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 | // |
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6 | // this function is for the form factor of a with some |
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7 | // number of shells around a central core (currently 1-2-3) |
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8 | // |
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9 | // monodisperse and polydisperse (and smeared) versions are included |
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10 | // - for the polydisperse models, only polydispersity of the core is taken |
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11 | // into account, and done numerically. for a Schulz distribution, this |
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12 | // should be possible to do analytically, whith a great savings in computation |
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13 | // time. |
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14 | // |
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15 | // It may also be useful to think of scenarios where the layers as well are |
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16 | // polydisperse - to break up the very regular spacing of the layers, which |
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17 | // is not a very natural structure. |
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18 | // |
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19 | // 03 MAR 04 SRK |
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20 | //////////////////////////////////////////////// |
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21 | |
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22 | //this macro sets up all the necessary parameters and waves that are |
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23 | //needed to calculate the model function. |
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24 | // |
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25 | Macro PlotOneShell(num,qmin,qmax) |
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26 | Variable num=200, qmin=0.001, qmax=0.7 |
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27 | Prompt num "Enter number of data points for model: " |
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28 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
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29 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
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30 | // |
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31 | Make/O/D/n=(num) xwave_OneShell, ywave_OneShell |
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32 | xwave_OneShell = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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33 | Make/O/D coef_OneShell = {1.,60,6.4e-6,10,1e-6,6.4e-6,0.001} |
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34 | make/o/t parameters_OneShell = {"scale","core radius (A)","Core SLD (A-2)","Shell thickness (A)","Shell SLD (A-2)","Solvent SLD (A-2)","bkg (cm-1)"} |
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35 | Edit parameters_OneShell, coef_OneShell |
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36 | |
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37 | Variable/G root:g_OneShell |
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38 | g_OneShell := OneShell(coef_OneShell, ywave_OneShell, xwave_OneShell) |
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39 | Display ywave_OneShell vs xwave_OneShell |
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40 | ModifyGraph marker=29, msize=2, mode=4 |
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41 | ModifyGraph log=1,grid=1,mirror=2 |
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42 | Label bottom "q (\\S-1\\M) " |
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43 | Label left "I(q) (cm\\S-1\\M)" |
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44 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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45 | |
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46 | AddModelToStrings("OneShell","coef_OneShell","OneShell") |
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47 | // |
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48 | End |
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49 | |
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50 | Macro PlotTwoShell(num,qmin,qmax) |
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51 | Variable num=200, qmin=0.001, qmax=0.7 |
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52 | Prompt num "Enter number of data points for model: " |
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53 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
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54 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
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55 | // |
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56 | Make/O/D/n=(num) xwave_TwoShell, ywave_TwoShell |
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57 | xwave_TwoShell = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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58 | Make/O/D coef_TwoShell = {1.,60,6.4e-6,10,1e-6,10,2e-6,6.4e-6,0.001} |
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59 | make/o/t parameters_TwoShell = {"scale","core radius (A)","Core SLD (A-2)","Shell 1 thickness","Shell 1 SLD (A-2)","Shell 2 thickness","Shell 2 SLD (A-2)","Solvent SLD (A-2)","bkg (cm-1)"} |
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60 | Edit parameters_TwoShell, coef_TwoShell |
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61 | |
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62 | Variable/G root:g_TwoShell |
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63 | g_TwoShell := TwoShell(coef_TwoShell, ywave_TwoShell, xwave_TwoShell) |
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64 | Display ywave_TwoShell vs xwave_TwoShell |
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65 | ModifyGraph marker=29, msize=2, mode=4 |
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66 | ModifyGraph log=1,grid=1,mirror=2 |
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67 | Label bottom "q (\\S-1\\M) " |
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68 | Label left "I(q) (cm\\S-1\\M)" |
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69 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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70 | |
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71 | AddModelToStrings("TwoShell","coef_TwoShell","TwoShell") |
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72 | // |
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73 | End |
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74 | |
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75 | Macro PlotThreeShell(num,qmin,qmax) |
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76 | Variable num=200, qmin=0.001, qmax=0.7 |
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77 | Prompt num "Enter number of data points for model: " |
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78 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
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79 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
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80 | // |
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81 | Make/O/D/n=(num) xwave_ThreeShell, ywave_ThreeShell |
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82 | xwave_ThreeShell = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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83 | Make/O/D coef_ThreeShell ={1.,60,6.4e-6,10,1e-6,10,2e-6,6.4e-6,0.001} |
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84 | make/o/t parameters_ThreeShell = {"scale","core radius (A)","Core SLD (A-2)","Shell 1 thickness","Shell 1 SLD (A-2)","Shell 2 thickness","Shell 2 SLD (A-2)","Solvent SLD (A-2)","bkg (cm-1)"} |
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85 | Edit parameters_ThreeShell, coef_ThreeShell |
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86 | |
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87 | Variable/G root:g_ThreeShell |
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88 | g_ThreeShell := ThreeShell(coef_ThreeShell, ywave_ThreeShell, xwave_ThreeShell) |
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89 | Display ywave_ThreeShell vs xwave_ThreeShell |
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90 | ModifyGraph marker=29, msize=2, mode=4 |
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91 | ModifyGraph log=1,grid=1,mirror=2 |
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92 | Label bottom "q (\\S-1\\M) " |
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93 | Label left "I(q) (cm\\S-1\\M)" |
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94 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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95 | |
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96 | AddModelToStrings("ThreeShell","coef_ThreeShell","ThreeShell") |
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97 | // |
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98 | End |
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99 | |
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100 | Macro PlotFourShell(num,qmin,qmax) |
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101 | Variable num=200, qmin=0.001, qmax=0.7 |
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102 | Prompt num "Enter number of data points for model: " |
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103 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
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104 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
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105 | // |
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106 | Make/O/D/n=(num) xwave_FourShell, ywave_FourShell |
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107 | xwave_FourShell = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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108 | Make/O/D coef_FourShell ={1.,60,6.4e-6,10,1e-6,10,2e-6,5,3e-6,10,4e-6,6.4e-6,0.001} |
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109 | make/o/t parameters_FourShell = {"scale","core radius (A)","Core SLD (A-2)","Shell 1 thickness","Shell 1 SLD (A-2)","Shell 2 thickness","Shell 2 SLD (A-2)","Shell 3 thickness","Shell 3 SLD (A-2)","Shell 4 thickness","Shell 4 SLD (A-2)","Solvent SLD (A-2)","bkg (cm-1)"} |
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110 | Edit parameters_FourShell, coef_FourShell |
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111 | |
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112 | Variable/G root:g_FourShell |
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113 | g_FourShell := FourShell(coef_FourShell, ywave_FourShell, xwave_FourShell) |
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114 | Display ywave_FourShell vs xwave_FourShell |
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115 | ModifyGraph marker=29, msize=2, mode=4 |
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116 | ModifyGraph log=1,grid=1,mirror=2 |
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117 | Label bottom "q (\\S-1\\M) " |
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118 | Label left "I(q) (cm\\S-1\\M)" |
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119 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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120 | |
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121 | AddModelToStrings("FourShell","coef_FourShell","FourShell") |
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122 | // |
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123 | End |
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124 | |
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125 | |
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126 | |
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127 | |
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128 | // |
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129 | //this macro sets up all the necessary parameters and waves that are |
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130 | //needed to calculate the smeared model function. |
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131 | // |
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132 | //no input parameters are necessary, it MUST use the experimental q-values |
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133 | // from the experimental data read in from an AVE/QSIG data file |
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134 | //////////////////////////////////////////////////// |
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135 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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136 | Macro PlotSmearedOneShell(str) |
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137 | String str |
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138 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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139 | |
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140 | // if any of the resolution waves are missing => abort |
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141 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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142 | Abort |
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143 | endif |
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144 | |
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145 | SetDataFolder $("root:"+str) |
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146 | |
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147 | // Setup parameter table for model function |
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148 | Make/O/D smear_coef_OneShell = {1.,60,6.4e-6,10,1e-6,6.4e-6,0.001} |
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149 | make/o/t smear_parameters_OneShell = {"scale","core radius (A)","Core SLD (A-2)","Shell thickness (A)","Shell SLD (A-2)","Solvent SLD (A-2)","bkg (cm-1)"} |
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150 | Edit smear_parameters_OneShell,smear_coef_OneShell //display parameters in a table |
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151 | |
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152 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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153 | // make extra copy of experimental q-values for easy plotting |
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154 | Duplicate/O $(str+"_q") smeared_OneShell,smeared_qvals |
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155 | SetScale d,0,0,"1/cm",smeared_OneShell |
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156 | |
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157 | Variable/G gs_OneShell=0 |
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158 | gs_OneShell := fSmearedOneShell(smear_coef_OneShell,smeared_OneShell,smeared_qvals) //this wrapper fills the STRUCT |
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159 | |
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160 | Display smeared_OneShell vs smeared_qvals |
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161 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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162 | Label bottom "q (\\S-1\\M)" |
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163 | Label left "I(q) (cm\\S-1\\M)" |
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164 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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165 | |
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166 | SetDataFolder root: |
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167 | AddModelToStrings("SmearedOneShell","smear_coef_OneShell","OneShell") |
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168 | End |
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169 | |
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170 | Macro PlotSmearedTwoShell(str) |
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171 | String str |
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172 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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173 | |
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174 | // if any of the resolution waves are missing => abort |
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175 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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176 | Abort |
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177 | endif |
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178 | |
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179 | SetDataFolder $("root:"+str) |
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180 | |
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181 | // Setup parameter table for model function |
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182 | Make/O/D smear_coef_TwoShell = {1.,60,6.4e-6,10,1e-6,10,2e-6,6.4e-6,0.001} |
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183 | make/o/t smear_parameters_TwoShell = {"scale","core radius (A)","Core SLD (A-2)","Shell 1 thickness","Shell 1 SLD (A-2)","Shell 2 thickness","Shell 2 SLD (A-2)","Solvent SLD (A-2)","bkg (cm-1)"} |
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184 | Edit smear_parameters_TwoShell,smear_coef_TwoShell //display parameters in a table |
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185 | |
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186 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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187 | // make extra copy of experimental q-values for easy plotting |
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188 | Duplicate/O $(str+"_q") smeared_TwoShell,smeared_qvals |
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189 | SetScale d,0,0,"1/cm",smeared_TwoShell |
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190 | |
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191 | Variable/G gs_TwoShell=0 |
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192 | gs_TwoShell := fSmearedTwoShell(smear_coef_TwoShell,smeared_TwoShell,smeared_qvals) //this wrapper fills the STRUCT |
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193 | |
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194 | Display smeared_TwoShell vs smeared_qvals |
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195 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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196 | Label bottom "q (\\S-1\\M)" |
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197 | Label left "I(q) (cm\\S-1\\M)" |
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198 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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199 | |
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200 | SetDataFolder root: |
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201 | AddModelToStrings("SmearedTwoShell","smear_coef_TwoShell","TwoShell") |
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202 | End |
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203 | |
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204 | |
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205 | Macro PlotSmearedThreeShell(str) |
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206 | String str |
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207 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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208 | |
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209 | // if any of the resolution waves are missing => abort |
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210 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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211 | Abort |
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212 | endif |
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213 | |
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214 | SetDataFolder $("root:"+str) |
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215 | |
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216 | // Setup parameter table for model function |
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217 | Make/O/D smear_coef_ThreeShell = {1.,60,6.4e-6,10,1e-6,10,2e-6,5,3e-6,6.4e-6,0.001} |
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218 | make/o/t smear_parameters_ThreeShell = {"scale","core radius (A)","Core SLD (A-2)","Shell 1 thickness","Shell 1 SLD (A-2)","Shell 2 thickness","Shell 2 SLD (A-2)","Shell 3 thickness","Shell 3 SLD (A-2)","Solvent SLD (A-2)","bkg (cm-1)"} |
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219 | Edit smear_parameters_ThreeShell,smear_coef_ThreeShell //display parameters in a table |
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220 | |
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221 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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222 | // make extra copy of experimental q-values for easy plotting |
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223 | Duplicate/O $(str+"_q") smeared_ThreeShell,smeared_qvals |
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224 | SetScale d,0,0,"1/cm",smeared_ThreeShell |
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225 | |
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226 | Variable/G gs_ThreeShell=0 |
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227 | gs_ThreeShell := fSmearedThreeShell(smear_coef_ThreeShell,smeared_ThreeShell,smeared_qvals) //this wrapper fills the STRUCT |
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228 | |
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229 | Display smeared_ThreeShell vs smeared_qvals |
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230 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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231 | Label bottom "q (\\S-1\\M)" |
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232 | Label left "I(q) (cm\\S-1\\M)" |
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233 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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234 | |
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235 | SetDataFolder root: |
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236 | AddModelToStrings("SmearedThreeShell","smear_coef_ThreeShell","ThreeShell") |
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237 | End |
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238 | |
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239 | Macro PlotSmearedFourShell(str) |
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240 | String str |
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241 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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242 | |
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243 | // if any of the resolution waves are missing => abort |
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244 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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245 | Abort |
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246 | endif |
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247 | |
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248 | SetDataFolder $("root:"+str) |
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249 | |
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250 | // Setup parameter table for model function |
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251 | Make/O/D smear_coef_FourShell = {1.,60,6.4e-6,10,1e-6,10,2e-6,5,3e-6,10,4e-6,6.4e-6,0.001} |
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252 | make/o/t smear_parameters_FourShell = {"scale","core radius (A)","Core SLD (A-2)","Shell 1 thickness","Shell 1 SLD (A-2)","Shell 2 thickness","Shell 2 SLD (A-2)","Shell 3 thickness","Shell 3 SLD (A-2)","Shell 4 thickness","Shell 4 SLD (A-2)","Solvent SLD (A-2)","bkg (cm-1)"} |
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253 | Edit smear_parameters_FourShell,smear_coef_FourShell //display parameters in a table |
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254 | |
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255 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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256 | // make extra copy of experimental q-values for easy plotting |
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257 | Duplicate/O $(str+"_q") smeared_FourShell,smeared_qvals |
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258 | SetScale d,0,0,"1/cm",smeared_FourShell |
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259 | |
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260 | Variable/G gs_FourShell=0 |
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261 | gs_FourShell := fSmearedFourShell(smear_coef_FourShell,smeared_FourShell,smeared_qvals) //this wrapper fills the STRUCT |
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262 | |
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263 | Display smeared_FourShell vs smeared_qvals |
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264 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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265 | Label bottom "q (\\S-1\\M)" |
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266 | Label left "I(q) (cm\\S-1\\M)" |
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267 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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268 | |
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269 | SetDataFolder root: |
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270 | AddModelToStrings("SmearedFourShell","smear_coef_FourShell","FourShell") |
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271 | End |
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272 | |
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273 | |
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274 | // nothing to change here |
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275 | // |
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276 | //AAO version, uses XOP if available |
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277 | // simply calls the original single point calculation with |
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278 | // a wave assignment (this will behave nicely if given point ranges) |
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279 | Function OneShell(cw,yw,xw) : FitFunc |
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280 | Wave cw,yw,xw |
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281 | |
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282 | #if exists("OneShellX") |
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283 | yw = OneShellX(cw,xw) |
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284 | #else |
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285 | yw = fOneShell(cw,xw) |
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286 | #endif |
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287 | return(0) |
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288 | End |
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289 | |
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290 | Function TwoShell(cw,yw,xw) : FitFunc |
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291 | Wave cw,yw,xw |
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292 | |
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293 | #if exists("TwoShellX") |
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294 | yw = TwoShellX(cw,xw) |
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295 | #else |
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296 | yw = fTwoShell(cw,xw) |
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297 | #endif |
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298 | return(0) |
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299 | End |
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300 | |
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301 | Function ThreeShell(cw,yw,xw) : FitFunc |
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302 | Wave cw,yw,xw |
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303 | |
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304 | #if exists("ThreeShellX") |
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305 | yw =ThreeShellX(cw,xw) |
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306 | #else |
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307 | yw = fThreeShell(cw,xw) |
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308 | #endif |
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309 | return(0) |
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310 | End |
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311 | |
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312 | Function FourShell(cw,yw,xw) : FitFunc |
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313 | Wave cw,yw,xw |
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314 | |
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315 | #if exists("FourShellX") |
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316 | yw = FourShellX(cw,xw) |
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317 | #else |
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318 | yw = fFourShell(cw,xw) |
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319 | #endif |
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320 | return(0) |
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321 | End |
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322 | |
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323 | |
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324 | // |
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325 | // unsmeared model calculation |
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326 | // |
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327 | Function fOneShell(w,x) : FitFunc |
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328 | Wave w |
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329 | Variable x |
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330 | |
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331 | // variables are: |
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332 | //[0] scale factor |
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333 | //[1] radius of core [] |
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334 | //[2] SLD of the core [-2] |
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335 | //[3] thickness of the shell [] |
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336 | //[4] SLD of the shell |
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337 | //[5] SLD of the solvent |
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338 | //[6] background [cm-1] |
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339 | |
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340 | // All inputs are in ANGSTROMS |
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341 | //OUTPUT is normalized by the particle volume, and converted to [cm-1] |
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342 | |
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343 | |
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344 | Variable scale,rcore,thick,rhocore,rhoshel,rhosolv,bkg |
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345 | scale = w[0] |
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346 | rcore = w[1] |
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347 | rhocore = w[2] |
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348 | thick = w[3] |
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349 | rhoshel = w[4] |
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350 | rhosolv = w[5] |
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351 | bkg = w[6] |
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352 | |
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353 | // calculates scale *( f^2 + bkg) |
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354 | Variable bes,f,vol,qr,contr,f2 |
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355 | |
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356 | // core first, then add in shell |
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357 | qr=x*rcore |
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358 | contr = rhocore-rhoshel |
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359 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
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360 | vol = 4*pi/3*rcore^3 |
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361 | f = vol*bes*contr |
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362 | //now the shell |
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363 | qr=x*(rcore+thick) |
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364 | contr = rhoshel-rhosolv |
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365 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
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366 | vol = 4*pi/3*(rcore+thick)^3 |
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367 | f += vol*bes*contr |
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368 | |
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369 | // normalize to particle volume and rescale from [-1] to [cm-1] |
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370 | f2 = f*f/vol*1.0e8 |
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371 | |
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372 | //scale if desired |
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373 | f2 *= scale |
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374 | // then add in the background |
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375 | f2 += bkg |
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376 | |
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377 | return (f2) |
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378 | End |
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379 | |
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380 | |
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381 | Function fTwoShell(w,x) : FitFunc |
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382 | Wave w |
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383 | Variable x |
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384 | |
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385 | // variables are: |
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386 | //[0] scale factor |
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387 | //[1] radius of core [] |
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388 | //[2] SLD of the core [-2] |
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389 | //[3] thickness of shell 1 [] |
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390 | //[4] SLD of shell 1 |
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391 | //[5] thickness of shell 2 [] |
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392 | //[6] SLD of shell 2 |
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393 | //[7] SLD of the solvent |
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394 | //[8] background [cm-1] |
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395 | |
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396 | // All inputs are in ANGSTROMS |
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397 | //OUTPUT is normalized by the particle volume, and converted to [cm-1] |
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398 | |
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399 | |
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400 | Variable scale,rcore,thick1,thick2,rhocore,rhoshel1,rhoshel2,rhosolv,bkg |
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401 | scale = w[0] |
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402 | rcore = w[1] |
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403 | rhocore = w[2] |
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404 | thick1 = w[3] |
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405 | rhoshel1 = w[4] |
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406 | thick2 = w[5] |
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407 | rhoshel2 = w[6] |
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408 | rhosolv = w[7] |
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409 | bkg = w[8] |
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410 | |
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411 | // calculates scale *( f^2 + bkg) |
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412 | Variable bes,f,vol,qr,contr,f2 |
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413 | |
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414 | // core first, then add in shells |
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415 | qr=x*rcore |
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416 | contr = rhocore-rhoshel1 |
---|
417 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
418 | vol = 4*pi/3*rcore^3 |
---|
419 | f = vol*bes*contr |
---|
420 | //now the shell (1) |
---|
421 | qr=x*(rcore+thick1) |
---|
422 | contr = rhoshel1-rhoshel2 |
---|
423 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
424 | vol = 4*pi/3*(rcore+thick1)^3 |
---|
425 | f += vol*bes*contr |
---|
426 | //now the shell (2) |
---|
427 | qr=x*(rcore+thick1+thick2) |
---|
428 | contr = rhoshel2-rhosolv |
---|
429 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
430 | vol = 4*pi/3*(rcore+thick1+thick2)^3 |
---|
431 | f += vol*bes*contr |
---|
432 | |
---|
433 | // normalize to particle volume and rescale from [-1] to [cm-1] |
---|
434 | f2 = f*f/vol*1.0e8 |
---|
435 | |
---|
436 | //scale if desired |
---|
437 | f2 *= scale |
---|
438 | // then add in the background |
---|
439 | f2 += bkg |
---|
440 | |
---|
441 | return (f2) |
---|
442 | |
---|
443 | End |
---|
444 | |
---|
445 | Function fThreeShell(w,x) : FitFunc |
---|
446 | Wave w |
---|
447 | Variable x |
---|
448 | |
---|
449 | // variables are: |
---|
450 | //[0] scale factor |
---|
451 | //[1] radius of core [] |
---|
452 | //[2] SLD of the core [-2] |
---|
453 | //[3] thickness of shell 1 [] |
---|
454 | //[4] SLD of shell 1 |
---|
455 | //[5] thickness of shell 2 [] |
---|
456 | //[6] SLD of shell 2 |
---|
457 | //[7] SLD of the solvent |
---|
458 | //[8] background [cm-1] |
---|
459 | |
---|
460 | // All inputs are in ANGSTROMS |
---|
461 | //OUTPUT is normalized by the particle volume, and converted to [cm-1] |
---|
462 | |
---|
463 | |
---|
464 | Variable scale,rcore,thick1,thick2,thick3,rhoshel1,rhoshel2,rhoshel3 |
---|
465 | Variable rhocore,rhosolv,bkg |
---|
466 | scale = w[0] |
---|
467 | rcore = w[1] |
---|
468 | rhocore = w[2] |
---|
469 | thick1 = w[3] |
---|
470 | rhoshel1 = w[4] |
---|
471 | thick2 = w[5] |
---|
472 | rhoshel2 = w[6] |
---|
473 | thick3 = w[7] |
---|
474 | rhoshel3 = w[8] |
---|
475 | rhosolv = w[9] |
---|
476 | bkg = w[10] |
---|
477 | |
---|
478 | // calculates scale *( f^2 + bkg) |
---|
479 | Variable bes,f,vol,qr,contr,f2 |
---|
480 | |
---|
481 | // core first, then add in shells |
---|
482 | qr=x*rcore |
---|
483 | contr = rhocore-rhoshel1 |
---|
484 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
485 | vol = 4*pi/3*rcore^3 |
---|
486 | f = vol*bes*contr |
---|
487 | //now the shell (1) |
---|
488 | qr=x*(rcore+thick1) |
---|
489 | contr = rhoshel1-rhoshel2 |
---|
490 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
491 | vol = 4*pi/3*(rcore+thick1)^3 |
---|
492 | f += vol*bes*contr |
---|
493 | //now the shell (2) |
---|
494 | qr=x*(rcore+thick1+thick2) |
---|
495 | contr = rhoshel2-rhoshel3 |
---|
496 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
497 | vol = 4*pi/3*(rcore+thick1+thick2)^3 |
---|
498 | f += vol*bes*contr |
---|
499 | //now the shell (3) |
---|
500 | qr=x*(rcore+thick1+thick2+thick3) |
---|
501 | contr = rhoshel3-rhosolv |
---|
502 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
503 | vol = 4*pi/3*(rcore+thick1+thick2+thick3)^3 |
---|
504 | f += vol*bes*contr |
---|
505 | |
---|
506 | // normalize to particle volume and rescale from [-1] to [cm-1] |
---|
507 | f2 = f*f/vol*1.0e8 |
---|
508 | |
---|
509 | //scale if desired |
---|
510 | f2 *= scale |
---|
511 | // then add in the background |
---|
512 | f2 += bkg |
---|
513 | |
---|
514 | return (f2) |
---|
515 | End |
---|
516 | |
---|
517 | |
---|
518 | Function fFourShell(w,x) : FitFunc |
---|
519 | Wave w |
---|
520 | Variable x |
---|
521 | |
---|
522 | // variables are: |
---|
523 | //[0] scale factor |
---|
524 | //[1] radius of core [] |
---|
525 | //[2] SLD of the core [-2] |
---|
526 | //[3] thickness of shell 1 [] |
---|
527 | //[4] SLD of shell 1 |
---|
528 | //[5] thickness of shell 2 [] |
---|
529 | //[6] SLD of shell 2 |
---|
530 | //[7] SLD of the solvent |
---|
531 | //[8] background [cm-1] |
---|
532 | |
---|
533 | // All inputs are in ANGSTROMS |
---|
534 | //OUTPUT is normalized by the particle volume, and converted to [cm-1] |
---|
535 | |
---|
536 | |
---|
537 | Variable scale,rcore,thick1,thick2,thick3,thick4 |
---|
538 | Variable rhoshel1,rhoshel2,rhoshel3,rhoshel4 |
---|
539 | Variable rhocore,rhosolv,bkg |
---|
540 | scale = w[0] |
---|
541 | rcore = w[1] |
---|
542 | rhocore = w[2] |
---|
543 | thick1 = w[3] |
---|
544 | rhoshel1 = w[4] |
---|
545 | thick2 = w[5] |
---|
546 | rhoshel2 = w[6] |
---|
547 | thick3 = w[7] |
---|
548 | rhoshel3 = w[8] |
---|
549 | thick4 = w[9] |
---|
550 | rhoshel4 = w[10] |
---|
551 | rhosolv = w[11] |
---|
552 | bkg = w[12] |
---|
553 | |
---|
554 | // calculates scale *( f^2 + bkg) |
---|
555 | Variable bes,f,vol,qr,contr,f2 |
---|
556 | |
---|
557 | // core first, then add in shells |
---|
558 | qr=x*rcore |
---|
559 | contr = rhocore-rhoshel1 |
---|
560 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
561 | vol = 4*pi/3*rcore^3 |
---|
562 | f = vol*bes*contr |
---|
563 | //now the shell (1) |
---|
564 | qr=x*(rcore+thick1) |
---|
565 | contr = rhoshel1-rhoshel2 |
---|
566 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
567 | vol = 4*pi/3*(rcore+thick1)^3 |
---|
568 | f += vol*bes*contr |
---|
569 | //now the shell (2) |
---|
570 | qr=x*(rcore+thick1+thick2) |
---|
571 | contr = rhoshel2-rhoshel3 |
---|
572 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
573 | vol = 4*pi/3*(rcore+thick1+thick2)^3 |
---|
574 | f += vol*bes*contr |
---|
575 | //now the shell (3) |
---|
576 | qr=x*(rcore+thick1+thick2+thick3) |
---|
577 | contr = rhoshel3-rhoshel4 |
---|
578 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
579 | vol = 4*pi/3*(rcore+thick1+thick2+thick3)^3 |
---|
580 | f += vol*bes*contr |
---|
581 | //now the shell (4) |
---|
582 | qr=x*(rcore+thick1+thick2+thick3+thick4) |
---|
583 | contr = rhoshel4-rhosolv |
---|
584 | bes = 3*(sin(qr)-qr*cos(qr))/qr^3 |
---|
585 | vol = 4*pi/3*(rcore+thick1+thick2+thick3+thick4)^3 |
---|
586 | f += vol*bes*contr |
---|
587 | |
---|
588 | |
---|
589 | // normalize to particle volume and rescale from [-1] to [cm-1] |
---|
590 | f2 = f*f/vol*1.0e8 |
---|
591 | |
---|
592 | //scale if desired |
---|
593 | f2 *= scale |
---|
594 | // then add in the background |
---|
595 | f2 += bkg |
---|
596 | |
---|
597 | return (f2) |
---|
598 | End |
---|
599 | |
---|
600 | |
---|
601 | |
---|
602 | |
---|
603 | /////////////////////////////////////////////////////////////// |
---|
604 | // smeared model calculation |
---|
605 | // |
---|
606 | // you don't need to do anything with this function, as long as |
---|
607 | // your OneShell works correctly, you get the resolution-smeared |
---|
608 | // version for free. |
---|
609 | // |
---|
610 | // this is all there is to the smeared model calculation! |
---|
611 | Function SmearedOneShell(s) : FitFunc |
---|
612 | Struct ResSmearAAOStruct &s |
---|
613 | |
---|
614 | // the name of your unsmeared model (AAO) is the first argument |
---|
615 | Smear_Model_20(OneShell,s.coefW,s.xW,s.yW,s.resW) |
---|
616 | |
---|
617 | return(0) |
---|
618 | End |
---|
619 | |
---|
620 | Function SmearedTwoShell(s) : FitFunc |
---|
621 | Struct ResSmearAAOStruct &s |
---|
622 | |
---|
623 | // the name of your unsmeared model (AAO) is the first argument |
---|
624 | Smear_Model_20(TwoShell,s.coefW,s.xW,s.yW,s.resW) |
---|
625 | |
---|
626 | return(0) |
---|
627 | End |
---|
628 | |
---|
629 | Function SmearedThreeShell(s) : FitFunc |
---|
630 | Struct ResSmearAAOStruct &s |
---|
631 | |
---|
632 | // the name of your unsmeared model (AAO) is the first argument |
---|
633 | Smear_Model_20(ThreeShell,s.coefW,s.xW,s.yW,s.resW) |
---|
634 | |
---|
635 | return(0) |
---|
636 | End |
---|
637 | |
---|
638 | Function SmearedFourShell(s) : FitFunc |
---|
639 | Struct ResSmearAAOStruct &s |
---|
640 | |
---|
641 | // the name of your unsmeared model (AAO) is the first argument |
---|
642 | Smear_Model_20(FourShell,s.coefW,s.xW,s.yW,s.resW) |
---|
643 | |
---|
644 | return(0) |
---|
645 | End |
---|
646 | |
---|
647 | |
---|
648 | |
---|
649 | /////////////////////////////////////////////////////////////// |
---|
650 | |
---|
651 | |
---|
652 | // nothing to change here |
---|
653 | // |
---|
654 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
655 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
656 | // |
---|
657 | // used only for the dependency, not for fitting |
---|
658 | // |
---|
659 | Function fSmearedOneShell(coefW,yW,xW) |
---|
660 | Wave coefW,yW,xW |
---|
661 | |
---|
662 | String str = getWavesDataFolder(yW,0) |
---|
663 | String DF="root:"+str+":" |
---|
664 | |
---|
665 | WAVE resW = $(DF+str+"_res") |
---|
666 | |
---|
667 | STRUCT ResSmearAAOStruct fs |
---|
668 | WAVE fs.coefW = coefW |
---|
669 | WAVE fs.yW = yW |
---|
670 | WAVE fs.xW = xW |
---|
671 | WAVE fs.resW = resW |
---|
672 | |
---|
673 | Variable err |
---|
674 | err = SmearedOneShell(fs) |
---|
675 | |
---|
676 | return (0) |
---|
677 | End |
---|