1 | static double |
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2 | form_volume(double radius_polar, double radius_equatorial) |
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3 | { |
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4 | return M_4PI_3*radius_polar*radius_equatorial*radius_equatorial; |
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5 | } |
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6 | |
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7 | /* Fq overrides Iq |
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8 | static double |
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9 | Iq(double q, |
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10 | double sld, |
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11 | double sld_solvent, |
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12 | double radius_polar, |
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13 | double radius_equatorial) |
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14 | { |
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15 | // Using ratio v = Rp/Re, we can implement the form given in Guinier (1955) |
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16 | // i(h) = int_0^pi/2 Phi^2(h a sqrt(cos^2 + v^2 sin^2) cos dT |
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17 | // = int_0^pi/2 Phi^2(h a sqrt((1-sin^2) + v^2 sin^2) cos dT |
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18 | // = int_0^pi/2 Phi^2(h a sqrt(1 + sin^2(v^2-1)) cos dT |
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19 | // u-substitution of |
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20 | // u = sin, du = cos dT |
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21 | // i(h) = int_0^1 Phi^2(h a sqrt(1 + u^2(v^2-1)) du |
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22 | const double v_square_minus_one = square(radius_polar/radius_equatorial) - 1.0; |
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23 | |
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24 | // translate a point in [-1,1] to a point in [0, 1] |
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25 | // const double u = GAUSS_Z[i]*(upper-lower)/2 + (upper+lower)/2; |
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26 | const double zm = 0.5; |
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27 | const double zb = 0.5; |
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28 | double total = 0.0; |
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29 | for (int i=0;i<GAUSS_N;i++) { |
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30 | const double u = GAUSS_Z[i]*zm + zb; |
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31 | const double r = radius_equatorial*sqrt(1.0 + u*u*v_square_minus_one); |
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32 | const double f = sas_3j1x_x(q*r); |
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33 | total += GAUSS_W[i] * f * f; |
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34 | } |
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35 | // translate dx in [-1,1] to dx in [lower,upper] |
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36 | const double form = total*zm; |
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37 | const double s = (sld - sld_solvent) * form_volume(radius_polar, radius_equatorial); |
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38 | return 1.0e-4 * s * s * form; |
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39 | } |
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40 | */ |
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41 | |
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42 | static void |
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43 | Fq(double q, |
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44 | double *F1, |
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45 | double *F2, |
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46 | double sld, |
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47 | double sld_solvent, |
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48 | double radius_polar, |
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49 | double radius_equatorial) |
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50 | { |
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51 | // Using ratio v = Rp/Re, we can implement the form given in Guinier (1955) |
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52 | // i(h) = int_0^pi/2 Phi^2(h a sqrt(cos^2 + v^2 sin^2) cos dT |
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53 | // = int_0^pi/2 Phi^2(h a sqrt((1-sin^2) + v^2 sin^2) cos dT |
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54 | // = int_0^pi/2 Phi^2(h a sqrt(1 + sin^2(v^2-1)) cos dT |
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55 | // u-substitution of |
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56 | // u = sin, du = cos dT |
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57 | // i(h) = int_0^1 Phi^2(h a sqrt(1 + u^2(v^2-1)) du |
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58 | const double v_square_minus_one = square(radius_polar/radius_equatorial) - 1.0; |
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59 | // translate a point in [-1,1] to a point in [0, 1] |
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60 | // const double u = GAUSS_Z[i]*(upper-lower)/2 + (upper+lower)/2; |
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61 | const double zm = 0.5; |
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62 | const double zb = 0.5; |
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63 | double total_F2 = 0.0; |
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64 | double total_F1 = 0.0; |
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65 | for (int i=0;i<GAUSS_N;i++) { |
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66 | const double u = GAUSS_Z[i]*zm + zb; |
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67 | const double r = radius_equatorial*sqrt(1.0 + u*u*v_square_minus_one); |
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68 | const double f = sas_3j1x_x(q*r); |
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69 | total_F2 += GAUSS_W[i] * f * f; |
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70 | total_F1 += GAUSS_W[i] * f; |
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71 | } |
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72 | // translate dx in [-1,1] to dx in [lower,upper] |
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73 | const double form_squared_avg = total_F2*zm; |
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74 | const double form_avg = total_F1*zm; |
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75 | const double s = (sld - sld_solvent) * form_volume(radius_polar, radius_equatorial); |
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76 | *F1 = 1e-2 * s * form_avg; |
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77 | *F2 = 1e-4 * s * s * form_squared_avg; |
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78 | } |
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79 | |
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80 | static double |
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81 | Iqac(double qab, double qc, |
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82 | double sld, |
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83 | double sld_solvent, |
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84 | double radius_polar, |
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85 | double radius_equatorial) |
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86 | { |
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87 | const double qr = sqrt(square(radius_equatorial*qab) + square(radius_polar*qc)); |
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88 | const double f = sas_3j1x_x(qr); |
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89 | const double s = (sld - sld_solvent) * form_volume(radius_polar, radius_equatorial); |
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90 | |
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91 | return 1.0e-4 * square(f * s); |
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92 | } |
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