[a807206] | 1 | //#define INVALID(v) (v.radius_equat_minor > v.radius_equat_major || v.radius_equat_major > v.radius_polar) |
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[2f5c6d4] | 2 | |
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[2a0b2b1] | 3 | static double |
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| 4 | form_volume(double radius_equat_minor, double radius_equat_major, double radius_polar) |
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[5d4777d] | 5 | { |
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[3a48772] | 6 | return M_4PI_3*radius_equat_minor*radius_equat_major*radius_polar; |
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[5d4777d] | 7 | } |
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| 8 | |
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[d277229] | 9 | static double |
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| 10 | radius_from_volume(double radius_equat_minor, double radius_equat_major, double radius_polar) |
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| 11 | { |
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| 12 | return cbrt(radius_equat_minor*radius_equat_major*radius_polar); |
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| 13 | } |
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| 14 | |
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| 15 | static double |
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| 16 | radius_from_min_dimension(double radius_equat_minor, double radius_equat_major, double radius_polar) |
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| 17 | { |
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| 18 | const double rad_equat_min = (radius_equat_minor < radius_equat_major ? radius_equat_minor : radius_equat_major); |
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| 19 | return (rad_equat_min < radius_polar ? rad_equat_min : radius_polar); |
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| 20 | } |
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| 21 | |
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| 22 | static double |
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| 23 | radius_from_max_dimension(double radius_equat_minor, double radius_equat_major, double radius_polar) |
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| 24 | { |
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| 25 | const double rad_equat_max = (radius_equat_minor < radius_equat_major ? radius_equat_major : radius_equat_minor); |
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| 26 | return (rad_equat_max > radius_polar ? rad_equat_max : radius_polar); |
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| 27 | } |
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| 28 | |
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| 29 | static double |
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| 30 | effective_radius(int mode, double radius_equat_minor, double radius_equat_major, double radius_polar) |
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| 31 | { |
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[ee60aa7] | 32 | switch (mode) { |
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| 33 | case 1: // equivalent sphere |
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[d277229] | 34 | return radius_from_volume(radius_equat_minor,radius_equat_major, radius_polar); |
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[ee60aa7] | 35 | case 2: // min radius |
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[d277229] | 36 | return radius_from_min_dimension(radius_equat_minor,radius_equat_major, radius_polar); |
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[ee60aa7] | 37 | case 3: // max radius |
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[d277229] | 38 | return radius_from_max_dimension(radius_equat_minor,radius_equat_major, radius_polar); |
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| 39 | } |
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| 40 | } |
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[71b751d] | 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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[994d77f] | 46 | double sld, |
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[a807206] | 47 | double sld_solvent, |
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| 48 | double radius_equat_minor, |
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| 49 | double radius_equat_major, |
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| 50 | double radius_polar) |
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[5d4777d] | 51 | { |
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[68dd6a9] | 52 | const double pa = square(radius_equat_minor/radius_equat_major) - 1.0; |
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| 53 | const double pc = square(radius_polar/radius_equat_major) - 1.0; |
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| 54 | // translate a point in [-1,1] to a point in [0, pi/2] |
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| 55 | const double zm = M_PI_4; |
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| 56 | const double zb = M_PI_4; |
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[71b751d] | 57 | double outer_sum_F1 = 0.0; |
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| 58 | double outer_sum_F2 = 0.0; |
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[74768cb] | 59 | for (int i=0;i<GAUSS_N;i++) { |
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| 60 | //const double u = GAUSS_Z[i]*(upper-lower)/2 + (upper + lower)/2; |
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| 61 | const double phi = GAUSS_Z[i]*zm + zb; |
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[68dd6a9] | 62 | const double pa_sinsq_phi = pa*square(sin(phi)); |
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[5d4777d] | 63 | |
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[71b751d] | 64 | double inner_sum_F1 = 0.0; |
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| 65 | double inner_sum_F2 = 0.0; |
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[68dd6a9] | 66 | const double um = 0.5; |
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| 67 | const double ub = 0.5; |
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[74768cb] | 68 | for (int j=0;j<GAUSS_N;j++) { |
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[68dd6a9] | 69 | // translate a point in [-1,1] to a point in [0, 1] |
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[74768cb] | 70 | const double usq = square(GAUSS_Z[j]*um + ub); |
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[68dd6a9] | 71 | const double r = radius_equat_major*sqrt(pa_sinsq_phi*(1.0-usq) + 1.0 + pc*usq); |
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| 72 | const double fq = sas_3j1x_x(q*r); |
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[71b751d] | 73 | inner_sum_F1 += GAUSS_W[j] * fq; |
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| 74 | inner_sum_F2 += GAUSS_W[j] * fq * fq; |
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[5d4777d] | 75 | } |
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[71b751d] | 76 | outer_sum_F1 += GAUSS_W[i] * inner_sum_F1; // correcting for dx later |
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| 77 | outer_sum_F2 += GAUSS_W[i] * inner_sum_F2; // correcting for dx later |
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[5d4777d] | 78 | } |
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[68dd6a9] | 79 | // translate integration ranges from [-1,1] to [lower,upper] and normalize by 4 pi |
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[71b751d] | 80 | outer_sum_F1 *= 0.25; // = outer*um*zm*8.0/(4.0*M_PI); |
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| 81 | outer_sum_F2 *= 0.25; // = outer*um*zm*8.0/(4.0*M_PI); |
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| 82 | |
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| 83 | const double volume = form_volume(radius_equat_minor, radius_equat_major, radius_polar); |
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| 84 | const double contrast = (sld - sld_solvent); |
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| 85 | *F1 = 1.0e-2 * contrast * volume * outer_sum_F1; |
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| 86 | *F2 = 1.0e-4 * square(contrast * volume) * outer_sum_F2; |
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[5d4777d] | 87 | } |
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| 88 | |
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[71b751d] | 89 | |
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[2a0b2b1] | 90 | static double |
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[108e70e] | 91 | Iqabc(double qa, double qb, double qc, |
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[994d77f] | 92 | double sld, |
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[a807206] | 93 | double sld_solvent, |
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| 94 | double radius_equat_minor, |
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| 95 | double radius_equat_major, |
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[becded3] | 96 | double radius_polar) |
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[5d4777d] | 97 | { |
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[2a0b2b1] | 98 | const double qr = sqrt(square(radius_equat_minor*qa) |
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| 99 | + square(radius_equat_major*qb) |
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| 100 | + square(radius_polar*qc)); |
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| 101 | const double fq = sas_3j1x_x(qr); |
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| 102 | const double vol = form_volume(radius_equat_minor, radius_equat_major, radius_polar); |
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| 103 | const double drho = (sld - sld_solvent); |
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[5d4777d] | 104 | |
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[2a0b2b1] | 105 | return 1.0e-4 * square(vol * drho * fq); |
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[5d4777d] | 106 | } |
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