[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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[2a0b2b1] | 9 | static double |
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| 10 | Iq(double q, |
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[994d77f] | 11 | double sld, |
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[a807206] | 12 | double sld_solvent, |
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| 13 | double radius_equat_minor, |
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| 14 | double radius_equat_major, |
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| 15 | double radius_polar) |
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[5d4777d] | 16 | { |
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[68dd6a9] | 17 | const double pa = square(radius_equat_minor/radius_equat_major) - 1.0; |
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| 18 | const double pc = square(radius_polar/radius_equat_major) - 1.0; |
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| 19 | // translate a point in [-1,1] to a point in [0, pi/2] |
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| 20 | const double zm = M_PI_4; |
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| 21 | const double zb = M_PI_4; |
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[994d77f] | 22 | double outer = 0.0; |
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[5d4777d] | 23 | for (int i=0;i<76;i++) { |
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[68dd6a9] | 24 | //const double u = Gauss76Z[i]*(upper-lower)/2 + (upper + lower)/2; |
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| 25 | const double phi = Gauss76Z[i]*zm + zb; |
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| 26 | const double pa_sinsq_phi = pa*square(sin(phi)); |
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[5d4777d] | 27 | |
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[994d77f] | 28 | double inner = 0.0; |
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[68dd6a9] | 29 | const double um = 0.5; |
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| 30 | const double ub = 0.5; |
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[5d4777d] | 31 | for (int j=0;j<76;j++) { |
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[68dd6a9] | 32 | // translate a point in [-1,1] to a point in [0, 1] |
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| 33 | const double usq = square(Gauss76Z[j]*um + ub); |
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| 34 | const double r = radius_equat_major*sqrt(pa_sinsq_phi*(1.0-usq) + 1.0 + pc*usq); |
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| 35 | const double fq = sas_3j1x_x(q*r); |
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| 36 | inner += Gauss76Wt[j] * fq * fq; |
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[5d4777d] | 37 | } |
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[68dd6a9] | 38 | outer += Gauss76Wt[i] * inner; // correcting for dx later |
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[5d4777d] | 39 | } |
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[68dd6a9] | 40 | // translate integration ranges from [-1,1] to [lower,upper] and normalize by 4 pi |
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| 41 | const double fqsq = outer/4.0; // = outer*um*zm*8.0/(4.0*M_PI); |
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[2a0b2b1] | 42 | const double vol = form_volume(radius_equat_minor, radius_equat_major, radius_polar); |
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| 43 | const double drho = (sld - sld_solvent); |
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| 44 | return 1.0e-4 * square(vol*drho) * fqsq; |
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[5d4777d] | 45 | } |
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| 46 | |
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[2a0b2b1] | 47 | static double |
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[becded3] | 48 | Iqxy(double qa, double qb, double qc, |
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[994d77f] | 49 | double sld, |
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[a807206] | 50 | double sld_solvent, |
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| 51 | double radius_equat_minor, |
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| 52 | double radius_equat_major, |
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[becded3] | 53 | double radius_polar) |
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[5d4777d] | 54 | { |
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[2a0b2b1] | 55 | const double qr = sqrt(square(radius_equat_minor*qa) |
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| 56 | + square(radius_equat_major*qb) |
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| 57 | + square(radius_polar*qc)); |
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| 58 | const double fq = sas_3j1x_x(qr); |
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| 59 | const double vol = form_volume(radius_equat_minor, radius_equat_major, radius_polar); |
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| 60 | const double drho = (sld - sld_solvent); |
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[5d4777d] | 61 | |
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[2a0b2b1] | 62 | return 1.0e-4 * square(vol * drho * fq); |
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[5d4777d] | 63 | } |
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