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 | // |
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7 | // Calculates the scattering from a binary mixture of |
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8 | // hard spheres |
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9 | // |
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10 | // there are some typographical errors in Ashcroft/Langreth's paper |
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11 | // Physical Review, v. 156 (1967) 685-692 |
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12 | // |
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13 | // Errata on Phys. Rev. 166 (1968) 934. |
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14 | // |
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15 | //(A5) - the entire term should be multiplied by 1/2 |
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16 | // |
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17 | //final equation for beta12 should be (1+a) rather than (1-a) |
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18 | // |
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19 | // |
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20 | //Definitions are consistent with notation in the paper: |
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21 | // |
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22 | // phi is total volume fraction |
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23 | // nf2 (x) is number density ratio as defined in paper |
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24 | // aa = alpha as defined in paper |
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25 | // r2 is the radius of the LARGER sphere (angstroms) |
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26 | // Sij are the partial structure factor output arrays |
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27 | // |
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28 | // S. Kline 15 JUL 2004 |
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29 | // see: bhs.c and ashcroft.f |
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30 | // |
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31 | //////////////////////////////////////////////////// |
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32 | |
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33 | //this macro sets up all the necessary parameters and waves that are |
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34 | //needed to calculate the model function. |
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35 | // |
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36 | // larger sphere radius(angstroms) = guess[0] |
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37 | // smaller sphere radius (A) = guess[1] |
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38 | // volume fraction of larger spheres = guess[2] |
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39 | // volume fraction of small spheres = guess[3] |
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40 | // size ratio, alpha(0<a<1) = derived |
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41 | // SLD(A-2) of larger particle = guess[4] |
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42 | // SLD(A-2) of smaller particle = guess[5] |
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43 | // SLD(A-2) of the solvent = guess[6] |
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44 | //background = guess[7] |
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45 | |
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46 | Proc Plot_BinaryHS(num,qmin,qmax) |
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47 | Variable num=256, qmin=.001, qmax=.7 |
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48 | Prompt num "Enter number of data points for model: " |
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49 | Prompt qmin "Enter minimum q-value (-1) for model: " |
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50 | Prompt qmax "Enter maximum q-value (-1) for model: " |
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51 | // |
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52 | Make/O/D/n=(num) xwave_BinaryHS, ywave_BinaryHS |
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53 | xwave_BinaryHS = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
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54 | Make/O/D coef_BinaryHS = {100,25,0.2,0.1,3.5e-6,0.5e-6,6.36e-6,0.001} //CH#2 |
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55 | make/o/t parameters_BinaryHS = {"large radius","small radius","volume fraction large spheres","volume fraction small spheres","large sphere SLD","small sphere SLD","solvent SLD","Incoherent Bgd (cm-1)"} |
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56 | Edit parameters_BinaryHS, coef_BinaryHS |
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57 | ModifyTable width(parameters_BinaryHS)=160 |
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58 | ModifyTable width(coef_BinaryHS)=90 |
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59 | |
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60 | Variable/G root:g_BinaryHS |
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61 | g_BinaryHS := BinaryHS(coef_BinaryHS, ywave_BinaryHS,xwave_BinaryHS) |
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62 | Display ywave_BinaryHS vs xwave_BinaryHS |
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63 | ModifyGraph marker=29, msize=2, mode=4 |
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64 | ModifyGraph log=1 |
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65 | Label bottom "q (\\S-1\\M) " |
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66 | Label left "I(q) (cm\\S-1\\M)" |
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67 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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68 | End |
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69 | |
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70 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
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71 | Proc PlotSmeared_BinaryHS(str) |
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72 | String str |
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73 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
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74 | |
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75 | // if any of the resolution waves are missing => abort |
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76 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
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77 | Abort |
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78 | endif |
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79 | |
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80 | SetDataFolder $("root:"+str) |
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81 | |
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82 | // Setup parameter table for model function |
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83 | Make/O/D smear_coef_BinaryHS = {100,25,0.2,0.1,3.5e-6,0.5e-6,6.36e-6,0.001} //CH#4 |
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84 | make/o/t smear_parameters_BinaryHS = {"large radius","small radius","volume fraction large spheres","volume fraction small spheres","large sphere SLD","small sphere SLD","solvent SLD","Incoherent Bgd (cm-1)"} |
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85 | Edit smear_parameters_BinaryHS,smear_coef_BinaryHS //display parameters in a table |
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86 | ModifyTable width(smear_parameters_BinaryHS)=160 |
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87 | ModifyTable width(smear_coef_BinaryHS)=90 |
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88 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
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89 | // make extra copy of experimental q-values for easy plotting |
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90 | Duplicate/O $(str+"_q") smeared_BinaryHS,smeared_qvals // |
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91 | SetScale d,0,0,"1/cm",smeared_BinaryHS // |
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92 | |
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93 | Variable/G gs_BinaryHS=0 |
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94 | gs_BinaryHS := fBinaryHS_Smeared(smear_coef_BinaryHS,smeared_BinaryHS,smeared_qvals) //this wrapper fills the STRUCT |
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95 | |
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96 | Display smeared_BinaryHS vs smeared_qvals // |
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97 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
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98 | Label bottom "q (\\S-1\\M)" |
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99 | Label left "I(q) (cm\\S-1\\M)" |
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100 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
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101 | |
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102 | SetDataFolder root: |
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103 | End |
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104 | |
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105 | |
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106 | |
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107 | //AAO version, uses XOP if available |
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108 | // simply calls the original single point calculation with |
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109 | // a wave assignment (this will behave nicely if given point ranges) |
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110 | Function BinaryHS(cw,yw,xw) : FitFunc |
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111 | Wave cw,yw,xw |
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112 | |
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113 | #if exists("BinaryHSX") |
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114 | yw = BinaryHSX(cw,xw) |
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115 | #else |
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116 | yw = fBinaryHS(cw,xw) |
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117 | #endif |
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118 | return(0) |
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119 | End |
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120 | |
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121 | |
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122 | //CH#1 |
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123 | // you should write your function to calculate the intensity |
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124 | // for a single q-value (that's the input parameter x) |
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125 | // based on the wave (array) of parameters that you send it (w) |
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126 | // |
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127 | Function fBinaryHS(w,x) : FitFunc |
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128 | Wave w |
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129 | Variable x |
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130 | // Input (fitting) variables are: |
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131 | // larger sphere radius(angstroms) = guess[0] |
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132 | // smaller sphere radius (A) = w[1] |
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133 | // number fraction of larger spheres = guess[2] |
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134 | // total volume fraction of spheres = guess[3] |
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135 | // size ratio, alpha(0<a<1) = derived |
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136 | // SLD(A-2) of larger particle = guess[4] |
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137 | // SLD(A-2) of smaller particle = guess[5] |
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138 | // SLD(A-2) of the solvent = guess[6] |
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139 | //background = guess[7] |
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140 | |
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141 | // give them nice names |
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142 | Variable r2,r1,nf2,phi,aa,rho2,rho1,rhos,inten,bgd |
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143 | Variable err,psf11,psf12,psf22 |
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144 | Variable phi1,phi2,phr,a3 |
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145 | |
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146 | r2 = w[0] |
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147 | r1 = w[1] |
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148 | phi2 = w[2] |
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149 | phi1 = w[3] |
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150 | rho2 = w[4] |
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151 | rho1 = w[5] |
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152 | rhos = w[6] |
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153 | bgd = w[7] |
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154 | |
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155 | phi = w[2] + w[3] //total volume fraction |
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156 | aa = r1/r2 //alpha(0<a<1) |
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157 | |
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158 | //calculate the number fraction of larger spheres (eqn 2 in reference) |
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159 | a3=aa^3 |
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160 | phr=phi2/phi |
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161 | nf2 = phr*a3/(1-phr+phr*a3) |
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162 | // calculate the PSF's here |
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163 | |
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164 | err = Ashcroft(x,r2,nf2,aa,phi,psf11,psf22,psf12) |
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165 | |
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166 | // /* do form factor calculations */ |
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167 | Variable v1,v2,n1,n2,qr1,qr2,b1,b2 |
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168 | v1 = 4.0*PI/3.0*r1*r1*r1 |
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169 | v2 = 4.0*PI/3.0*r2*r2*r2 |
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170 | // a3 = aa*aa*aa |
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171 | // phi1 = phi*(1.0-nf2)*a3/(nf2+(1.0-nf2)*a3) |
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172 | // phi2 = phi - phi1 |
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173 | n1 = phi1/v1 |
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174 | n2 = phi2/v2 |
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175 | |
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176 | qr1 = r1*x |
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177 | qr2 = r2*x |
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178 | b1 = r1*r1*r1*(rho1-rhos)*BHSbfunc(qr1) |
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179 | b2 = r2*r2*r2*(rho2-rhos)*BHSbfunc(qr2) |
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180 | inten = n1*b1*b1*psf11 |
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181 | inten += sqrt(n1*n2)*2.0*b1*b2*psf12 |
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182 | inten += n2*b2*b2*psf22 |
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183 | ///* convert I(1/A) to (1/cm) */ |
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184 | inten *= 1.0e8 |
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185 | |
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186 | inten += bgd |
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187 | Return (inten) |
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188 | End |
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189 | |
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190 | //AAO version, uses XOP if available |
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191 | // simply calls the original single point calculation with |
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192 | // a wave assignment (this will behave nicely if given point ranges) |
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193 | Function BinaryHS_PSF11(cw,yw,xw) : FitFunc |
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194 | Wave cw,yw,xw |
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195 | |
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196 | #if exists("BinaryHS_PSF11X") |
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197 | yw = BinaryHS_PSF11X(cw,xw) |
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198 | #else |
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199 | yw = fBinaryHS_PSF11(cw,xw) |
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200 | #endif |
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201 | return(0) |
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202 | End |
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203 | |
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204 | Function fBinaryHS_PSF11(w,x) : FitFunc |
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205 | Wave w |
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206 | Variable x |
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207 | // Input (fitting) variables are: |
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208 | // larger sphere radius(angstroms) = guess[0] |
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209 | // smaller sphere radius (A) = w[1] |
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210 | // number fraction of larger spheres = guess[2] |
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211 | // total volume fraction of spheres = guess[3] |
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212 | // size ratio, alpha(0<a<1) = derived |
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213 | // SLD(A-2) of larger particle = guess[4] |
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214 | // SLD(A-2) of smaller particle = guess[5] |
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215 | // SLD(A-2) of the solvent = guess[6] |
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216 | //background = guess[7] |
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217 | |
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218 | // give them nice names |
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219 | Variable r2,r1,nf2,phi,aa,rho2,rho1,rhos,inten,bgd |
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220 | Variable err,psf11,psf12,psf22 |
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221 | Variable phi1,phi2,a3,phr |
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222 | |
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223 | r2 = w[0] |
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224 | r1 = w[1] |
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225 | phi2 = w[2] |
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226 | phi1 = w[3] |
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227 | rho2 = w[4] |
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228 | rho1 = w[5] |
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229 | rhos = w[6] |
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230 | bgd = w[7] |
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231 | |
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232 | phi = w[2] + w[3] //total volume fraction |
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233 | aa = r1/r2 //alpha(0<a<1) |
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234 | |
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235 | //calculate the number fraction of larger spheres (eqn 2 in reference) |
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236 | a3=aa^3 |
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237 | phr=phi2/phi |
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238 | nf2 = phr*a3/(1-phr+phr*a3) |
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239 | |
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240 | // calculate the PSF's here |
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241 | |
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242 | err = Ashcroft(x,r2,nf2,aa,phi,psf11,psf22,psf12) |
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243 | return(psf11) |
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244 | End |
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245 | |
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246 | //AAO version, uses XOP if available |
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247 | // simply calls the original single point calculation with |
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248 | // a wave assignment (this will behave nicely if given point ranges) |
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249 | Function BinaryHS_PSF12(cw,yw,xw) : FitFunc |
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250 | Wave cw,yw,xw |
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251 | |
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252 | #if exists("BinaryHS_PSF12X") |
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253 | yw = BinaryHS_PSF12X(cw,xw) |
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254 | #else |
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255 | yw = fBinaryHS_PSF12(cw,xw) |
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256 | #endif |
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257 | return(0) |
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258 | End |
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259 | |
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260 | Function fBinaryHS_PSF12(w,x) : FitFunc |
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261 | Wave w |
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262 | Variable x |
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263 | // Input (fitting) variables are: |
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264 | // larger sphere radius(angstroms) = guess[0] |
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265 | // smaller sphere radius (A) = w[1] |
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266 | // number fraction of larger spheres = guess[2] |
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267 | // total volume fraction of spheres = guess[3] |
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268 | // size ratio, alpha(0<a<1) = derived |
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269 | // SLD(A-2) of larger particle = guess[4] |
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270 | // SLD(A-2) of smaller particle = guess[5] |
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271 | // SLD(A-2) of the solvent = guess[6] |
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272 | //background = guess[7] |
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273 | |
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274 | // give them nice names |
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275 | Variable r2,r1,nf2,phi,aa,rho2,rho1,rhos,inten,bgd |
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276 | Variable err,psf11,psf12,psf22 |
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277 | Variable phi1,phi2,a3,phr |
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278 | |
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279 | r2 = w[0] |
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280 | r1 = w[1] |
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281 | phi2 = w[2] |
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282 | phi1 = w[3] |
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283 | rho2 = w[4] |
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284 | rho1 = w[5] |
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285 | rhos = w[6] |
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286 | bgd = w[7] |
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287 | |
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288 | phi = w[2] + w[3] //total volume fraction |
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289 | aa = r1/r2 //alpha(0<a<1) |
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290 | |
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291 | //calculate the number fraction of larger spheres (eqn 2 in reference) |
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292 | a3=aa^3 |
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293 | phr=phi2/phi |
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294 | nf2 = phr*a3/(1-phr+phr*a3) |
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295 | |
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296 | // calculate the PSF's here |
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297 | |
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298 | err = Ashcroft(x,r2,nf2,aa,phi,psf11,psf22,psf12) |
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299 | return(psf12) |
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300 | End |
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301 | |
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302 | //AAO version, uses XOP if available |
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303 | // simply calls the original single point calculation with |
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304 | // a wave assignment (this will behave nicely if given point ranges) |
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305 | Function BinaryHS_PSF22(cw,yw,xw) : FitFunc |
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306 | Wave cw,yw,xw |
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307 | |
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308 | #if exists("BinaryHS_PSF22X") |
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309 | yw = BinaryHS_PSF22X(cw,xw) |
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310 | #else |
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311 | yw = fBinaryHS_PSF22(cw,xw) |
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312 | #endif |
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313 | return(0) |
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314 | End |
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315 | |
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316 | Function fBinaryHS_PSF22(w,x) : FitFunc |
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317 | Wave w |
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318 | Variable x |
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319 | // Input (fitting) variables are: |
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320 | // larger sphere radius(angstroms) = guess[0] |
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321 | // smaller sphere radius (A) = w[1] |
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322 | // number fraction of larger spheres = guess[2] |
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323 | // total volume fraction of spheres = guess[3] |
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324 | // size ratio, alpha(0<a<1) = derived |
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325 | // SLD(A-2) of larger particle = guess[4] |
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326 | // SLD(A-2) of smaller particle = guess[5] |
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327 | // SLD(A-2) of the solvent = guess[6] |
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328 | //background = guess[7] |
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329 | |
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330 | // give them nice names |
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331 | Variable r2,r1,nf2,phi,aa,rho2,rho1,rhos,inten,bgd |
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332 | Variable err,psf11,psf12,psf22 |
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333 | Variable phi1,phi2,phr,a3 |
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334 | |
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335 | r2 = w[0] |
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336 | r1 = w[1] |
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337 | phi2 = w[2] |
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338 | phi1 = w[3] |
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339 | rho2 = w[4] |
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340 | rho1 = w[5] |
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341 | rhos = w[6] |
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342 | bgd = w[7] |
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343 | |
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344 | phi = w[2] + w[3] //total volume fraction |
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345 | aa = r1/r2 //alpha(0<a<1) |
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346 | |
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347 | //calculate the number fraction of larger spheres (eqn 2 in reference) |
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348 | a3=aa^3 |
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349 | phr=phi2/phi |
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350 | nf2 = phr*a3/(1-phr+phr*a3) |
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351 | // calculate the PSF's here |
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352 | |
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353 | err = Ashcroft(x,r2,nf2,aa,phi,psf11,psf22,psf12) |
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354 | return(psf22) |
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355 | End |
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356 | |
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357 | Function BHSbfunc(qr) |
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358 | Variable qr |
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359 | |
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360 | Variable ans |
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361 | |
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362 | ans = 4.0*pi*(sin(qr)-qr*cos(qr))/qr/qr/qr |
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363 | return(ans) |
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364 | End |
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365 | |
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366 | |
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367 | Function Ashcroft(qval,r2,nf2,aa,phi,s11,s22,s12) |
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368 | Variable qval,r2,nf2,aa,phi,&s11,&s22,&s12 |
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369 | |
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370 | // CALCULATE CONSTANT TERMS |
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371 | Variable s1,s2,v,a3,v1,v2,g11,g12,g22,wmv,wmv3,wmv4 |
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372 | Variable a1,a2i,a2,b1,b2,b12,gm1,gm12 |
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373 | Variable err,yy,ay,ay2,ay3,t1,t2,t3,f11,y2,y3,tt1,tt2,tt3 |
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374 | Variable c11,c22,c12,f12,f22,ttt1,ttt2,ttt3,ttt4,yl,y13 |
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375 | Variable t21,t22,t23,t31,t32,t33,t41,t42,yl3,wma3,y1 |
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376 | |
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377 | s2 = 2.0*r2 |
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378 | s1 = aa*s2 |
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379 | v = phi |
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380 | a3 = aa*aa*aa |
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381 | V1=((1.-nf2)*A3/(nf2+(1.-nf2)*A3))*V |
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382 | V2=(nf2/(nf2+(1.-nf2)*A3))*V |
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383 | G11=((1.+.5*V)+1.5*V2*(aa-1.))/(1.-V)/(1.-V) |
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384 | G22=((1.+.5*V)+1.5*V1*(1./aa-1.))/(1.-V)/(1.-v) |
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385 | G12=((1.+.5*V)+1.5*(1.-aa)*(V1-V2)/(1.+aa))/(1.-V)/(1.-v) |
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386 | wmv = 1/(1.-v) |
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387 | wmv3 = wmv*wmv*wmv |
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388 | wmv4 = wmv*wmv3 |
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389 | A1=3.*wmv4*((V1+A3*V2)*(1.+V+V*v)-3.*V1*V2*(1.-aa)*(1.-aa)*(1.+V1+aa*(1.+V2))) + ((V1+A3*V2)*(1.+2.*V)+(1.+V+V*v)-3.*V1*V2*(1.-aa)*(1.-aa)-3.*V2*(1.-aa)*(1.-aa)*(1.+V1+aa*(1.+V2)))*wmv3 |
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390 | A2I=((V1+A3*V2)*(1.+V+V*v)-3.*V1*V2*(1.-aa)*(1.-aa)*(1.+V1+aa*(1.+V2)))*3*wmv4 + ((V1+A3*V2)*(1.+2.*V)+A3*(1.+V+V*v)-3.*V1*V2*(1.-aa)*(1.-aa)*aa-3.*V1*(1.-aa)*(1.-aa)*(1.+V1+aa*(1.+V2)))*wmv3 |
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391 | A2=A2I/a3 |
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392 | B1=-6.*(V1*G11*g11+.25*V2*(1.+aa)*(1.+aa)*aa*G12*g12) |
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393 | B2=-6.*(V2*G22*g22+.25*V1/A3*(1.+aa)*(1.+aa)*G12*g12) |
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394 | B12=-3.*aa*(1.+aa)*(V1*G11/aa/aa+V2*G22)*G12 |
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395 | GM1=(V1*A1+A3*V2*A2)*.5 |
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396 | GM12=2.*GM1*(1.-aa)/aa |
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397 | //C |
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398 | //C CALCULATE THE DIRECT CORRELATION FUNCTIONS AND PRINT RESULTS |
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399 | //C |
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400 | // DO 20 J=1,npts |
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401 | |
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402 | yy=qval*s2 |
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403 | //c calculate direct correlation functions |
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404 | //c ----c11 |
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405 | AY=aa*yy |
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406 | ay2 = ay*ay |
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407 | ay3 = ay*ay*ay |
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408 | T1=A1*(SIN(AY)-AY*COS(AY)) |
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409 | T2=B1*(2.*AY*sin(AY)-(AY2-2.)*cos(AY)-2.)/AY |
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410 | T3=GM1*((4.*AY*ay2-24.*AY)*sin(AY)-(AY2*ay2-12.*AY2+24.)*cos(AY)+24.)/AY3 |
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411 | F11=24.*V1*(T1+T2+T3)/AY3 |
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412 | |
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413 | //c ------c22 |
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414 | y2=yy*yy |
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415 | y3=yy*y2 |
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416 | TT1=A2*(sin(yy)-yy*cos(yy)) |
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417 | TT2=B2*(2.*yy*sin(yy)-(Y2-2.)*cos(yy)-2.)/yy |
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418 | TT3=GM1*((4.*Y3-24.*yy)*sin(yy)-(Y2*y2-12.*Y2+24.)*cos(yy)+24.)/ay3 |
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419 | F22=24.*V2*(TT1+TT2+TT3)/Y3 |
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420 | |
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421 | //c -----c12 |
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422 | YL=.5*yy*(1.-aa) |
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423 | yl3=yl*yl*yl |
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424 | wma3 = (1.-aa)*(1.-aa)*(1.-aa) |
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425 | Y1=aa*yy |
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426 | y13 = y1*y1*y1 |
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427 | TTT1=3.*wma3*V*sqrt(nf2)*sqrt(1.-nf2)*A1*(sin(YL)-YL*cos(YL))/((nf2+(1.-nf2)*A3)*YL3) |
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428 | T21=B12*(2.*Y1*cos(Y1)+(Y1^2-2.)*sin(Y1)) |
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429 | T22=GM12*((3.*Y1*y1-6.)*cos(Y1)+(Y1^3-6.*Y1)*sin(Y1)+6.)/Y1 |
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430 | T23=GM1*((4.*Y13-24.*Y1)*cos(Y1)+(Y13*y1-12.*Y1*y1+24.)*sin(Y1))/(Y1*y1) |
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431 | T31=B12*(2.*Y1*sin(Y1)-(Y1^2-2.)*cos(Y1)-2.) |
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432 | T32=GM12*((3.*Y1^2-6.)*sin(Y1)-(Y1^3-6.*Y1)*cos(Y1))/Y1 |
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433 | T33=GM1*((4.*Y13-24.*Y1)*sin(Y1)-(Y13*y1-12.*Y1*y1+24.)*cos(Y1)+24.)/(y1*y1) |
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434 | T41=cos(YL)*((sin(Y1)-Y1*cos(Y1))/(Y1*y1) + (1.-aa)/(2.*aa)*(1.-cos(Y1))/Y1) |
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435 | T42=sin(YL)*((cos(Y1)+Y1*sin(Y1)-1.)/(Y1*y1) + (1.-aa)/(2.*aa)*sin(Y1)/Y1) |
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436 | TTT2=sin(YL)*(T21+T22+T23)/(y13*y1) |
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437 | TTT3=cos(YL)*(T31+T32+T33)/(y13*y1) |
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438 | TTT4=A1*(T41+T42)/Y1 |
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439 | F12=TTT1+24.*V*sqrt(nf2)*sqrt(1.-nf2)*A3*(TTT2+TTT3+TTT4)/(nf2+(1.-nf2)*A3) |
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440 | |
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441 | C11=F11 |
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442 | C22=F22 |
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443 | C12=F12 |
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444 | S11=1./(1.+C11-(C12)*c12/(1.+C22)) |
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445 | S22=1./(1.+C22-(C12)*c12/(1.+C11)) |
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446 | S12=-C12/((1.+C11)*(1.+C22)-(C12)*(c12)) |
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447 | |
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448 | return(err) |
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449 | End |
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450 | |
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451 | |
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452 | //wrapper to calculate the smeared model as an AAO-Struct |
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453 | // fills the struct and calls the ususal function with the STRUCT parameter |
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454 | // |
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455 | // used only for the dependency, not for fitting |
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456 | // |
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457 | Function fBinaryHS_Smeared(coefW,yW,xW) |
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458 | Wave coefW,yW,xW |
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459 | |
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460 | String str = getWavesDataFolder(yW,0) |
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461 | String DF="root:"+str+":" |
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462 | |
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463 | WAVE resW = $(DF+str+"_res") |
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464 | |
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465 | STRUCT ResSmearAAOStruct fs |
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466 | WAVE fs.coefW = coefW |
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467 | WAVE fs.yW = yW |
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468 | WAVE fs.xW = xW |
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469 | WAVE fs.resW = resW |
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470 | |
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471 | Variable err |
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472 | err = BinaryHS_Smeared(fs) |
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473 | |
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474 | return (0) |
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475 | End |
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476 | |
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477 | // this is all there is to the smeared calculation! |
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478 | Function BinaryHS_Smeared(s) :FitFunc |
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479 | Struct ResSmearAAOStruct &s |
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480 | |
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481 | // the name of your unsmeared model (AAO) is the first argument |
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482 | s.yW = Smear_Model_20(BinaryHS,s.coefW,s.xW,s.resW) |
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483 | |
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484 | return(0) |
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485 | End |
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486 | |
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487 | |
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488 | |
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489 | Macro Plot_BinaryHS_PSF() |
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490 | |
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491 | if(WaveExists(coef_BinaryHS)==0) |
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492 | abort "You need to plot the model first to create the coefficient table" |
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493 | Endif |
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494 | |
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495 | Make/O/D/n=(numpnts(xwave_BinaryHS)) psf11_BinaryHS,psf12_BinaryHS,psf22_BinaryHS,QD2_BinaryHS |
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496 | |
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497 | psf11_BinaryHS := BinaryHS_psf11(coef_BinaryHS, xwave_BinaryHS) |
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498 | psf12_BinaryHS := BinaryHS_psf12(coef_BinaryHS, xwave_BinaryHS) |
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499 | psf22_BinaryHS := BinaryHS_psf22(coef_BinaryHS, xwave_BinaryHS) |
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500 | QD2_BinaryHS := xwave_BinaryHS*coef_BinaryHS[0]*2 |
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501 | // Display psf11_BinaryHS vs xwave_BinaryHS |
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502 | // AppendtoGraph psf12_BinaryHS vs xwave_BinaryHS |
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503 | // AppendtoGraph psf22_BinaryHS vs xwave_BinaryHS |
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504 | |
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505 | Display psf11_BinaryHS vs QD2_BinaryHS |
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506 | AppendtoGraph psf12_BinaryHS vs QD2_BinaryHS |
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507 | AppendtoGraph psf22_BinaryHS vs QD2_BinaryHS |
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508 | |
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509 | ModifyGraph marker=19, msize=2, mode=4 |
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510 | ModifyGraph lsize=2,rgb(psf12_BinaryHS)=(2,39321,1) |
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511 | ModifyGraph rgb(psf22_BinaryHS)=(0,0,65535) |
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512 | ModifyGraph log=0,grid=1,mirror=2 |
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513 | SetAxis bottom 0,30 |
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514 | Label bottom "q*LargeDiameter" |
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515 | Label left "Sij(q)" |
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516 | Legend |
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517 | // |
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518 | End |
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519 | |
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520 | |
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521 | //useful for finding the parameters that duplicate the |
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522 | //figures in the original reference (uses the same notation) |
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523 | //automatically changes the coefficient wave |
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524 | Macro Duplicate_AL_Parameters(eta,xx,alpha,Rlarge) |
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525 | Variable eta=0.45,xx=0.4,alpha=0.7,Rlarge=100 |
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526 | |
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527 | Variable r1,phi1,phi2,a3 |
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528 | r1 = alpha*Rlarge |
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529 | a3 = alpha*alpha*alpha |
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530 | phi1 = eta*(1.0-xx)*a3/(xx+(1.0-xx)*a3) //eqn [2] |
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531 | phi2 = eta - phi1 |
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532 | |
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533 | Print "phi (larger) = ",phi2 |
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534 | Print "phi (smaller) = ",phi1 |
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535 | Print "Radius (smaller) = ",r1 |
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536 | |
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537 | coef_BinaryHS[2] = phi2 |
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538 | coef_BinaryHS[3] = phi1 |
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539 | coef_BinaryHS[1] = r1 |
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540 | End |
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541 | |
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542 | //calculates number fractions of each population based on the |
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543 | //coef_BinaryHS parameters |
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544 | Macro Calculate_BHS_Parameters() |
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545 | |
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546 | if(exists("coef_BinaryHS") != 1) |
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547 | Abort "You must plot the BHS model first to create the coefficient wave" |
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548 | endif |
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549 | Variable r1,r2,phi1,phi2,aa //same notation as paper - r2 is LARGER |
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550 | Variable a3,xx,phi |
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551 | r1 = coef_BinaryHS[1] |
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552 | r2 = coef_BinaryHS[0] |
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553 | phi1 = coef_BinaryHS[3] |
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554 | phi2 = coef_BinaryHS[2] |
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555 | |
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556 | phi = phi1+phi2 |
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557 | aa = r1/r2 |
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558 | a3 = aa^3 |
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559 | |
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560 | xx = phi2/phi*a3 |
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561 | xx /= (1-(phi2/phi)+(phi2/phi)*a3) |
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562 | |
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563 | Print "Number fraction (larger) = ",xx |
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564 | Print "Number fraction (smaller) = ",1-xx |
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565 | |
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566 | End |
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