[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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[994d77f] | 7 | double form_volume(double req_minor, double req_major, double rpolar) |
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[5d4777d] | 8 | { |
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[994d77f] | 9 | return 1.333333333333333*M_PI*req_minor*req_major*rpolar; |
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[5d4777d] | 10 | } |
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| 11 | |
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[994d77f] | 12 | double Iq(double q, |
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| 13 | double sld, |
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| 14 | double solvent_sld, |
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| 15 | double req_minor, |
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| 16 | double req_major, |
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| 17 | double rpolar) |
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[5d4777d] | 18 | { |
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[994d77f] | 19 | // if (req_minor > req_major || req_major > rpolar) return -1.0; // Exclude invalid region |
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[5d4777d] | 20 | |
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[994d77f] | 21 | double sn, cn; |
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| 22 | double st, ct; |
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| 23 | //const double lower = 0.0; |
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| 24 | //const double upper = 1.0; |
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| 25 | double outer = 0.0; |
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[5d4777d] | 26 | for (int i=0;i<76;i++) { |
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[994d77f] | 27 | //const double cos_alpha = (Gauss76Z[i]*(upper-lower) + upper + lower)/2; |
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| 28 | const double x = 0.5*(Gauss76Z[i] + 1.0); |
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[5d4777d] | 29 | SINCOS(M_PI_2*x, sn, cn); |
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[994d77f] | 30 | const double acosx2 = req_minor*req_minor*cn*cn; |
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| 31 | const double bsinx2 = req_major*req_major*sn*sn; |
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| 32 | const double c2 = rpolar*rpolar; |
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[5d4777d] | 33 | |
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[994d77f] | 34 | double inner = 0.0; |
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[5d4777d] | 35 | for (int j=0;j<76;j++) { |
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[994d77f] | 36 | const double y = 0.5*(Gauss76Z[j] + 1.0); |
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| 37 | const double t = q*sqrt(acosx2 + bsinx2*(1.0-y*y) + c2*y*y); |
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[5d4777d] | 38 | SINCOS(t, st, ct); |
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[994d77f] | 39 | const double fq = ( t==0.0 ? 1.0 : 3.0*(st-t*ct)/(t*t*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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[994d77f] | 44 | //const double fq2 = (upper-lower)/2*outer; |
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| 45 | const double fq2 = 0.5*outer; |
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| 46 | const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); |
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| 47 | return 1.0e-4 * fq2 * s * s; |
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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 | // if (req_minor > req_major || req_major > rpolar) return -1.0; // Exclude invalid region |
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[5d4777d] | 61 | |
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[994d77f] | 62 | double stheta, ctheta; |
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| 63 | double sphi, cphi; |
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| 64 | double spsi, cpsi; |
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| 65 | double st, ct; |
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[5d4777d] | 66 | |
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[994d77f] | 67 | const double q = sqrt(qx*qx + qy*qy); |
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| 68 | const double qxhat = qx/q; |
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| 69 | const double qyhat = qy/q; |
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[5d4777d] | 70 | SINCOS(theta*M_PI_180, stheta, ctheta); |
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| 71 | SINCOS(phi*M_PI_180, sphi, cphi); |
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| 72 | SINCOS(psi*M_PI_180, spsi, cpsi); |
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[994d77f] | 73 | const double calpha = ctheta*cphi*qxhat + stheta*qyhat; |
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| 74 | const double cnu = (-cphi*spsi*stheta + sphi*cpsi)*qxhat + spsi*ctheta*qyhat; |
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| 75 | const double cmu = (-stheta*cpsi*cphi - spsi*sphi)*qxhat + ctheta*cpsi*qyhat; |
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| 76 | const double t = q*sqrt(req_minor*req_minor*cnu*cnu |
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[5d4777d] | 77 | + req_major*req_major*cmu*cmu |
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| 78 | + rpolar*rpolar*calpha*calpha); |
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| 79 | SINCOS(t, st, ct); |
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[994d77f] | 80 | const double fq = ( t==0.0 ? 1.0 : 3.0*(st-t*ct)/(t*t*t) ); |
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| 81 | const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); |
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[5d4777d] | 82 | |
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[994d77f] | 83 | return 1.0e-4 * fq * fq * s * s; |
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[5d4777d] | 84 | } |
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| 85 | |
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