[81dd619] | 1 | double form_volume(double equat_core, |
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| 2 | double polar_core, |
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| 3 | double equat_shell, |
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| 4 | double polar_shell); |
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| 5 | double Iq(double q, |
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| 6 | double equat_core, |
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| 7 | double polar_core, |
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| 8 | double equat_shell, |
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| 9 | double polar_shell, |
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| 10 | double core_sld, |
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| 11 | double shell_sld, |
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| 12 | double solvent_sld); |
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| 13 | |
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| 14 | |
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| 15 | double Iqxy(double qx, double qy, |
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| 16 | double equat_core, |
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| 17 | double polar_core, |
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| 18 | double equat_shell, |
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| 19 | double polar_shell, |
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| 20 | double core_sld, |
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| 21 | double shell_sld, |
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| 22 | double solvent_sld, |
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| 23 | double theta, |
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| 24 | double phi); |
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| 25 | |
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| 26 | |
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| 27 | double form_volume(double equat_core, |
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| 28 | double polar_core, |
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| 29 | double equat_shell, |
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| 30 | double polar_shell) |
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| 31 | { |
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| 32 | double vol = 4.0*M_PI/3.0*equat_shell*equat_shell*polar_shell; |
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| 33 | return vol; |
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| 34 | } |
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| 35 | |
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| 36 | static double |
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| 37 | core_shell_ellipsoid_kernel(double q, |
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| 38 | double equat_core, |
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| 39 | double polar_core, |
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| 40 | double equat_shell, |
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| 41 | double polar_shell, |
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| 42 | double core_sld, |
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| 43 | double shell_sld, |
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| 44 | double solvent_sld) |
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| 45 | { |
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| 46 | double delpc,delps; |
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| 47 | double uplim,lolim; //upper and lower integration limits |
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| 48 | double summ,zi,yyy,answer; //running tally of integration |
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| 49 | |
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| 50 | lolim = 0.0; |
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| 51 | uplim = 1.0; |
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| 52 | |
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| 53 | summ = 0.0; //initialize intergral |
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| 54 | |
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| 55 | delpc = core_sld - shell_sld; //core - shell |
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| 56 | delps = shell_sld - solvent_sld; //shell - solvent |
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| 57 | |
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| 58 | for(int i=0;i<76;i++) { |
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| 59 | zi = ( Gauss76Z[i]*(uplim-lolim) + uplim + lolim )/2.0; |
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| 60 | yyy = Gauss76Wt[i] * gfn4(zi, |
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| 61 | equat_core, |
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| 62 | polar_core, |
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| 63 | equat_shell, |
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| 64 | polar_shell, |
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| 65 | delpc, |
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| 66 | delps, |
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| 67 | q); |
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| 68 | summ += yyy; |
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| 69 | } |
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| 70 | |
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| 71 | answer = (uplim-lolim)/2.0*summ; |
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| 72 | |
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| 73 | //convert to [cm-1] |
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| 74 | answer *= 1.0e-4; |
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| 75 | |
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| 76 | return answer; |
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| 77 | } |
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| 78 | |
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| 79 | static double |
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| 80 | core_shell_ellipsoid_kernel_2d(double q, double q_x, double q_y, |
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| 81 | double equat_core, |
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| 82 | double polar_core, |
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| 83 | double equat_shell, |
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| 84 | double polar_shell, |
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| 85 | double core_sld, |
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| 86 | double shell_sld, |
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| 87 | double solvent_sld, |
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| 88 | double theta, |
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| 89 | double phi) |
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| 90 | { |
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| 91 | double cyl_x, cyl_y; |
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| 92 | double cos_val; |
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| 93 | double answer; |
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| 94 | double sldcs,sldss; |
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| 95 | |
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| 96 | //convert angle degree to radian |
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| 97 | theta = theta * M_PI/180.0; |
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| 98 | phi = phi * M_PI/180.0; |
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| 99 | |
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| 100 | |
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| 101 | // ellipsoid orientation, the axis of the rotation is consistent with the ploar axis. |
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| 102 | cyl_x = cos(theta) * cos(phi); |
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| 103 | cyl_y = sin(theta); |
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| 104 | |
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| 105 | sldcs = core_sld - shell_sld; |
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| 106 | sldss = shell_sld- solvent_sld; |
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| 107 | |
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| 108 | // Compute the angle btw vector q and the |
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| 109 | // axis of the cylinder |
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| 110 | cos_val = cyl_x*q_x + cyl_y*q_y; |
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| 111 | |
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| 112 | // Call the IGOR library function to get the kernel: MUST use gfn4 not gf2 because of the def of params. |
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| 113 | answer = gfn4(cos_val, |
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| 114 | equat_core, |
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| 115 | polar_core, |
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| 116 | equat_shell, |
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| 117 | polar_shell, |
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| 118 | sldcs, |
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| 119 | sldss, |
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| 120 | q); |
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| 121 | |
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| 122 | //convert to [cm-1] |
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| 123 | answer *= 1.0e-4; |
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| 124 | |
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| 125 | return answer; |
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| 126 | } |
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| 127 | |
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| 128 | double Iq(double q, |
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| 129 | double equat_core, |
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| 130 | double polar_core, |
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| 131 | double equat_shell, |
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| 132 | double polar_shell, |
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| 133 | double core_sld, |
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| 134 | double shell_sld, |
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| 135 | double solvent_sld) |
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| 136 | { |
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| 137 | double intensity = core_shell_ellipsoid_kernel(q, |
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| 138 | equat_core, |
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| 139 | polar_core, |
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| 140 | equat_shell, |
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| 141 | polar_shell, |
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| 142 | core_sld, |
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| 143 | shell_sld, |
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| 144 | solvent_sld); |
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| 145 | |
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| 146 | return intensity; |
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| 147 | } |
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| 148 | |
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| 149 | |
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| 150 | double Iqxy(double qx, double qy, |
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| 151 | double equat_core, |
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| 152 | double polar_core, |
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| 153 | double equat_shell, |
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| 154 | double polar_shell, |
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| 155 | double core_sld, |
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| 156 | double shell_sld, |
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| 157 | double solvent_sld, |
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| 158 | double theta, |
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| 159 | double phi) |
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| 160 | { |
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| 161 | double q; |
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| 162 | q = sqrt(qx*qx+qy*qy); |
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| 163 | double intensity = core_shell_ellipsoid_kernel_2d(q, qx/q, qy/q, |
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| 164 | equat_core, |
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| 165 | polar_core, |
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| 166 | equat_shell, |
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| 167 | polar_shell, |
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| 168 | core_sld, |
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| 169 | shell_sld, |
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| 170 | solvent_sld, |
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| 171 | theta, |
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| 172 | phi); |
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| 173 | |
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| 174 | return intensity; |
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| 175 | } |
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