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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23 | const double Fq = cos(arg1)*(1.0-t*t)*be; |
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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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38 | const double p1 = 2.0*bell_radius*bell_radius*bell_radius/3.0; |
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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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42 | return M_PI*radius*radius*length + 2.0*M_PI*(p1+p2-p3); |
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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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57 | const double h = sqrt(bell_radius*bell_radius-radius*radius); |
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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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80 | return form*1.0e-4*s*s; //form_volume(bell_radius,radius,length); |
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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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104 | const double cos_val = cn*cos(phi*M_PI_180)*qx + sn*qy; |
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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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109 | const double bell_Fq = _bell_kernel(q, h, bell_radius, length, sn, cn)/sn; |
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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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