xw |
---|
502 | |
---|
503 | Variable inten |
---|
504 | |
---|
505 | //setup form factor coefficient wave |
---|
506 | Make/O/D/N=6 form_lns_2Y |
---|
507 | form_lns_2Y[0] = 1 |
---|
508 | form_lns_2Y[1] = w[1] |
---|
509 | form_lns_2Y[2] = w[2] |
---|
510 | form_lns_2Y[3] = w[3] |
---|
511 | form_lns_2Y[4] = w[4] |
---|
512 | form_lns_2Y[5] = 0 |
---|
513 | |
---|
514 | //calculate the diameter of the effective one-component sphere |
---|
515 | Variable r3,mu,sig,diam |
---|
516 | sig = w[2] //polydispersity |
---|
517 | mu = ln(w[1]) //ln of mean radius |
---|
518 | r3 = exp(3*mu + 9/2*sig^2) // <R^3> calculated directly for log-normal distr. |
---|
519 | |
---|
520 | diam = 2*(r3)^(1/3) |
---|
521 | |
---|
522 | |
---|
523 | //setup structure factor coefficient wave |
---|
524 | Make/O/D/N=6 struct_lns_2Y |
---|
525 | struct_lns_2Y[0] = w[0] |
---|
526 | struct_lns_2Y[1] = diam/2 |
---|
527 | struct_lns_2Y[2] = w[5] |
---|
528 | struct_lns_2Y[3] = w[6] |
---|
529 | struct_lns_2Y[4] = w[7] |
---|
530 | struct_lns_2Y[5] = w[8] |
---|
531 | |
---|
532 | //calculate each and combine |
---|
533 | Duplicate/O xw tmp_lns_2Y_PQ,tmp_lns_2Y_SQ |
---|
534 | LogNormalSphere(form_lns_2Y,tmp_lns_2Y_PQ,xw) |
---|
535 | TwoYukawa(struct_lns_2Y,tmp_lns_2Y_SQ,xw) |
---|
536 | yw = tmp_lns_2Y_PQ *tmp_lns_2Y_SQ |
---|
537 | yw *= w[0] |
---|
538 | yw += w[9] |
---|
539 | |
---|
540 | //cleanup waves |
---|
541 | // Killwaves/Z form_lns_2Y,struct_lns_2Y |
---|
542 | |
---|
543 | return (0) |
---|
544 | End |
---|
545 | |
---|
546 | |
---|
547 | // this is all there is to the smeared calculation! |
---|
548 | Function SmearedLogNormalSphere_HS(s) : FitFunc |
---|
549 | Struct ResSmearAAOStruct &s |
---|
550 | |
---|
551 | // the name of your unsmeared model (AAO) is the first argument |
---|
552 | Smear_Model_20(LogNormalSphere_HS,s.coefW,s.xW,s.yW,s.resW) |
---|
553 | |
---|
554 | return(0) |
---|
555 | End |
---|
556 | |
---|
557 | // this is all there is to the smeared calculation! |
---|
558 | Function SmearedLogNormalSphere_SW(s) : FitFunc |
---|
559 | Struct ResSmearAAOStruct &s |
---|
560 | |
---|
561 | // the name of your unsmeared model (AAO) is the first argument |
---|
562 | Smear_Model_20(LogNormalSphere_SW,s.coefW,s.xW,s.yW,s.resW) |
---|
563 | |
---|
564 | return(0) |
---|
565 | End |
---|
566 | |
---|
567 | // this is all there is to the smeared calculation! |
---|
568 | Function SmearedLogNormalSphere_SC(s) : FitFunc |
---|
569 | Struct ResSmearAAOStruct &s |
---|
570 | |
---|
571 | // the name of your unsmeared model (AAO) is the first argument |
---|
572 | Smear_Model_20(LogNormalSphere_SC,s.coefW,s.xW,s.yW,s.resW) |
---|
573 | |
---|
574 | return(0) |
---|
575 | End |
---|
576 | |
---|
577 | // this is all there is to the smeared calculation! |
---|
578 | Function SmearedLogNormalSphere_SHS(s) : FitFunc |
---|
579 | Struct ResSmearAAOStruct &s |
---|
580 | |
---|
581 | // the name of your unsmeared model (AAO) is the first argument |
---|
582 | Smear_Model_20(LogNormalSphere_SHS,s.coefW,s.xW,s.yW,s.resW) |
---|
583 | |
---|
584 | return(0) |
---|
585 | End |
---|
586 | |
---|
587 | // this is all there is to the smeared calculation! |
---|
588 | Function SmearedLogNormalSphere_2Y(s) : FitFunc |
---|
589 | Struct ResSmearAAOStruct &s |
---|
590 | |
---|
591 | // the name of your unsmeared model (AAO) is the first argument |
---|
592 | Smear_Model_20(LogNormalSphere_2Y,s.coefW,s.xW,s.yW,s.resW) |
---|
593 | |
---|
594 | return(0) |
---|
595 | End |
---|
596 | |
---|
597 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
598 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
599 | // |
---|
600 | // used only for the dependency, not for fitting |
---|
601 | // |
---|
602 | Function fSmearedLogNormalSphere_HS(coefW,yW,xW) |
---|
603 | Wave coefW,yW,xW |
---|
604 | |
---|
605 | String str = getWavesDataFolder(yW,0) |
---|
606 | String DF="root:"+str+":" |
---|
607 | |
---|
608 | WAVE resW = $(DF+str+"_res") |
---|
609 | |
---|
610 | STRUCT ResSmearAAOStruct fs |
---|
611 | WAVE fs.coefW = coefW |
---|
612 | WAVE fs.yW = yW |
---|
613 | WAVE fs.xW = xW |
---|
614 | WAVE fs.resW = resW |
---|
615 | |
---|
616 | Variable err |
---|
617 | err = SmearedLogNormalSphere_HS(fs) |
---|
618 | |
---|
619 | return (0) |
---|
620 | End |
---|
621 | |
---|
622 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
623 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
624 | // |
---|
625 | // used only for the dependency, not for fitting |
---|
626 | // |
---|
627 | Function fSmearedLogNormalSphere_SW(coefW,yW,xW) |
---|
628 | Wave coefW,yW,xW |
---|
629 | |
---|
630 | String str = getWavesDataFolder(yW,0) |
---|
631 | String DF="root:"+str+":" |
---|
632 | |
---|
633 | WAVE resW = $(DF+str+"_res") |
---|
634 | |
---|
635 | STRUCT ResSmearAAOStruct fs |
---|
636 | WAVE fs.coefW = coefW |
---|
637 | WAVE fs.yW = yW |
---|
638 | WAVE fs.xW = xW |
---|
639 | WAVE fs.resW = resW |
---|
640 | |
---|
641 | Variable err |
---|
642 | err = SmearedLogNormalSphere_SW(fs) |
---|
643 | |
---|
644 | return (0) |
---|
645 | End |
---|
646 | |
---|
647 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
648 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
649 | // |
---|
650 | // used only for the dependency, not for fitting |
---|
651 | // |
---|
652 | Function fSmearedLogNormalSphere_SC(coefW,yW,xW) |
---|
653 | Wave coefW,yW,xW |
---|
654 | |
---|
655 | String str = getWavesDataFolder(yW,0) |
---|
656 | String DF="root:"+str+":" |
---|
657 | |
---|
658 | WAVE resW = $(DF+str+"_res") |
---|
659 | |
---|
660 | STRUCT ResSmearAAOStruct fs |
---|
661 | WAVE fs.coefW = coefW |
---|
662 | WAVE fs.yW = yW |
---|
663 | WAVE fs.xW = xW |
---|
664 | WAVE fs.resW = resW |
---|
665 | |
---|
666 | Variable err |
---|
667 | err = SmearedLogNormalSphere_SC(fs) |
---|
668 | |
---|
669 | return (0) |
---|
670 | End |
---|
671 | |
---|
672 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
673 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
674 | // |
---|
675 | // used only for the dependency, not for fitting |
---|
676 | // |
---|
677 | Function fSmearedLogNormalSphere_SHS(coefW,yW,xW) |
---|
678 | Wave coefW,yW,xW |
---|
679 | |
---|
680 | String str = getWavesDataFolder(yW,0) |
---|
681 | String DF="root:"+str+":" |
---|
682 | |
---|
683 | WAVE resW = $(DF+str+"_res") |
---|
684 | |
---|
685 | STRUCT ResSmearAAOStruct fs |
---|
686 | WAVE fs.coefW = coefW |
---|
687 | WAVE fs.yW = yW |
---|
688 | WAVE fs.xW = xW |
---|
689 | WAVE fs.resW = resW |
---|
690 | |
---|
691 | Variable err |
---|
692 | err = SmearedLogNormalSphere_SHS(fs) |
---|
693 | |
---|
694 | return (0) |
---|
695 | End |
---|
696 | |
---|
697 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
698 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
699 | // |
---|
700 | // used only for the dependency, not for fitting |
---|
701 | // |
---|
702 | Function fSmearedLogNormalSphere_2Y(coefW,yW,xW) |
---|
703 | Wave coefW,yW,xW |
---|
704 | |
---|
705 | String str = getWavesDataFolder(yW,0) |
---|
706 | String DF="root:"+str+":" |
---|
707 | |
---|
708 | WAVE resW = $(DF+str+"_res") |
---|
709 | |
---|
710 | STRUCT ResSmearAAOStruct fs |
---|
711 | WAVE fs.coefW = coefW |
---|
712 | WAVE fs.yW = yW |
---|
713 | WAVE fs.xW = xW |
---|
714 | WAVE fs.resW = resW |
---|
715 | |
---|
716 | Variable err |
---|
717 | err = SmearedLogNormalSphere_2Y(fs) |
---|
718 | |
---|
719 | return (0) |
---|
720 | End |
---|