1 | #pragma rtGlobals=1 // Use modern global access method. |
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2 | #pragma IgorVersion=6.1 |
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3 | |
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4 | // |
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5 | // The plotting macro sets up TWO dependencies |
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6 | // - one for the triplet calculation |
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7 | // - one for a matrix to display, a copy of the triplet |
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8 | // |
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9 | // For display, there are two copies of the matrix. One matrix is linear, and is a copy of the |
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10 | // triplet (which is ALWAYS linear). The other matrix is toggled log/lin for display |
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11 | // in the same way the 2D SANS data matrix is handled. |
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12 | // |
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13 | |
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14 | /// REQUIRES DANSE XOP for 2D FUNCTIONS |
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15 | |
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16 | // |
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17 | // the calculation is done as for the QxQy data set: |
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18 | // three waves XYZ, then converted to a matrix |
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19 | // |
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20 | Proc PlotEllipticalCylinder2D(str) |
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21 | String str |
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22 | Prompt str,"Pick the data folder containing the 2D data",popup,getAList(4) |
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23 | |
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24 | if (!exists("EllipticalCylinder_2DX")) |
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25 | Abort "You must have the SANSAnalysis XOP installed to use 2D models" |
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26 | endif |
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27 | |
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28 | SetDataFolder $("root:"+str) |
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29 | |
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30 | // Setup parameter table for model function |
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31 | //make/O/T/N=14 parameters_EllCyl2D |
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32 | //Make/O/D/N=14 coef_EllCyl2D |
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33 | make/O/T/N=14 parameters_EllCyl2D |
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34 | Make/O/D/N=14 coef_EllCyl2D |
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35 | |
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36 | coef_EllCyl2D[0] = 1.0 |
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37 | coef_EllCyl2D[1] = 20.0 |
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38 | coef_EllCyl2D[2] = 1.5 |
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39 | coef_EllCyl2D[3] = 400.0 |
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40 | coef_EllCyl2D[4] = 3e-6 |
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41 | coef_EllCyl2D[5] = 6.3e-6 |
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42 | coef_EllCyl2D[6] = 0.0 |
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43 | coef_EllCyl2D[7] = 1.57 |
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44 | coef_EllCyl2D[8] = 0.0 |
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45 | coef_EllCyl2D[9] = 0.0 |
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46 | coef_EllCyl2D[10] = 0.0 |
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47 | coef_EllCyl2D[11] = 0.0 |
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48 | coef_EllCyl2D[12] = 0.0 |
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49 | coef_EllCyl2D[13] = 0.0 |
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50 | |
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51 | // now hard-wire the # of integration points |
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52 | //coef_EllCyl2D[14] = 25 |
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53 | |
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54 | parameters_EllCyl2D[0] = "Scale" |
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55 | parameters_EllCyl2D[1] = "R_minor" |
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56 | parameters_EllCyl2D[2] = "R_ratio (major/minor)" |
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57 | parameters_EllCyl2D[3] = "Length" |
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58 | parameters_EllCyl2D[4] = "SLD cylinder (A^-2)" |
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59 | parameters_EllCyl2D[5] = "SLD solvent" |
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60 | parameters_EllCyl2D[6] = "Background" |
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61 | parameters_EllCyl2D[7] = "Axis Theta" |
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62 | parameters_EllCyl2D[8] = "Axis Phi" |
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63 | parameters_EllCyl2D[9] = "Ellipse Psi" |
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64 | parameters_EllCyl2D[10] = "Sigma of polydisp in R_minor [Angstrom]" |
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65 | parameters_EllCyl2D[11] = "Sigma of polydisp in R_ratio" |
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66 | parameters_EllCyl2D[12] = "Sigma of polydisp in Theta [rad]" |
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67 | parameters_EllCyl2D[13] = "Sigma of polydisp in Phi [rad]" |
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68 | //parameters_EllCyl2D[14] = "Num of polydisp points" |
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69 | |
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70 | Edit parameters_EllCyl2D,coef_EllCyl2D |
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71 | |
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72 | // generate the triplet representation |
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73 | Duplicate/O $(str+"_qx") xwave_EllCyl2D |
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74 | Duplicate/O $(str+"_qy") ywave_EllCyl2D,zwave_EllCyl2D |
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75 | |
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76 | Variable/G g_EllCyl2D=0 |
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77 | g_EllCyl2D := EllipticalCylinder2D(coef_EllCyl2D,zwave_EllCyl2D,xwave_EllCyl2D,ywave_EllCyl2D) //AAO 2D calculation |
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78 | |
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79 | Display ywave_EllCyl2D vs xwave_EllCyl2D |
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80 | modifygraph log=0 |
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81 | ModifyGraph mode=3,marker=16,zColor(ywave_EllCyl2D)={zwave_EllCyl2D,*,*,YellowHot,0} |
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82 | ModifyGraph standoff=0 |
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83 | ModifyGraph width={Aspect,1} |
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84 | ModifyGraph lowTrip=0.001 |
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85 | Label bottom "qx (A\\S-1\\M)" |
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86 | Label left "qy (A\\S-1\\M)" |
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87 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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88 | |
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89 | // generate the matrix representation |
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90 | ConvertQxQy2Mat(xwave_EllCyl2D,ywave_EllCyl2D,zwave_EllCyl2D,"EllCyl2D_mat") |
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91 | Duplicate/O $"EllCyl2D_mat",$"EllCyl2D_lin" //keep a linear-scaled version of the data |
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92 | // _mat is for display, _lin is the real calculation |
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93 | |
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94 | // not a function evaluation - this simply keeps the matrix for display in sync with the triplet calculation |
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95 | Variable/G g_EllCyl2Dmat=0 |
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96 | g_EllCyl2Dmat := UpdateQxQy2Mat(xwave_EllCyl2D,ywave_EllCyl2D,zwave_EllCyl2D,EllCyl2D_lin,EllCyl2D_mat) |
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97 | |
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98 | |
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99 | SetDataFolder root: |
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100 | AddModelToStrings("EllipticalCylinder2D","coef_EllCyl2D","parameters_EllCyl2D","EllCyl2D") |
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101 | End |
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102 | |
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103 | |
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104 | Proc PlotSmearedEllipticalCyl2D(str) |
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105 | String str |
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106 | Prompt str,"Pick the data folder containing the 2D data",popup,getAList(4) |
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107 | |
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108 | if (!exists("EllipticalCylinder_2DX")) |
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109 | Abort "You must have the SANSAnalysis XOP installed to use 2D models" |
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110 | endif |
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111 | |
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112 | SetDataFolder $("root:"+str) |
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113 | |
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114 | // Setup parameter table for model function |
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115 | make/O/T/N=14 smear_parameters_EllCyl2D |
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116 | Make/O/D/N=14 smear_coef_EllCyl2D |
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117 | |
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118 | smear_coef_EllCyl2D[0] = 1.0 |
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119 | smear_coef_EllCyl2D[1] = 20.0 |
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120 | smear_coef_EllCyl2D[2] = 1.5 |
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121 | smear_coef_EllCyl2D[3] = 400.0 |
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122 | smear_coef_EllCyl2D[4] = 3e-6 |
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123 | smear_coef_EllCyl2D[5] = 6.3e-6 |
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124 | smear_coef_EllCyl2D[6] = 0.0 |
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125 | smear_coef_EllCyl2D[7] = 1.57 |
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126 | smear_coef_EllCyl2D[8] = 0.0 |
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127 | smear_coef_EllCyl2D[9] = 0.0 |
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128 | smear_coef_EllCyl2D[10] = 0.0 |
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129 | smear_coef_EllCyl2D[11] = 0.0 |
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130 | smear_coef_EllCyl2D[12] = 0.0 |
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131 | smear_coef_EllCyl2D[13] = 0.0 |
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132 | |
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133 | // now hard-wire the # of integration points |
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134 | //smear_coef_EllCyl2D[14] = 25 |
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135 | |
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136 | smear_parameters_EllCyl2D[0] = "Scale" |
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137 | smear_parameters_EllCyl2D[1] = "R_minor" |
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138 | smear_parameters_EllCyl2D[2] = "R_ratio (major/minor)" |
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139 | smear_parameters_EllCyl2D[3] = "Length" |
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140 | smear_parameters_EllCyl2D[4] = "SLD cylinder (A^-2)" |
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141 | smear_parameters_EllCyl2D[5] = "SLD solvent" |
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142 | smear_parameters_EllCyl2D[6] = "Background" |
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143 | smear_parameters_EllCyl2D[7] = "Axis Theta" |
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144 | smear_parameters_EllCyl2D[8] = "Axis Phi" |
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145 | smear_parameters_EllCyl2D[9] = "Ellipse Psi" |
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146 | smear_parameters_EllCyl2D[10] = "Sigma of polydisp in R_minor [Angstrom]" |
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147 | smear_parameters_EllCyl2D[11] = "Sigma of polydisp in R_ratio" |
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148 | smear_parameters_EllCyl2D[12] = "Sigma of polydisp in Theta [rad]" |
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149 | smear_parameters_EllCyl2D[13] = "Sigma of polydisp in Phi [rad]" |
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150 | //smear_parameters_EllCyl2D[14] = "Num of polydisp points" |
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151 | |
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152 | Edit smear_parameters_EllCyl2D,smear_coef_EllCyl2D |
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153 | |
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154 | // generate the triplet representation |
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155 | Duplicate/O $(str+"_qx") smeared_EllCyl2D |
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156 | SetScale d,0,0,"1/cm",smeared_EllCyl2D |
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157 | |
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158 | Variable/G gs_EllCyl2D=0 |
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159 | gs_EllCyl2D := fSmearedEllipticalCyl2D(smear_coef_EllCyl2D,smeared_EllCyl2D) //wrapper to fill the STRUCT |
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160 | |
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161 | Display $(str+"_qy") vs $(str+"_qx") |
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162 | modifygraph log=0 |
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163 | ModifyGraph mode=3,marker=16,zColor($(str+"_qy"))={smeared_EllCyl2D,*,*,YellowHot,0} |
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164 | ModifyGraph standoff=0 |
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165 | ModifyGraph width={Aspect,1} |
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166 | ModifyGraph lowTrip=0.001 |
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167 | Label bottom "qx (A\\S-1\\M)" |
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168 | Label left "qy (A\\S-1\\M)" |
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169 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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170 | |
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171 | // generate the matrix representation |
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172 | Duplicate/O $(str+"_qx"), sm_qx |
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173 | Duplicate/O $(str+"_qy"), sm_qy // I can't use local variables in dependencies, so I need the name (that I can't get) |
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174 | |
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175 | // generate the matrix representation |
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176 | ConvertQxQy2Mat(sm_qx,sm_qy,smeared_EllCyl2D,"sm_EllCyl2D_mat") |
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177 | Duplicate/O $"sm_EllCyl2D_mat",$"sm_EllCyl2D_lin" //keep a linear-scaled version of the data |
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178 | // _mat is for display, _lin is the real calculation |
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179 | |
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180 | // not a function evaluation - this simply keeps the matrix for display in sync with the triplet calculation |
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181 | Variable/G gs_EllCyl2Dmat=0 |
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182 | gs_EllCyl2Dmat := UpdateQxQy2Mat(sm_qx,sm_qy,smeared_EllCyl2D,sm_EllCyl2D_lin,sm_EllCyl2D_mat) |
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183 | |
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184 | |
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185 | SetDataFolder root: |
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186 | AddModelToStrings("SmearedEllipticalCyl2D","smear_coef_EllCyl2D","smear_parameters_EllCyl2D","EllCyl2D") |
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187 | End |
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188 | |
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189 | |
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190 | // |
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191 | // Fit function that is actually a wrapper to dispatch the calculation to N threads |
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192 | // |
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193 | // nthreads is 1 or an even number, typically 2 |
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194 | // it doesn't matter if npt is odd. In this case, fractional point numbers are passed |
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195 | // and the wave indexing works just fine - I tested this with test waves of 7 and 8 points |
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196 | // and the points "2.5" and "3.5" evaluate correctly as 2 and 3 |
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197 | // |
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198 | Function EllipticalCylinder2D(cw,zw,xw,yw) : FitFunc |
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199 | Wave cw,zw,xw,yw |
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200 | |
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201 | #if exists("EllipticalCylinder_2DX") //to hide the function if XOP not installed |
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202 | |
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203 | Make/O/D/N=15 EllCyl2D_tmp |
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204 | EllCyl2D_tmp[0,13] = cw |
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205 | EllCyl2D_tmp[14] = 25 |
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206 | EllCyl2D_tmp[6] = 0 //pass in a zero background and add it in later |
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207 | |
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208 | MultiThread zw= EllipticalCylinder_2DX(EllCyl2D_tmp,xw,yw) + cw[6] |
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209 | |
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210 | #endif |
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211 | |
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212 | return(0) |
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213 | End |
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214 | |
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215 | |
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216 | /////////////////////smeared functions ////////////////////// |
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217 | |
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218 | Function SmearedEllipticalCyl2D(s) |
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219 | Struct ResSmear_2D_AAOStruct &s |
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220 | |
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221 | //// non-threaded, but generic calculation |
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222 | //// the last param is nord |
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223 | // Smear_2DModel_PP(EllipticalCylinder2D_noThread,s,10) |
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224 | |
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225 | |
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226 | //// the last param is nord |
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227 | SmearedEllipticalCyl2D_THR(s,10) |
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228 | |
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229 | return(0) |
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230 | end |
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231 | |
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232 | // for the plot dependency only |
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233 | Function fSmearedEllipticalCyl2D(coefW,resultW) |
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234 | Wave coefW,resultW |
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235 | |
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236 | String str = getWavesDataFolder(resultW,0) |
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237 | String DF="root:"+str+":" |
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238 | |
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239 | WAVE qx = $(DF+str+"_qx") |
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240 | WAVE qy = $(DF+str+"_qy") |
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241 | WAVE qz = $(DF+str+"_qz") |
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242 | WAVE sQpl = $(DF+str+"_sQpl") |
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243 | WAVE sQpp = $(DF+str+"_sQpp") |
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244 | WAVE shad = $(DF+str+"_fs") |
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245 | |
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246 | STRUCT ResSmear_2D_AAOStruct s |
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247 | WAVE s.coefW = coefW |
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248 | WAVE s.zw = resultW |
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249 | WAVE s.xw[0] = qx |
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250 | WAVE s.xw[1] = qy |
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251 | WAVE s.qz = qz |
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252 | WAVE s.sQpl = sQpl |
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253 | WAVE s.sQpp = sQpp |
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254 | WAVE s.fs = shad |
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255 | |
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256 | Variable err |
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257 | err = SmearedEllipticalCyl2D(s) |
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258 | |
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259 | return (0) |
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260 | End |
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261 | |
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262 | // |
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263 | // NON-THREADED IMPLEMENTATION |
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264 | // -- same as threaded, but no MultiThread KW |
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265 | // |
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266 | ThreadSafe Function EllipticalCylinder2D_noThread(cw,zw,xw,yw) |
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267 | Wave cw,zw,xw,yw |
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268 | |
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269 | // Variable t1=StopMSTimer(-2) |
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270 | |
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271 | #if exists("EllipticalCylinder_2DX") //to hide the function if XOP not installed |
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272 | |
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273 | Make/O/D/N=15 EllCyl2D_tmp |
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274 | EllCyl2D_tmp[0,13] = cw |
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275 | EllCyl2D_tmp[14] = 5 // small number of integration points since smearing is used |
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276 | EllCyl2D_tmp[6] = 0 //pass in a zero background and add it in later |
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277 | |
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278 | zw= EllipticalCylinder_2DX(EllCyl2D_tmp,xw,yw) + cw[6] |
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279 | |
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280 | #endif |
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281 | |
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282 | // Print "elapsed time = ",(StopMSTimer(-2) - t1)/1e6 |
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283 | |
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284 | return(0) |
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285 | End |
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286 | |
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287 | // |
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288 | // this is the threaded version, that dispatches the calculation out to threads |
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289 | // |
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290 | // must be written specific to each 2D function |
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291 | // |
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292 | Function SmearedEllipticalCyl2D_THR(s,nord) |
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293 | Struct ResSmear_2D_AAOStruct &s |
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294 | Variable nord |
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295 | |
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296 | String weightStr,zStr |
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297 | |
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298 | // create all of the necessary quadrature waves here - rather than inside a threadsafe function |
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299 | switch(nord) |
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300 | case 5: |
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301 | weightStr="gauss5wt" |
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302 | zStr="gauss5z" |
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303 | if (WaveExists($weightStr) == 0) |
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304 | Make/O/D/N=(nord) $weightStr,$zStr |
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305 | Make5GaussPoints($weightStr,$zStr) |
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306 | endif |
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307 | break |
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308 | case 10: |
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309 | weightStr="gauss10wt" |
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310 | zStr="gauss10z" |
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311 | if (WaveExists($weightStr) == 0) |
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312 | Make/O/D/N=(nord) $weightStr,$zStr |
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313 | Make10GaussPoints($weightStr,$zStr) |
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314 | endif |
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315 | break |
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316 | case 20: |
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317 | weightStr="gauss20wt" |
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318 | zStr="gauss20z" |
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319 | if (WaveExists($weightStr) == 0) |
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320 | Make/O/D/N=(nord) $weightStr,$zStr |
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321 | Make20GaussPoints($weightStr,$zStr) |
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322 | endif |
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323 | break |
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324 | default: |
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325 | Abort "Smear_2DModel_PP_Threaded called with invalid nord value" |
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326 | endswitch |
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327 | |
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328 | Wave/Z wt = $weightStr |
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329 | Wave/Z xi = $zStr // wave references to pass |
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330 | |
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331 | Variable npt=numpnts(s.xw[0]) |
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332 | Variable i,nthreads= ThreadProcessorCount |
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333 | variable mt= ThreadGroupCreate(nthreads) |
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334 | |
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335 | Variable t1=StopMSTimer(-2) |
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336 | |
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337 | for(i=0;i<nthreads;i+=1) |
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338 | // Print (i*npt/nthreads),((i+1)*npt/nthreads-1) |
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339 | ThreadStart mt,i,SmearedEllipticalCyl2D_T(s.coefW,s.xw[0],s.xw[1],s.qz,s.sQpl,s.sQpp,s.fs,s.zw,wt,xi,(i*npt/nthreads),((i+1)*npt/nthreads-1),nord) |
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340 | endfor |
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341 | |
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342 | do |
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343 | variable tgs= ThreadGroupWait(mt,100) |
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344 | while( tgs != 0 ) |
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345 | |
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346 | variable dummy= ThreadGroupRelease(mt) |
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347 | |
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348 | // comment out the threading + uncomment this for testing to make sure that the single thread works |
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349 | // nThreads=1 |
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350 | // SmearedEllipticalCyl2D_T(s.coefW,s.xw[0],s.xw[1],s.qz,s.sQpl,s.sQpp,s.fs,s.zw,wt,xi,(i*npt/nthreads),((i+1)*npt/nthreads-1),nord) |
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351 | |
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352 | Print "elapsed time = ",(StopMSTimer(-2) - t1)/1e6 |
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353 | |
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354 | return(0) |
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355 | end |
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356 | |
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357 | // |
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358 | // - worker function for threads of Sphere2D |
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359 | // |
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360 | ThreadSafe Function SmearedEllipticalCyl2D_T(coef,qxw,qyw,qzw,sxw,syw,fsw,zw,wt,xi,pt1,pt2,nord) |
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361 | WAVE coef,qxw,qyw,qzw,sxw,syw,fsw,zw,wt,xi |
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362 | Variable pt1,pt2,nord |
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363 | |
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364 | // now passed in.... |
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365 | // Wave wt = $weightStr |
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366 | // Wave xi = $zStr |
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367 | |
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368 | Variable ii,jj,kk,num |
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369 | Variable qx,qy,qz,qval,sx,sy,fs |
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370 | Variable qy_pt,qx_pt,res_x,res_y,answer,sumIn,sumOut |
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371 | |
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372 | Variable normFactor,phi,theta,maxSig,numStdDev=3 |
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373 | |
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374 | /// keep these waves local |
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375 | Make/O/D/N=(nord) fcnRet,xptW,res_tot,yptW |
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376 | |
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377 | // now just loop over the points as specified |
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378 | |
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379 | answer=0 |
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380 | |
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381 | Variable spl,spp,apl,app,bpl,bpp,phi_pt,qpl_pt |
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382 | Variable qperp_pt,phi_prime,q_prime |
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383 | |
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384 | //loop over q-values |
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385 | for(ii=pt1;ii<(pt2+1);ii+=1) |
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386 | |
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387 | qx = qxw[ii] |
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388 | qy = qyw[ii] |
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389 | qz = qzw[ii] |
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390 | qval = sqrt(qx^2+qy^2+qz^2) |
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391 | spl = sxw[ii] |
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392 | spp = syw[ii] |
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393 | fs = fsw[ii] |
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394 | |
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395 | normFactor = 2*pi*spl*spp |
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396 | |
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397 | phi = FindPhi(qx,qy) |
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398 | |
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399 | apl = -numStdDev*spl + qval //parallel = q integration limits |
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400 | bpl = numStdDev*spl + qval |
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401 | app = -numStdDev*spp + 0 //q_perp = 0 |
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402 | bpp = numStdDev*spp + 0 |
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403 | |
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404 | //make sure the limits are reasonable. |
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405 | if(apl < 0) |
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406 | apl = 0 |
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407 | endif |
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408 | // do I need to specially handle limits when phi ~ 0? |
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409 | |
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410 | |
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411 | sumOut = 0 |
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412 | for(jj=0;jj<nord;jj+=1) // call phi the "outer' |
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413 | qperp_pt = (xi[jj]*(bpp-app)+app+bpp)/2 //this is now q_perp |
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414 | |
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415 | sumIn=0 |
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416 | for(kk=0;kk<nord;kk+=1) //at phi, integrate over Qpl |
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417 | |
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418 | qpl_pt = (xi[kk]*(bpl-apl)+apl+bpl)/2 |
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419 | |
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420 | // find QxQy given Qpl and Qperp on the grid |
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421 | // |
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422 | q_prime = sqrt(qpl_pt^2+qperp_pt^2) |
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423 | phi_prime = phi + qperp_pt/qpl_pt |
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424 | FindQxQy(q_prime,phi_prime,qx_pt,qy_pt) |
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425 | |
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426 | yPtw[kk] = qy_pt //phi is the same in this loop, but qy is not |
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427 | xPtW[kk] = qx_pt //qx is different here too, as we're varying Qpl |
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428 | |
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429 | res_tot[kk] = exp(-0.5*( (qpl_pt-qval)^2/spl/spl + (qperp_pt)^2/spp/spp ) ) |
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430 | res_tot[kk] /= normFactor |
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431 | // res_tot[kk] *= fs |
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432 | |
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433 | endfor |
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434 | |
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435 | EllipticalCylinder2D_noThread(coef,fcnRet,xptw,yptw) //fcn passed in is an AAO |
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436 | |
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437 | //sumIn += wt[jj]*wt[kk]*res_tot*fcnRet[0] |
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438 | fcnRet *= wt[jj]*wt*res_tot |
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439 | // |
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440 | answer += (bpl-apl)/2.0*sum(fcnRet) // |
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441 | endfor |
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442 | |
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443 | answer *= (bpp-app)/2.0 |
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444 | zw[ii] = answer |
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445 | endfor |
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446 | |
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447 | return(0) |
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448 | end |
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449 | |
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450 | |
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