[58f41fe] | 1 | double form_volume(double bell_radius, double radius, double length); |
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| 2 | double Iq(double q, double sld, double solvent_sld, double bell_radius, double radius, double length); |
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| 3 | double Iqxy(double qx, double qy, double sld, double solvent_sld, |
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| 4 | double bell_radius, double radius, double length, double theta, double phi); |
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| 5 | |
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| 6 | //barbell kernel - same as dumbell |
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| 7 | double _bell_kernel(double q, double h, double bell_radius, |
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| 8 | double length, double sin_alpha, double cos_alpha); |
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| 9 | double _bell_kernel(double q, double h, double bell_radius, |
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| 10 | double length, double sin_alpha, double cos_alpha) |
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| 11 | { |
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| 12 | const double upper = 1.0; |
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| 13 | const double lower = -1.0*h/bell_radius; |
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| 14 | |
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| 15 | double total = 0.0; |
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| 16 | for (int i = 0; i < 76; i++){ |
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| 17 | const double t = 0.5*(Gauss76Z[i]*(upper-lower)+upper+lower); |
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| 18 | const double arg1 = q*cos_alpha*(bell_radius*t+h+length*0.5); |
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| 19 | const double arg2 = q*bell_radius*sin_alpha*sqrt(1.0-t*t); |
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| 20 | |
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| 21 | const double be = (arg2 == 0.0 ? 0.5 :J1(arg2)/arg2); |
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| 22 | |
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[0706431] | 23 | const double Fq = cos(arg1)*(1.0-t*t)*be; |
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[58f41fe] | 24 | |
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| 25 | total += Gauss76Wt[i] * Fq; |
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| 26 | } |
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| 27 | const double integral = 0.5*(upper-lower)*total; |
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| 28 | return 4.0*M_PI*bell_radius*bell_radius*bell_radius*integral; |
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| 29 | } |
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| 30 | |
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| 31 | double form_volume(double bell_radius, |
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| 32 | double radius, |
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| 33 | double length) |
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| 34 | { |
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| 35 | |
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| 36 | // bell radius should never be less than radius when this is called |
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| 37 | const double hdist = sqrt(bell_radius*bell_radius - radius*radius); |
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[0706431] | 38 | const double p1 = 2.0*bell_radius*bell_radius*bell_radius/3.0; |
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[58f41fe] | 39 | const double p2 = bell_radius*bell_radius*hdist; |
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| 40 | const double p3 = hdist*hdist*hdist/3.0; |
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| 41 | |
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[0706431] | 42 | return M_PI*radius*radius*length + 2.0*M_PI*(p1+p2-p3); |
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[58f41fe] | 43 | } |
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| 44 | |
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| 45 | double Iq(double q, double sld, |
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| 46 | double solvent_sld, |
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| 47 | double bell_radius, |
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| 48 | double radius, |
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| 49 | double length) |
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| 50 | { |
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| 51 | double sn, cn; // slots to hold sincos function output |
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| 52 | |
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| 53 | if (bell_radius < radius) return -1.0; |
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| 54 | |
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| 55 | const double lower = 0.0; |
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| 56 | const double upper = M_PI_2; |
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[0706431] | 57 | const double h = sqrt(bell_radius*bell_radius-radius*radius); |
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[58f41fe] | 58 | double total = 0.0; |
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| 59 | for (int i = 0; i < 76; i++){ |
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| 60 | const double alpha= 0.5*(Gauss76Z[i]*(upper-lower) + upper + lower); |
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| 61 | SINCOS(alpha, sn, cn); |
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| 62 | |
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| 63 | const double bell_Fq = _bell_kernel(q, h, bell_radius, length, sn, cn); |
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| 64 | |
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| 65 | const double arg1 = q*length*0.5*cn; |
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| 66 | const double arg2 = q*radius*sn; |
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| 67 | // lim_{x->0} J1(x)/x = 1/2, lim_{x->0} sin(x)/x = 1 |
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| 68 | const double be = (arg2 == 0.0 ? 0.5 :J1(arg2)/arg2); |
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| 69 | const double si = (arg1 == 0.0 ? 1.0 :sin(arg1)/arg1); |
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| 70 | const double cyl_Fq = M_PI*radius*radius*length*si*2.0*be; |
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| 71 | |
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| 72 | const double Aq = cyl_Fq + bell_Fq; |
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| 73 | total += Gauss76Wt[i] * Aq * Aq * sn; |
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| 74 | } |
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| 75 | |
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| 76 | const double form = total*(upper-lower)*0.5; |
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| 77 | |
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| 78 | //Contrast and volume normalization |
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| 79 | const double s = (sld - solvent_sld); |
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[0706431] | 80 | return form*1.0e-4*s*s; //form_volume(bell_radius,radius,length); |
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[58f41fe] | 81 | } |
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| 82 | |
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| 83 | |
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| 84 | |
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| 85 | double Iqxy(double qx, double qy, |
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| 86 | double sld, |
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| 87 | double solvent_sld, |
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| 88 | double bell_radius, |
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| 89 | double radius, |
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| 90 | double length, |
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| 91 | double theta, |
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| 92 | double phi) |
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| 93 | { |
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| 94 | double sn, cn; // slots to hold sincos function output |
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| 95 | |
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| 96 | // Exclude invalid inputs. |
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| 97 | if (bell_radius < radius) return -1.0; |
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| 98 | |
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| 99 | // Compute angle alpha between q and the cylinder axis |
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| 100 | SINCOS(theta*M_PI_180, sn, cn); |
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| 101 | // # The following correction factor exists in sasview, but it can't be |
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| 102 | // # right, so we are leaving it out for now. |
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| 103 | const double q = sqrt(qx*qx+qy*qy); |
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[0706431] | 104 | const double cos_val = cn*cos(phi*M_PI_180)*qx + sn*qy; |
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[58f41fe] | 105 | const double alpha = acos(cos_val); // rod angle relative to q |
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| 106 | SINCOS(alpha, sn, cn); |
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| 107 | |
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| 108 | const double h = sqrt(bell_radius*bell_radius - radius*radius); // negative h |
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[0706431] | 109 | const double bell_Fq = _bell_kernel(q, h, bell_radius, length, sn, cn)/sn; |
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[58f41fe] | 110 | |
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| 111 | const double besarg = q*radius*sn; |
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| 112 | const double siarg = q*0.5*length*cn; |
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| 113 | // lim_{x->0} J1(x)/x = 1/2, lim_{x->0} sin(x)/x = 1 |
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| 114 | const double bj = (besarg == 0.0 ? 0.5 : J1(besarg)/besarg); |
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| 115 | const double si = (siarg == 0.0 ? 1.0 : sin(siarg)/siarg); |
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| 116 | const double cyl_Fq = M_PI*radius*radius*length*2.0*bj*si; |
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| 117 | |
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| 118 | // Volume weighted average F(q) |
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| 119 | const double Aq = cyl_Fq + bell_Fq; |
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| 120 | |
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| 121 | // Multiply by contrast^2, normalize by cylinder volume and convert to cm-1 |
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| 122 | const double s = (sld - solvent_sld); |
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| 123 | return 1.0e-4 * Aq * Aq * s * s; // form_volume(radius, cap_radius, length); |
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| 124 | } |
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