1 | #pragma TextEncoding = "MacRoman" |
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2 | #pragma rtGlobals=3 // Use modern global access method and strict wave access. |
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3 | |
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4 | |
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5 | ///////////////////////////////////////////////////// |
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6 | // |
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7 | // Plot's Greg Beaucage's Rg-power Law "model" of scattering |
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8 | // somewhat useful for identifying length scales, but short on |
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9 | // physical inerpretation of the real structure of the sample. |
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10 | // |
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11 | // up to 4 "levels" can be calculated |
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12 | // best to start with single level, and fit a small range of |
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13 | // the data, and add more levels as needed |
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14 | // |
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15 | // see the help file for the original references |
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16 | // |
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17 | Proc PlotOnelevelWB(num,qmin,qmax) |
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18 | Variable num=256,qmin=0.001,qmax=0.7 |
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19 | Prompt num "Enter number of data points for model: " |
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20 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
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21 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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22 | |
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23 | make/o/d/n=(num) xwave_b1WB,ywave_b1WB |
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24 | xwave_b1WB = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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25 | make/o/d coef_b1WB = {1,3,21,6e-4,2,0} |
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26 | make/o/t parameters_b1WB = {"scale","G1 (cm-1 sr-1)","Rg1 (A)","B1 (cm-1 sr-1 A^-Pow)","Pow1","bkg (cm-1 sr-1)"} |
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27 | Edit parameters_b1WB,coef_b1WB |
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28 | |
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29 | Variable/G root:g_b1WB |
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30 | g_b1WB := OneLevelWB(coef_b1WB,ywave_b1WB,xwave_b1WB) |
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31 | Display ywave_b1WB vs xwave_b1WB |
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32 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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33 | Label bottom "q (A\\S-1\\M)" |
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34 | Label left "Intensity (cm\\S-1\\M)" |
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35 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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36 | |
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37 | AddModelToStrings("OneLevelWB","coef_b1WB","parameters_b1WB","b1WB") |
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38 | End |
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39 | |
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40 | Proc PlotTwoLevelWB(num,qmin,qmax) |
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41 | Variable num=256,qmin=0.001,qmax=0.7 |
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42 | Prompt num "Enter number of data points for model: " |
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43 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
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44 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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45 | |
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46 | make/o/d/n=(num) xwave_b2WB,ywave_b2WB |
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47 | xwave_b2WB = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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48 | make/o/d coef_b2WB = {1,400,200,5e-6,4,3,21,6e-4,2,0} |
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49 | make/o/t parameters_b2WB = {"scale","G1 (cm-1 sr-1)","Rg1 (A)","B1 (cm-1 sr-1 A^-Pow)","Pow1","G2 (cm-1 sr-1)","Rg2 (A)","B2 (cm-1 sr-1 A^-Pow)","Pow2","bkg (cm-1 sr-1)"} |
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50 | Edit parameters_b2WB,coef_b2WB |
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51 | |
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52 | Variable/G root:g_b2WB |
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53 | g_b2WB := TwoLevelWB(coef_b2WB,ywave_b2WB,xwave_b2WB) |
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54 | Display ywave_b2WB vs xwave_b2WB |
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55 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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56 | Label bottom "q (A\\S-1\\M)" |
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57 | Label left "Intensity (cm\\S-1\\M)" |
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58 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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59 | |
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60 | AddModelToStrings("TwoLevelWB","coef_b2WB","parameters_b2WB","b2WB") |
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61 | End |
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62 | |
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63 | Proc PlotThreeLevelWB(num,qmin,qmax) |
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64 | Variable num=256,qmin=0.001,qmax=0.7 |
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65 | Prompt num "Enter number of data points for model: " |
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66 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
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67 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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68 | |
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69 | make/o/d/n=(num) xwave_b3WB,ywave_b3WB |
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70 | xwave_b3WB = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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71 | make/o/d coef_b3WB = {1,4000,600,2e-7,4,400,200,5e-6,4,3,21,6e-4,2,0} |
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72 | make/o/t parameters_b3WB = {"scale","G1 (cm-1 sr-1)","Rg1 (A)","B1 (cm-1 sr-1 A^-Pow)","Pow1","G2 (cm-1 sr-1)","Rg2 (A)","B2 (cm-1 sr-1 A^-Pow)","Pow2","G3 (cm-1 sr-1)","Rg3 (A)","B3 (cm-1 sr-1 A^-Pow)","Pow3","bkg (cm-1)"} |
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73 | Edit parameters_b3WB,coef_b3WB |
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74 | |
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75 | Variable/G root:g_b3WB |
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76 | g_b3WB := ThreeLevelWB(coef_b3WB,ywave_b3WB,xwave_b3WB) |
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77 | Display ywave_b3WB vs xwave_b3WB |
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78 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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79 | Label bottom "q (A\\S-1\\M)" |
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80 | Label left "Intensity (cm\\S-1\\M)" |
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81 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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82 | |
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83 | AddModelToStrings("ThreeLevelWB","coef_b3WB","parameters_b3WB","b3WB") |
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84 | End |
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85 | |
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86 | Proc PlotFourLevelWB(num,qmin,qmax) |
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87 | Variable num=256,qmin=0.001,qmax=0.7 |
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88 | Prompt num "Enter number of data points for model: " |
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89 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
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90 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
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91 | |
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92 | make/o/d/n=(num) xwave_b4WB,ywave_b4WB |
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93 | xwave_b4WB = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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94 | make/o/d coef_b4WB = {1,40000,2000,1e-8,4,4000,600,2e-7,4,400,200,5e-6,4,3,21,6e-4,2,0} |
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95 | make/o/t parameters_b4WB = {"scale","G1 (cm-1 sr-1)","Rg1 (A)","B1 (cm-1 sr-1 A^-Pow)","Pow1","G2 (cm-1 sr-1)","Rg2 (A)","B2 (cm-1 sr-1 A^-Pow)","Pow2","G3 (cm-1 sr-1)","Rg3 (A)","B3 (cm-1 sr-1 A^-Pow)","Pow3","G4 (cm-1 sr-1)","Rg4 (A)","B4 (cm-1 sr-1 A^-Pow)","Pow4","bkg (cm-1)"} |
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96 | Edit parameters_b4WB,coef_b4WB |
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97 | |
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98 | Variable/G root:g_b4WB |
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99 | g_b4WB := FourLevelWB(coef_b4WB,ywave_b4WB,xwave_b4WB) |
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100 | Display ywave_b4WB vs xwave_b4WB |
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101 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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102 | Label bottom "q (A\\S-1\\M)" |
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103 | Label left "Intensity (cm\\S-1\\M)" |
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104 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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105 | |
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106 | AddModelToStrings("FourLevelWB","coef_b4WB","parameters_b4WB","b4WB") |
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107 | End |
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108 | |
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109 | /////////// macros for smeared model calculations |
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110 | |
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111 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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112 | Proc PlotSmearedOneLevelWB(str) |
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113 | String str |
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114 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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115 | |
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116 | // if any of the resolution waves are missing => abort |
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117 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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118 | Abort |
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119 | endif |
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120 | |
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121 | SetDataFolder $("root:"+str) |
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122 | |
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123 | // Setup parameter table for model function |
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124 | Make/O/D smear_coef_b1WB ={1,3,21,6e-4,2,0} |
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125 | make/o/t smear_parameters_b1WB = {"scale","G1 (cm-1 sr-1)","Rg1 (A)","B1 (cm-1 sr-1 A^-Pow)","Pow1","bkg (cm-1 sr-1)"} |
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126 | Edit smear_parameters_b1WB,smear_coef_b1WB |
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127 | |
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128 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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129 | // make extra copy of experimental q-values for easy plotting |
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130 | Duplicate/O $(str+"_q") smeared_b1WB,smeared_qvals |
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131 | SetScale d,0,0,"1/cm",smeared_b1WB |
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132 | |
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133 | Variable/G gs_b1WB=0 |
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134 | gs_b1WB := fSmearedOneLevelWB(smear_coef_b1WB,smeared_b1WB,smeared_qvals) //this wrapper fills the STRUCT |
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135 | |
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136 | Display smeared_b1WB vs smeared_qvals |
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137 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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138 | Label bottom "q (A\\S-1\\M)" |
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139 | Label left "Intensity (cm\\S-1\\M)" |
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140 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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141 | |
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142 | SetDataFolder root: |
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143 | AddModelToStrings("SmearedOneLevelWB","smear_coef_b1WB","smear_parameters_b1WB","b1WB") |
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144 | End |
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145 | |
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146 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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147 | Proc PlotSmearedTwoLevelWB(str) |
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148 | String str |
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149 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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150 | |
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151 | // if any of the resolution waves are missing => abort |
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152 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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153 | Abort |
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154 | endif |
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155 | |
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156 | SetDataFolder $("root:"+str) |
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157 | |
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158 | // Setup parameter table for model function |
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159 | Make/O/D smear_coef_b2WB = {1,400,200,5e-6,4,3,21,6e-4,2,0} |
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160 | make/o/t smear_parameters_b2WB = {"scale","G1 (cm-1 sr-1)","Rg1 (A)","B1 (cm-1 sr-1 A^-Pow)","Pow1","G2 (cm-1 sr-1)","Rg2 (A)","B2 (cm-1 sr-1 A^-Pow)","Pow2","bkg (cm-1 sr-1)"} |
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161 | Edit smear_parameters_b2WB,smear_coef_b2WB |
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162 | |
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163 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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164 | // make extra copy of experimental q-values for easy plotting |
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165 | Duplicate/O $(str+"_q") smeared_b2WB,smeared_qvals |
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166 | SetScale d,0,0,"1/cm",smeared_b2WB |
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167 | |
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168 | Variable/G gs_b2WB=0 |
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169 | gs_b2WB := fSmearedTwoLevelWB(smear_coef_b2WB,smeared_b2WB,smeared_qvals) //this wrapper fills the STRUCT |
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170 | |
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171 | Display smeared_b2WB vs smeared_qvals |
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172 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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173 | Label bottom "q (A\\S-1\\M)" |
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174 | Label left "Intensity (cm\\S-1\\M)" |
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175 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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176 | |
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177 | SetDataFolder root: |
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178 | AddModelToStrings("SmearedTwoLevelWB","smear_coef_b2WB","smear_parameters_b2WB","b2WB") |
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179 | End |
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180 | |
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181 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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182 | Proc PlotSmearedThreeLevelWB(str) |
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183 | String str |
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184 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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185 | |
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186 | // if any of the resolution waves are missing => abort |
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187 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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188 | Abort |
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189 | endif |
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190 | |
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191 | SetDataFolder $("root:"+str) |
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192 | |
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193 | // Setup parameter table for model function |
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194 | Make/O/D smear_coef_b3WB = {1,4000,600,2e-7,4,400,200,5e-6,4,3,21,6e-4,2,0} |
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195 | make/o/t smear_parameters_b3WB = {"scale","G1 (cm-1 sr-1)","Rg1 (A)","B1 (cm-1 sr-1 A^-Pow)","Pow1","G2 (cm-1 sr-1)","Rg2 (A)","B2 (cm-1 sr-1 A^-Pow)","Pow2","G3 (cm-1 sr-1)","Rg3 (A)","B3 (cm-1 sr-1 A^-Pow)","Pow3","bkg (cm-1)"} |
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196 | Edit smear_parameters_b3WB,smear_coef_b3WB |
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197 | |
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198 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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199 | // make extra copy of experimental q-values for easy plotting |
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200 | Duplicate/O $(str+"_q") smeared_b3WB,smeared_qvals |
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201 | SetScale d,0,0,"1/cm",smeared_b3WB |
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202 | |
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203 | Variable/G gs_b3WB=0 |
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204 | gs_b3WB := fSmearedThreeLevelWB(smear_coef_b3WB,smeared_b3WB,smeared_qvals) //this wrapper fills the STRUCT |
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205 | |
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206 | Display smeared_b3WB vs smeared_qvals |
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207 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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208 | Label bottom "q (A\\S-1\\M)" |
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209 | Label left "Intensity (cm\\S-1\\M)" |
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210 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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211 | |
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212 | SetDataFolder root: |
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213 | AddModelToStrings("SmearedThreeLevelWB","smear_coef_b3WB","smear_parameters_b3WB","b3WB") |
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214 | End |
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215 | |
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216 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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217 | Proc PlotSmearedFourLevelWB(str) |
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218 | String str |
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219 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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220 | |
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221 | // if any of the resolution waves are missing => abort |
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222 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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223 | Abort |
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224 | endif |
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225 | |
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226 | SetDataFolder $("root:"+str) |
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227 | |
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228 | // Setup parameter table for model function |
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229 | Make/O/D smear_coef_b4WB = {1,40000,2000,1e-8,4,4000,600,2e-7,4,400,200,5e-6,4,3,21,6e-4,2,0} |
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230 | Make/o/t smear_parameters_b4WB = {"scale","G1 (cm-1 sr-1)","Rg1 (A)","B1 (cm-1 sr-1 A^-Pow)","Pow1","G2 (cm-1 sr-1)","Rg2 (A)","B2 (cm-1 sr-1 A^-Pow)","Pow2","G3 (cm-1 sr-1)","Rg3 (A)","B3 (cm-1 sr-1 A^-Pow)","Pow3","G4 (cm-1 sr-1)","Rg4 (A)","B4 (cm-1 sr-1 A^-Pow)","Pow4","bkg (cm-1)"} |
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231 | Edit smear_parameters_b4WB,smear_coef_b4WB |
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232 | |
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233 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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234 | // make extra copy of experimental q-values for easy plotting |
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235 | Duplicate/O $(str+"_q") smeared_b4WB,smeared_qvals |
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236 | SetScale d,0,0,"1/cm",smeared_b4WB |
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237 | |
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238 | Variable/G gs_b4WB=0 |
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239 | gs_b4WB := fSmearedFourLevelWB(smear_coef_b4WB,smeared_b4WB,smeared_qvals) //this wrapper fills the STRUCT |
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240 | |
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241 | Display smeared_b4WB vs smeared_qvals |
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242 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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243 | Label bottom "q (A\\S-1\\M)" |
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244 | Label left "Intensity (cm\\S-1\\M)" |
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245 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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246 | |
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247 | SetDataFolder root: |
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248 | AddModelToStrings("SmearedFourLevelWB","smear_coef_b4WB","smear_parameters_b4WB","b4WB") |
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249 | End |
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250 | |
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251 | |
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252 | |
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253 | |
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254 | //AAO version, uses XOP if available |
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255 | // simply calls the original single point calculation with |
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256 | // a wave assignment (this will behave nicely if given point ranges) |
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257 | Function OneLevelWB(cw,yw,xw) : FitFunc |
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258 | Wave cw,yw,xw |
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259 | |
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260 | #if exists("OneLevelX") |
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261 | // yw = OneLevelX(cw,xw) |
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262 | yw = V_fOneLevelWB(cw,xw) |
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263 | #else |
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264 | // yw = fOneLevel(cw,xw) |
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265 | yw = 1 |
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266 | #endif |
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267 | return(0) |
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268 | End |
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269 | |
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270 | //////////Function definitions |
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271 | |
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272 | Function V_fOneLevelWB(w,x) :FitFunc |
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273 | Wave w |
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274 | Variable x |
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275 | |
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276 | Variable inten,lolim,uplim |
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277 | |
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278 | // define limits based on lo/mean, hi/mean of the wavelength distribution |
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279 | // using the empirical definition, "middle" of the peaks |
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280 | loLim = 3.37/5.3 |
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281 | upLim = 8.37/5.3 |
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282 | |
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283 | inten = V_IntegrOneLevelWB_mid(w,loLim,upLim,x) |
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284 | |
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285 | // why do I need this? Is this because this is defined as the mean of the distribution |
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286 | // and is needed to normalize the integral? verify this on paper. |
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287 | inten *= 5.3 |
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288 | |
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289 | // normalize the integral |
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290 | inten /= 19933 // "middle" of peaks |
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291 | |
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292 | // additional normalization??? |
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293 | inten /= 1.05 // |
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294 | Return (inten) |
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295 | |
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296 | End |
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297 | |
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298 | // the trick here is that declaring the last qVal wave as a variable |
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299 | // since this is implicitly called N times in the wave assignment of the answer wave |
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300 | Function V_IntegrOneLevelWB_mid(cw,loLim,upLim,qVal) |
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301 | Wave cw |
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302 | Variable loLim,upLim |
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303 | Variable qVal |
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304 | |
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305 | Variable/G root:qq = qval |
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306 | Variable ans |
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307 | |
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308 | // ans = Integrate1D(V_intgrnd_top,lolim,uplim,2,0,cw) //adaptive quadrature |
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309 | ans = Integrate1D(V_integrand_OneLevelWB,lolim,uplim,1,0,cw) // Romberg integration |
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310 | |
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311 | return ans |
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312 | end |
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313 | |
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314 | Function V_integrand_OneLevelWB(cw,dum) |
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315 | Wave cw |
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316 | Variable dum // the dummy of the integration |
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317 | |
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318 | Variable val |
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319 | NVAR qq = root:qq //the q-value of the integration, not part of cw, so pass global |
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320 | // SVAR funcStr = root:gFunctionString |
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321 | // FUNCREF SANSModel_proto func = $funcStr |
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322 | |
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323 | val = V_WhiteBeamDist_mid(dum*5.3)*OneLevelX(cw,qq/dum) |
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324 | |
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325 | return (val) |
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326 | End |
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327 | |
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328 | //AAO version, uses XOP if available |
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329 | // simply calls the original single point calculation with |
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330 | // a wave assignment (this will behave nicely if given point ranges) |
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331 | Function TwoLevelWB(cw,yw,xw) : FitFunc |
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332 | Wave cw,yw,xw |
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333 | |
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334 | #if exists("TwoLevelX") |
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335 | // yw = TwoLevelX(cw,xw) |
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336 | yw = V_fTwoLevelWB(cw,xw) |
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337 | #else |
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338 | // yw = fTwoLevel(cw,xw) |
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339 | yw = 1 |
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340 | #endif |
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341 | return(0) |
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342 | End |
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343 | |
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344 | Function V_fTwoLevelWB(w,x) :FitFunc |
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345 | Wave w |
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346 | Variable x |
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347 | |
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348 | Variable inten,lolim,uplim |
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349 | |
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350 | // define limits based on lo/mean, hi/mean of the wavelength distribution |
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351 | // using the empirical definition, "middle" of the peaks |
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352 | loLim = 3.37/5.3 |
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353 | upLim = 8.37/5.3 |
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354 | |
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355 | inten = V_IntegrTwoLevelWB_mid(w,loLim,upLim,x) |
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356 | |
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357 | // why do I need this? Is this because this is defined as the mean of the distribution |
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358 | // and is needed to normalize the integral? verify this on paper. |
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359 | inten *= 5.3 |
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360 | |
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361 | // normalize the integral |
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362 | inten /= 19933 // "middle" of peaks |
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363 | |
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364 | // additional normalization??? |
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365 | inten /= 1.05 // |
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366 | Return (inten) |
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367 | |
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368 | End |
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369 | |
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370 | // the trick here is that declaring the last qVal wave as a variable |
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371 | // since this is implicitly called N times in the wave assignment of the answer wave |
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372 | Function V_IntegrTwoLevelWB_mid(cw,loLim,upLim,qVal) |
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373 | Wave cw |
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374 | Variable loLim,upLim |
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375 | Variable qVal |
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376 | |
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377 | Variable/G root:qq = qval |
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378 | Variable ans |
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379 | |
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380 | // ans = Integrate1D(V_intgrnd_top,lolim,uplim,2,0,cw) //adaptive quadrature |
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381 | ans = Integrate1D(V_integrand_TwoLevelWB,lolim,uplim,1,0,cw) // Romberg integration |
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382 | |
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383 | return ans |
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384 | end |
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385 | |
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386 | Function V_integrand_TwoLevelWB(cw,dum) |
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387 | Wave cw |
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388 | Variable dum // the dummy of the integration |
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389 | |
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390 | Variable val |
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391 | NVAR qq = root:qq //the q-value of the integration, not part of cw, so pass global |
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392 | // SVAR funcStr = root:gFunctionString |
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393 | // FUNCREF SANSModel_proto func = $funcStr |
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394 | |
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395 | val = V_WhiteBeamDist_mid(dum*5.3)*TwoLevelX(cw,qq/dum) |
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396 | |
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397 | return (val) |
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398 | End |
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399 | |
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400 | //AAO version, uses XOP if available |
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401 | // simply calls the original single point calculation with |
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402 | // a wave assignment (this will behave nicely if given point ranges) |
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403 | Function ThreeLevelWB(cw,yw,xw) : FitFunc |
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404 | Wave cw,yw,xw |
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405 | |
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406 | #if exists("ThreeLevelX") |
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407 | // yw = ThreeLevelX(cw,xw) |
---|
408 | yw = V_fThreeLevelWB(cw,xw) |
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409 | #else |
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410 | // yw = fThreeLevel(cw,xw) |
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411 | yw = 1 |
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412 | #endif |
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413 | return(0) |
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414 | End |
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415 | |
---|
416 | Function V_fThreeLevelWB(w,x) :FitFunc |
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417 | Wave w |
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418 | Variable x |
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419 | |
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420 | Variable inten,lolim,uplim |
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421 | |
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422 | // define limits based on lo/mean, hi/mean of the wavelength distribution |
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423 | // using the empirical definition, "middle" of the peaks |
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424 | loLim = 3.37/5.3 |
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425 | upLim = 8.37/5.3 |
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426 | |
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427 | inten = V_IntegrThreeLevelWB_mid(w,loLim,upLim,x) |
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428 | |
---|
429 | // why do I need this? Is this because this is defined as the mean of the distribution |
---|
430 | // and is needed to normalize the integral? verify this on paper. |
---|
431 | inten *= 5.3 |
---|
432 | |
---|
433 | // normalize the integral |
---|
434 | inten /= 19933 // "middle" of peaks |
---|
435 | |
---|
436 | // additional normalization??? |
---|
437 | inten /= 1.05 // |
---|
438 | Return (inten) |
---|
439 | |
---|
440 | End |
---|
441 | |
---|
442 | // the trick here is that declaring the last qVal wave as a variable |
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443 | // since this is implicitly called N times in the wave assignment of the answer wave |
---|
444 | Function V_IntegrThreeLevelWB_mid(cw,loLim,upLim,qVal) |
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445 | Wave cw |
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446 | Variable loLim,upLim |
---|
447 | Variable qVal |
---|
448 | |
---|
449 | Variable/G root:qq = qval |
---|
450 | Variable ans |
---|
451 | |
---|
452 | // ans = Integrate1D(V_intgrnd_top,lolim,uplim,2,0,cw) //adaptive quadrature |
---|
453 | ans = Integrate1D(V_integrand_ThreeLevelWB,lolim,uplim,1,0,cw) // Romberg integration |
---|
454 | |
---|
455 | return ans |
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456 | end |
---|
457 | |
---|
458 | Function V_integrand_ThreeLevelWB(cw,dum) |
---|
459 | Wave cw |
---|
460 | Variable dum // the dummy of the integration |
---|
461 | |
---|
462 | Variable val |
---|
463 | NVAR qq = root:qq //the q-value of the integration, not part of cw, so pass global |
---|
464 | // SVAR funcStr = root:gFunctionString |
---|
465 | // FUNCREF SANSModel_proto func = $funcStr |
---|
466 | |
---|
467 | val = V_WhiteBeamDist_mid(dum*5.3)*ThreeLevelX(cw,qq/dum) |
---|
468 | |
---|
469 | return (val) |
---|
470 | End |
---|
471 | |
---|
472 | |
---|
473 | //AAO version, uses XOP if available |
---|
474 | // simply calls the original single point calculation with |
---|
475 | // a wave assignment (this will behave nicely if given point ranges) |
---|
476 | Function FourLevelWB(cw,yw,xw) : FitFunc |
---|
477 | Wave cw,yw,xw |
---|
478 | |
---|
479 | #if exists("FourLevelX") |
---|
480 | // yw = FourLevelX(cw,xw) |
---|
481 | yw = V_fFourLevelWB(cw,xw) |
---|
482 | #else |
---|
483 | // yw = fFourLevel(cw,xw) |
---|
484 | yw = 1 |
---|
485 | #endif |
---|
486 | return(0) |
---|
487 | End |
---|
488 | |
---|
489 | |
---|
490 | Function V_fFourLevelWB(w,x) :FitFunc |
---|
491 | Wave w |
---|
492 | Variable x |
---|
493 | |
---|
494 | Variable inten,lolim,uplim |
---|
495 | |
---|
496 | // define limits based on lo/mean, hi/mean of the wavelength distribution |
---|
497 | // using the empirical definition, "middle" of the peaks |
---|
498 | loLim = 3.37/5.3 |
---|
499 | upLim = 8.37/5.3 |
---|
500 | |
---|
501 | inten = V_IntegrFourLevelWB_mid(w,loLim,upLim,x) |
---|
502 | |
---|
503 | // why do I need this? Is this because this is defined as the mean of the distribution |
---|
504 | // and is needed to normalize the integral? verify this on paper. |
---|
505 | inten *= 5.3 |
---|
506 | |
---|
507 | // normalize the integral |
---|
508 | inten /= 19933 // "middle" of peaks |
---|
509 | |
---|
510 | // additional normalization??? |
---|
511 | inten /= 1.05 // |
---|
512 | Return (inten) |
---|
513 | |
---|
514 | End |
---|
515 | |
---|
516 | // the trick here is that declaring the last qVal wave as a variable |
---|
517 | // since this is implicitly called N times in the wave assignment of the answer wave |
---|
518 | Function V_IntegrFourLevelWB_mid(cw,loLim,upLim,qVal) |
---|
519 | Wave cw |
---|
520 | Variable loLim,upLim |
---|
521 | Variable qVal |
---|
522 | |
---|
523 | Variable/G root:qq = qval |
---|
524 | Variable ans |
---|
525 | |
---|
526 | // ans = Integrate1D(V_intgrnd_top,lolim,uplim,2,0,cw) //adaptive quadrature |
---|
527 | ans = Integrate1D(V_integrand_FourLevelWB,lolim,uplim,1,0,cw) // Romberg integration |
---|
528 | |
---|
529 | return ans |
---|
530 | end |
---|
531 | |
---|
532 | Function V_integrand_FourLevelWB(cw,dum) |
---|
533 | Wave cw |
---|
534 | Variable dum // the dummy of the integration |
---|
535 | |
---|
536 | Variable val |
---|
537 | NVAR qq = root:qq //the q-value of the integration, not part of cw, so pass global |
---|
538 | // SVAR funcStr = root:gFunctionString |
---|
539 | // FUNCREF SANSModel_proto func = $funcStr |
---|
540 | |
---|
541 | val = V_WhiteBeamDist_mid(dum*5.3)*FourLevelX(cw,qq/dum) |
---|
542 | |
---|
543 | return (val) |
---|
544 | End |
---|
545 | |
---|
546 | |
---|
547 | |
---|
548 | Function SmearedOneLevelWB(s) :FitFunc |
---|
549 | Struct ResSmearAAOStruct &s |
---|
550 | |
---|
551 | // the name of your unsmeared model (AAO) is the first argument |
---|
552 | Smear_Model_20(OneLevelWB,s.coefW,s.xW,s.yW,s.resW) |
---|
553 | |
---|
554 | return(0) |
---|
555 | End |
---|
556 | |
---|
557 | |
---|
558 | Function SmearedTwoLevelWB(s) :FitFunc |
---|
559 | Struct ResSmearAAOStruct &s |
---|
560 | |
---|
561 | // the name of your unsmeared model (AAO) is the first argument |
---|
562 | Smear_Model_20(TwoLevelWB,s.coefW,s.xW,s.yW,s.resW) |
---|
563 | |
---|
564 | return(0) |
---|
565 | End |
---|
566 | |
---|
567 | |
---|
568 | Function SmearedThreeLevelWB(s) :FitFunc |
---|
569 | Struct ResSmearAAOStruct &s |
---|
570 | |
---|
571 | // the name of your unsmeared model (AAO) is the first argument |
---|
572 | Smear_Model_20(ThreeLevelWB,s.coefW,s.xW,s.yW,s.resW) |
---|
573 | |
---|
574 | return(0) |
---|
575 | End |
---|
576 | |
---|
577 | Function SmearedFourLevelWB(s) :FitFunc |
---|
578 | Struct ResSmearAAOStruct &s |
---|
579 | |
---|
580 | // the name of your unsmeared model (AAO) is the first argument |
---|
581 | Smear_Model_20(FourLevelWB,s.coefW,s.xW,s.yW,s.resW) |
---|
582 | |
---|
583 | return(0) |
---|
584 | End |
---|
585 | |
---|
586 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
587 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
588 | // |
---|
589 | // used only for the dependency, not for fitting |
---|
590 | // |
---|
591 | Function fSmearedOneLevelWB(coefW,yW,xW) |
---|
592 | Wave coefW,yW,xW |
---|
593 | |
---|
594 | String str = getWavesDataFolder(yW,0) |
---|
595 | String DF="root:"+str+":" |
---|
596 | |
---|
597 | WAVE resW = $(DF+str+"_res") |
---|
598 | |
---|
599 | STRUCT ResSmearAAOStruct fs |
---|
600 | WAVE fs.coefW = coefW |
---|
601 | WAVE fs.yW = yW |
---|
602 | WAVE fs.xW = xW |
---|
603 | WAVE fs.resW = resW |
---|
604 | |
---|
605 | Variable err |
---|
606 | err = SmearedOneLevelWB(fs) |
---|
607 | |
---|
608 | return (0) |
---|
609 | End |
---|
610 | |
---|
611 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
612 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
613 | // |
---|
614 | // used only for the dependency, not for fitting |
---|
615 | // |
---|
616 | Function fSmearedTwoLevelWB(coefW,yW,xW) |
---|
617 | Wave coefW,yW,xW |
---|
618 | |
---|
619 | String str = getWavesDataFolder(yW,0) |
---|
620 | String DF="root:"+str+":" |
---|
621 | |
---|
622 | WAVE resW = $(DF+str+"_res") |
---|
623 | |
---|
624 | STRUCT ResSmearAAOStruct fs |
---|
625 | WAVE fs.coefW = coefW |
---|
626 | WAVE fs.yW = yW |
---|
627 | WAVE fs.xW = xW |
---|
628 | WAVE fs.resW = resW |
---|
629 | |
---|
630 | Variable err |
---|
631 | err = SmearedTwoLevelWB(fs) |
---|
632 | |
---|
633 | return (0) |
---|
634 | End |
---|
635 | |
---|
636 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
637 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
638 | // |
---|
639 | // used only for the dependency, not for fitting |
---|
640 | // |
---|
641 | Function fSmearedThreeLevelWB(coefW,yW,xW) |
---|
642 | Wave coefW,yW,xW |
---|
643 | |
---|
644 | String str = getWavesDataFolder(yW,0) |
---|
645 | String DF="root:"+str+":" |
---|
646 | |
---|
647 | WAVE resW = $(DF+str+"_res") |
---|
648 | |
---|
649 | STRUCT ResSmearAAOStruct fs |
---|
650 | WAVE fs.coefW = coefW |
---|
651 | WAVE fs.yW = yW |
---|
652 | WAVE fs.xW = xW |
---|
653 | WAVE fs.resW = resW |
---|
654 | |
---|
655 | Variable err |
---|
656 | err = SmearedThreeLevelWB(fs) |
---|
657 | |
---|
658 | return (0) |
---|
659 | End |
---|
660 | |
---|
661 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
662 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
663 | // |
---|
664 | // used only for the dependency, not for fitting |
---|
665 | // |
---|
666 | Function fSmearedFourLevelWB(coefW,yW,xW) |
---|
667 | Wave coefW,yW,xW |
---|
668 | |
---|
669 | String str = getWavesDataFolder(yW,0) |
---|
670 | String DF="root:"+str+":" |
---|
671 | |
---|
672 | WAVE resW = $(DF+str+"_res") |
---|
673 | |
---|
674 | STRUCT ResSmearAAOStruct fs |
---|
675 | WAVE fs.coefW = coefW |
---|
676 | WAVE fs.yW = yW |
---|
677 | WAVE fs.xW = xW |
---|
678 | WAVE fs.resW = resW |
---|
679 | |
---|
680 | Variable err |
---|
681 | err = SmearedFourLevelWB(fs) |
---|
682 | |
---|
683 | return (0) |
---|
684 | End |
---|
685 | |
---|