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| 2 | #include <math.h> |
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| 3 | #include "models.hh" |
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| 4 | #include "parameters.hh" |
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| 5 | #include <stdio.h> |
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| 6 | using namespace std; |
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| 7 | |
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| 8 | extern "C" { |
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| 9 | #include "spheresld.h" |
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| 10 | } |
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| 11 | |
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| 12 | SphereSLDModel :: SphereSLDModel() { |
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| 13 | n_shells = Parameter(1.0); |
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| 14 | scale = Parameter(1.0); |
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| 15 | thick_inter0 = Parameter(1.0, true); |
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| 16 | thick_inter0.set_min(0.0); |
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| 17 | func_inter0 = Parameter(0); |
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| 18 | sld_core0 = Parameter(2.07e-06); |
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| 19 | sld_solv = Parameter(1.0e-06); |
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| 20 | background = Parameter(0.0); |
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| 21 | |
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| 22 | |
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| 23 | sld_flat1 = Parameter(2.7e-06); |
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| 24 | sld_flat2 = Parameter(3.5e-06); |
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| 25 | sld_flat3 = Parameter(4.0e-06); |
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| 26 | sld_flat4 = Parameter(3.5e-06); |
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| 27 | sld_flat5 = Parameter(4.0e-06); |
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| 28 | sld_flat6 = Parameter(3.5e-06); |
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| 29 | sld_flat7 = Parameter(4.0e-06); |
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| 30 | sld_flat8 = Parameter(3.5e-06); |
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| 31 | sld_flat9 = Parameter(4.0e-06); |
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| 32 | sld_flat10 = Parameter(3.5e-06); |
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| 33 | |
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| 34 | |
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| 35 | thick_inter1 = Parameter(1.0); |
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| 36 | thick_inter2 = Parameter(1.0); |
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| 37 | thick_inter3 = Parameter(1.0); |
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| 38 | thick_inter4 = Parameter(1.0); |
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| 39 | thick_inter5 = Parameter(1.0); |
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| 40 | thick_inter6 = Parameter(1.0); |
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| 41 | thick_inter7 = Parameter(1.0); |
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| 42 | thick_inter8 = Parameter(1.0); |
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| 43 | thick_inter9 = Parameter(1.0); |
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| 44 | thick_inter10 = Parameter(1.0); |
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| 45 | |
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| 46 | |
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| 47 | thick_flat1 = Parameter(100.0); |
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| 48 | thick_flat2 = Parameter(100.0); |
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| 49 | thick_flat3 = Parameter(100.0); |
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| 50 | thick_flat4 = Parameter(100.0); |
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| 51 | thick_flat5 = Parameter(100.0); |
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| 52 | thick_flat6 = Parameter(100.0); |
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| 53 | thick_flat7 = Parameter(100.0); |
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| 54 | thick_flat8 = Parameter(100.0); |
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| 55 | thick_flat9 = Parameter(100.0); |
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| 56 | thick_flat10 = Parameter(100.0); |
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| 57 | |
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| 58 | |
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| 59 | func_inter1 = Parameter(0); |
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| 60 | func_inter2 = Parameter(0); |
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| 61 | func_inter3 = Parameter(0); |
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| 62 | func_inter4 = Parameter(0); |
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| 63 | func_inter5 = Parameter(0); |
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| 64 | func_inter6 = Parameter(0); |
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| 65 | func_inter7 = Parameter(0); |
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| 66 | func_inter8 = Parameter(0); |
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| 67 | func_inter9 = Parameter(0); |
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| 68 | func_inter10 = Parameter(0); |
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| 69 | |
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| 70 | nu_inter1 = Parameter(2.5); |
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| 71 | nu_inter2 = Parameter(2.5); |
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| 72 | nu_inter3 = Parameter(2.5); |
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| 73 | nu_inter4 = Parameter(2.5); |
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| 74 | nu_inter5 = Parameter(2.5); |
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| 75 | nu_inter6 = Parameter(2.5); |
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| 76 | nu_inter7 = Parameter(2.5); |
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| 77 | nu_inter8 = Parameter(2.5); |
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| 78 | nu_inter9 = Parameter(2.5); |
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| 79 | nu_inter10 = Parameter(2.5); |
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| 80 | |
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| 81 | npts_inter = Parameter(35.0); |
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| 82 | nu_inter0 = Parameter(2.5); |
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| 83 | rad_core0 = Parameter(60.0, true); |
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| 84 | rad_core0.set_min(0.0); |
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| 85 | } |
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| 86 | |
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| 87 | /** |
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| 88 | * Function to evaluate 1D SphereSLD function |
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| 89 | * @param q: q-value |
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| 90 | * @return: function value |
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| 91 | */ |
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| 92 | double SphereSLDModel :: operator()(double q) { |
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| 93 | double dp[60]; |
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| 94 | // Fill parameter array for IGOR library |
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| 95 | // Add the background after averaging |
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| 96 | dp[0] = n_shells(); |
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| 97 | dp[1] = scale(); |
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| 98 | dp[2] = thick_inter0(); |
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| 99 | dp[3] = func_inter0(); |
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| 100 | dp[4] = sld_core0(); |
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| 101 | dp[5] = sld_solv(); |
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| 102 | dp[6] = 0.0; |
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| 103 | |
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| 104 | dp[7] = sld_flat1(); |
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| 105 | dp[8] = sld_flat2(); |
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| 106 | dp[9] = sld_flat3(); |
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| 107 | dp[10] = sld_flat4(); |
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| 108 | dp[11] = sld_flat5(); |
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| 109 | dp[12] = sld_flat6(); |
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| 110 | dp[13] = sld_flat7(); |
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| 111 | dp[14] = sld_flat8(); |
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| 112 | dp[15] = sld_flat9(); |
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| 113 | dp[16] = sld_flat10(); |
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| 114 | |
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| 115 | dp[17] = thick_inter1(); |
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| 116 | dp[18] = thick_inter2(); |
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| 117 | dp[19] = thick_inter3(); |
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| 118 | dp[20] = thick_inter4(); |
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| 119 | dp[21] = thick_inter5(); |
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| 120 | dp[22] = thick_inter6(); |
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| 121 | dp[23] = thick_inter7(); |
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| 122 | dp[24] = thick_inter8(); |
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| 123 | dp[25] = thick_inter9(); |
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| 124 | dp[26] = thick_inter10(); |
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| 125 | |
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| 126 | dp[27] = thick_flat1(); |
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| 127 | dp[28] = thick_flat2(); |
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| 128 | dp[29] = thick_flat3(); |
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| 129 | dp[30] = thick_flat4(); |
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| 130 | dp[31] = thick_flat5(); |
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| 131 | dp[32] = thick_flat6(); |
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| 132 | dp[33] = thick_flat7(); |
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| 133 | dp[34] = thick_flat8(); |
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| 134 | dp[35] = thick_flat9(); |
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| 135 | dp[36] = thick_flat10(); |
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| 136 | |
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| 137 | dp[37] = func_inter1(); |
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| 138 | dp[38] = func_inter2(); |
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| 139 | dp[39] = func_inter3(); |
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| 140 | dp[40] = func_inter4(); |
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| 141 | dp[41] = func_inter5(); |
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| 142 | dp[42] = func_inter6(); |
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| 143 | dp[43] = func_inter7(); |
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| 144 | dp[44] = func_inter8(); |
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| 145 | dp[45] = func_inter9(); |
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| 146 | dp[46] = func_inter10(); |
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| 147 | |
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| 148 | dp[47] = nu_inter1(); |
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| 149 | dp[48] = nu_inter2(); |
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| 150 | dp[49] = nu_inter3(); |
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| 151 | dp[50] = nu_inter4(); |
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| 152 | dp[51] = nu_inter5(); |
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| 153 | dp[52] = nu_inter6(); |
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| 154 | dp[53] = nu_inter7(); |
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| 155 | dp[54] = nu_inter8(); |
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| 156 | dp[55] = nu_inter9(); |
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| 157 | dp[56] = nu_inter10(); |
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| 158 | |
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| 159 | |
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| 160 | dp[57] = npts_inter(); |
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| 161 | dp[58] = nu_inter0(); |
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| 162 | dp[59] = rad_core0(); |
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| 163 | |
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| 164 | // No polydispersion supported in this model. |
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| 165 | // Get the dispersion points for the radius |
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| 166 | vector<WeightPoint> weights_rad_core0; |
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| 167 | rad_core0.get_weights(weights_rad_core0); |
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| 168 | vector<WeightPoint> weights_thick_inter0; |
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| 169 | thick_inter0.get_weights(weights_thick_inter0); |
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| 170 | // Perform the computation, with all weight points |
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| 171 | double sum = 0.0; |
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| 172 | double norm = 0.0; |
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| 173 | double vol = 0.0; |
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| 174 | |
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| 175 | // Loop over core weight points |
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| 176 | for(int i=0; i<weights_rad_core0.size(); i++) { |
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| 177 | dp[59] = weights_rad_core0[i].value; |
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| 178 | // Loop over thick_inter0 weight points |
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| 179 | for(int j=0; j<weights_thick_inter0.size(); j++) { |
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| 180 | dp[2] = weights_thick_inter0[j].value; |
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| 181 | |
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| 182 | //Un-normalize Sphere by volume |
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| 183 | sum += weights_rad_core0[i].weight * weights_thick_inter0[j].weight |
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| 184 | * sphere_sld_kernel(dp,q) * pow((weights_rad_core0[i].value + |
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| 185 | weights_thick_inter0[j].value),3.0); |
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| 186 | //Find average volume |
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| 187 | vol += weights_rad_core0[i].weight * weights_thick_inter0[j].weight |
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| 188 | * pow((weights_rad_core0[i].value+weights_thick_inter0[j].value),3.0); |
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| 189 | |
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| 190 | norm += weights_rad_core0[i].weight * weights_thick_inter0[j].weight; |
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| 191 | } |
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| 192 | } |
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| 193 | |
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| 194 | if (vol != 0.0 && norm != 0.0) { |
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| 195 | //Re-normalize by avg volume |
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| 196 | sum = sum/(vol/norm);} |
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| 197 | |
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| 198 | return sum/norm + background(); |
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| 199 | } |
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| 200 | |
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| 201 | /** |
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| 202 | * Function to evaluate 2D SphereSLD function |
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| 203 | * @param q_x: value of Q along x |
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| 204 | * @param q_y: value of Q along y |
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| 205 | * @return: function value |
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| 206 | */ |
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| 207 | double SphereSLDModel :: operator()(double qx, double qy) { |
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| 208 | double q = sqrt(qx*qx + qy*qy); |
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| 209 | return (*this).operator()(q); |
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| 210 | } |
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| 211 | |
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| 212 | /** |
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| 213 | * Function to evaluate SphereSLD function |
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| 214 | * @param pars: parameters of the SphereSLD |
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| 215 | * @param q: q-value |
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| 216 | * @param phi: angle phi |
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| 217 | * @return: function value |
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| 218 | */ |
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| 219 | double SphereSLDModel :: evaluate_rphi(double q, double phi) { |
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| 220 | return (*this).operator()(q); |
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| 221 | } |
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| 222 | |
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| 223 | /** |
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| 224 | * Function to calculate TOTAL radius |
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| 225 | * ToDo: Find What is the effective radius for this model. |
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| 226 | * @return: effective radius value |
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| 227 | */ |
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| 228 | // No polydispersion supported in this model. |
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| 229 | // Calculate max radius assumming max_radius = effective radius |
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| 230 | // Note that this max radius is not affected by sld of layer, sld of interface, or |
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| 231 | // sld of solvent. |
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| 232 | double SphereSLDModel :: calculate_ER() { |
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| 233 | SphereSLDParameters dp; |
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| 234 | |
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| 235 | dp.n_shells = n_shells(); |
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| 236 | |
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| 237 | dp.rad_core0 = rad_core0(); |
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| 238 | dp.thick_flat1 = thick_flat1(); |
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| 239 | dp.thick_flat2 = thick_flat2(); |
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| 240 | dp.thick_flat3 = thick_flat3(); |
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| 241 | dp.thick_flat4 = thick_flat4(); |
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| 242 | dp.thick_flat5 = thick_flat5(); |
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| 243 | dp.thick_flat6 = thick_flat6(); |
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| 244 | dp.thick_flat7 = thick_flat7(); |
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| 245 | dp.thick_flat8 = thick_flat8(); |
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| 246 | dp.thick_flat9 = thick_flat9(); |
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| 247 | dp.thick_flat10 = thick_flat10(); |
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| 248 | |
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| 249 | dp.thick_inter0 = thick_inter0(); |
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| 250 | dp.thick_inter1 = thick_inter1(); |
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| 251 | dp.thick_inter2 = thick_inter2(); |
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| 252 | dp.thick_inter3 = thick_inter3(); |
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| 253 | dp.thick_inter4 = thick_inter4(); |
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| 254 | dp.thick_inter5 = thick_inter5(); |
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| 255 | dp.thick_inter6 = thick_inter6(); |
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| 256 | dp.thick_inter7 = thick_inter7(); |
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| 257 | dp.thick_inter8 = thick_inter8(); |
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| 258 | dp.thick_inter9 = thick_inter9(); |
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| 259 | dp.thick_inter10 = thick_inter10(); |
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| 260 | |
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| 261 | double rad_out = 0.0; |
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| 262 | double out = 0.0; |
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| 263 | // Perform the computation, with all weight points |
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| 264 | double sum = 0.0; |
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| 265 | double norm = 0.0; |
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| 266 | |
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| 267 | // Get the dispersion points for the radius |
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| 268 | vector<WeightPoint> weights_rad_core0; |
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| 269 | rad_core0.get_weights(weights_rad_core0); |
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| 270 | |
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| 271 | // Get the dispersion points for the thick 1 |
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| 272 | vector<WeightPoint> weights_thick_inter0; |
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| 273 | thick_inter0.get_weights(weights_thick_inter0); |
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| 274 | // Loop over radius weight points |
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| 275 | for(int i=0; i<weights_rad_core0.size(); i++) { |
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| 276 | dp.rad_core0 = weights_rad_core0[i].value; |
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| 277 | // Loop over radius weight points |
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| 278 | for(int j=0; j<weights_thick_inter0.size(); j++) { |
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| 279 | dp.thick_inter0 = weights_thick_inter0[j].value; |
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| 280 | rad_out = dp.rad_core0 + dp.thick_inter0; |
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| 281 | if (dp.n_shells > 0) |
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| 282 | rad_out += dp.thick_flat1 + dp.thick_inter1; |
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| 283 | if (dp.n_shells > 1) |
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| 284 | rad_out += dp.thick_flat2 + dp.thick_inter2; |
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| 285 | if (dp.n_shells > 2) |
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| 286 | rad_out += dp.thick_flat3 + dp.thick_inter3; |
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| 287 | if (dp.n_shells > 3) |
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| 288 | rad_out += dp.thick_flat4 + dp.thick_inter4; |
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| 289 | if (dp.n_shells > 4) |
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| 290 | rad_out += dp.thick_flat5 + dp.thick_inter5; |
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| 291 | if (dp.n_shells > 5) |
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| 292 | rad_out += dp.thick_flat6 + dp.thick_inter6; |
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| 293 | if (dp.n_shells > 6) |
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| 294 | rad_out += dp.thick_flat7 + dp.thick_inter7; |
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| 295 | if (dp.n_shells > 7) |
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| 296 | rad_out += dp.thick_flat8 + dp.thick_inter8; |
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| 297 | if (dp.n_shells > 8) |
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| 298 | rad_out += dp.thick_flat9 + dp.thick_inter9; |
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| 299 | if (dp.n_shells > 9) |
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| 300 | rad_out += dp.thick_flat10 + dp.thick_inter10; |
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| 301 | sum += weights_rad_core0[i].weight*weights_thick_inter0[j].weight |
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| 302 | * (rad_out); |
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| 303 | norm += weights_rad_core0[i].weight*weights_thick_inter0[j].weight; |
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| 304 | } |
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| 305 | } |
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| 306 | if (norm != 0){ |
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| 307 | //return the averaged value |
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| 308 | out = sum/norm;} |
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| 309 | else{ |
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| 310 | //return normal value |
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| 311 | out = dp.rad_core0 + dp.thick_inter0; |
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| 312 | if (dp.n_shells > 0) |
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| 313 | out += dp.thick_flat1 + dp.thick_inter1; |
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| 314 | if (dp.n_shells > 1) |
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| 315 | out += dp.thick_flat2 + dp.thick_inter2; |
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| 316 | if (dp.n_shells > 2) |
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| 317 | out += dp.thick_flat3 + dp.thick_inter3; |
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| 318 | if (dp.n_shells > 3) |
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| 319 | out += dp.thick_flat4 + dp.thick_inter4; |
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| 320 | if (dp.n_shells > 4) |
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| 321 | out += dp.thick_flat5 + dp.thick_inter5; |
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| 322 | if (dp.n_shells > 5) |
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| 323 | out += dp.thick_flat6 + dp.thick_inter6; |
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| 324 | if (dp.n_shells > 6) |
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| 325 | out += dp.thick_flat7 + dp.thick_inter7; |
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| 326 | if (dp.n_shells > 7) |
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| 327 | out += dp.thick_flat8 + dp.thick_inter8; |
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| 328 | if (dp.n_shells > 8) |
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| 329 | out += dp.thick_flat9 + dp.thick_inter9; |
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| 330 | if (dp.n_shells > 9) |
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| 331 | out += dp.thick_flat10 + dp.thick_inter10; |
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| 332 | } |
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| 333 | |
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| 334 | return out; |
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| 335 | |
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| 336 | } |
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