[994d77f] | 1 | double form_volume(double rpolar, double requatorial); |
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| 2 | double Iq(double q, double sld, double solvent_sld, double rpolar, double requatorial); |
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| 3 | double Iqxy(double qx, double qy, double sld, double solvent_sld, |
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| 4 | double rpolar, double requatorial, double theta, double phi); |
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[ce27e21] | 5 | |
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[994d77f] | 6 | double _ellipsoid_kernel(double q, double rpolar, double requatorial, double cos_alpha); |
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| 7 | double _ellipsoid_kernel(double q, double rpolar, double requatorial, double cos_alpha) |
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[ce27e21] | 8 | { |
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[994d77f] | 9 | double sn, cn; |
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| 10 | double ratio = rpolar/requatorial; |
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| 11 | const double u = q*requatorial*sqrt(1.0 |
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| 12 | + cos_alpha*cos_alpha*(ratio*ratio - 1.0)); |
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[5d4777d] | 13 | SINCOS(u, sn, cn); |
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[994d77f] | 14 | const double f = ( u==0.0 ? 1.0 : 3.0*(sn-u*cn)/(u*u*u) ); |
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[5d4777d] | 15 | return f*f; |
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[ce27e21] | 16 | } |
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| 17 | |
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[994d77f] | 18 | double form_volume(double rpolar, double requatorial) |
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[ce27e21] | 19 | { |
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[994d77f] | 20 | return 1.333333333333333*M_PI*rpolar*requatorial*requatorial; |
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[ce27e21] | 21 | } |
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| 22 | |
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[994d77f] | 23 | double Iq(double q, |
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| 24 | double sld, |
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| 25 | double solvent_sld, |
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| 26 | double rpolar, |
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| 27 | double requatorial) |
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[ce27e21] | 28 | { |
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[994d77f] | 29 | //const double lower = 0.0; |
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| 30 | //const double upper = 1.0; |
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| 31 | double total = 0.0; |
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[ce27e21] | 32 | for (int i=0;i<76;i++) { |
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[994d77f] | 33 | //const double cos_alpha = (Gauss76Z[i]*(upper-lower) + upper + lower)/2; |
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| 34 | const double cos_alpha = 0.5*(Gauss76Z[i] + 1.0); |
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[5d4777d] | 35 | total += Gauss76Wt[i] * _ellipsoid_kernel(q, rpolar, requatorial, cos_alpha); |
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[ce27e21] | 36 | } |
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[994d77f] | 37 | //const double form = (upper-lower)/2*total; |
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| 38 | const double form = 0.5*total; |
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| 39 | const double s = (sld - solvent_sld) * form_volume(rpolar, requatorial); |
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| 40 | return 1.0e-4 * form * s * s; |
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[ce27e21] | 41 | } |
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| 42 | |
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[994d77f] | 43 | double Iqxy(double qx, double qy, |
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| 44 | double sld, |
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| 45 | double solvent_sld, |
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| 46 | double rpolar, |
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| 47 | double requatorial, |
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| 48 | double theta, |
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| 49 | double phi) |
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[ce27e21] | 50 | { |
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[994d77f] | 51 | double sn, cn; |
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[ce27e21] | 52 | |
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[994d77f] | 53 | const double q = sqrt(qx*qx + qy*qy); |
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[ce27e21] | 54 | SINCOS(theta*M_PI_180, sn, cn); |
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[994d77f] | 55 | const double cos_alpha = cn*cos(phi*M_PI_180)*(qx/q) + sn*(qy/q); |
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| 56 | const double form = _ellipsoid_kernel(q, rpolar, requatorial, cos_alpha); |
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| 57 | const double s = (sld - solvent_sld) * form_volume(rpolar, requatorial); |
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[ce27e21] | 58 | |
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[994d77f] | 59 | return 1.0e-4 * form * s * s; |
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[ce27e21] | 60 | } |
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| 61 | |
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