[994d77f] | 1 | double form_volume(double req_minor, double req_major, double rpolar); |
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| 2 | double Iq(double q, double sld, double solvent_sld, |
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| 3 | double req_minor, double req_major, double rpolar); |
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| 4 | double Iqxy(double qx, double qy, double sld, double solvent_sld, |
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| 5 | double req_minor, double req_major, double rpolar, double theta, double phi, double psi); |
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[5d4777d] | 6 | |
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[2f5c6d4] | 7 | //#define INVALID(v) (v.req_minor > v.req_major || v.req_major > v.rpolar) |
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| 8 | |
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| 9 | |
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[994d77f] | 10 | double form_volume(double req_minor, double req_major, double rpolar) |
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[5d4777d] | 11 | { |
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[994d77f] | 12 | return 1.333333333333333*M_PI*req_minor*req_major*rpolar; |
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[5d4777d] | 13 | } |
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| 14 | |
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[994d77f] | 15 | double Iq(double q, |
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| 16 | double sld, |
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| 17 | double solvent_sld, |
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| 18 | double req_minor, |
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| 19 | double req_major, |
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| 20 | double rpolar) |
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[5d4777d] | 21 | { |
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[994d77f] | 22 | double sn, cn; |
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[50e1e40] | 23 | // translate a point in [-1,1] to a point in [0, 1] |
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| 24 | const double zm = 0.5; |
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| 25 | const double zb = 0.5; |
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[994d77f] | 26 | double outer = 0.0; |
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[5d4777d] | 27 | for (int i=0;i<76;i++) { |
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[994d77f] | 28 | //const double cos_alpha = (Gauss76Z[i]*(upper-lower) + upper + lower)/2; |
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| 29 | const double x = 0.5*(Gauss76Z[i] + 1.0); |
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[5d4777d] | 30 | SINCOS(M_PI_2*x, sn, cn); |
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[994d77f] | 31 | const double acosx2 = req_minor*req_minor*cn*cn; |
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| 32 | const double bsinx2 = req_major*req_major*sn*sn; |
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| 33 | const double c2 = rpolar*rpolar; |
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[5d4777d] | 34 | |
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[994d77f] | 35 | double inner = 0.0; |
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[5d4777d] | 36 | for (int j=0;j<76;j++) { |
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[50e1e40] | 37 | const double ysq = square(Gauss76Z[j]*zm + zb); |
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| 38 | const double t = q*sqrt(acosx2 + bsinx2*(1.0-ysq) + c2*ysq); |
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[9c461c7] | 39 | const double fq = sph_j1c(t); |
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[5d4777d] | 40 | inner += Gauss76Wt[j] * fq * fq ; |
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| 41 | } |
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[994d77f] | 42 | outer += Gauss76Wt[i] * 0.5 * inner; |
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[5d4777d] | 43 | } |
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[50e1e40] | 44 | // translate dx in [-1,1] to dx in [lower,upper] |
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| 45 | const double fqsq = outer*zm; |
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[994d77f] | 46 | const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); |
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[50e1e40] | 47 | return 1.0e-4 * s * s * fqsq; |
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[5d4777d] | 48 | } |
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| 49 | |
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[994d77f] | 50 | double Iqxy(double qx, double qy, |
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| 51 | double sld, |
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| 52 | double solvent_sld, |
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| 53 | double req_minor, |
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| 54 | double req_major, |
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| 55 | double rpolar, |
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| 56 | double theta, |
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| 57 | double phi, |
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| 58 | double psi) |
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[5d4777d] | 59 | { |
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[994d77f] | 60 | double stheta, ctheta; |
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| 61 | double sphi, cphi; |
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| 62 | double spsi, cpsi; |
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[5d4777d] | 63 | |
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[994d77f] | 64 | const double q = sqrt(qx*qx + qy*qy); |
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| 65 | const double qxhat = qx/q; |
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| 66 | const double qyhat = qy/q; |
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[5d4777d] | 67 | SINCOS(theta*M_PI_180, stheta, ctheta); |
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| 68 | SINCOS(phi*M_PI_180, sphi, cphi); |
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| 69 | SINCOS(psi*M_PI_180, spsi, cpsi); |
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[994d77f] | 70 | const double calpha = ctheta*cphi*qxhat + stheta*qyhat; |
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| 71 | const double cnu = (-cphi*spsi*stheta + sphi*cpsi)*qxhat + spsi*ctheta*qyhat; |
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| 72 | const double cmu = (-stheta*cpsi*cphi - spsi*sphi)*qxhat + ctheta*cpsi*qyhat; |
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| 73 | const double t = q*sqrt(req_minor*req_minor*cnu*cnu |
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[5d4777d] | 74 | + req_major*req_major*cmu*cmu |
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| 75 | + rpolar*rpolar*calpha*calpha); |
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[50e1e40] | 76 | const double fq = sph_j1c(t); |
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[994d77f] | 77 | const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); |
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[5d4777d] | 78 | |
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[50e1e40] | 79 | return 1.0e-4 * square(s * fq); |
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[5d4777d] | 80 | } |
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| 81 | |
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