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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6 | |
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7 | double form_volume(double req_minor, double req_major, double rpolar) |
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8 | { |
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9 | return 1.333333333333333*M_PI*req_minor*req_major*rpolar; |
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10 | } |
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11 | |
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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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18 | { |
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19 | // if (req_minor > req_major || req_major > rpolar) return NAN; // Exclude invalid region |
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20 | |
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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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26 | for (int i=0;i<76;i++) { |
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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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29 | SINCOS(M_PI_2*x, sn, cn); |
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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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33 | |
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34 | double inner = 0.0; |
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35 | for (int j=0;j<76;j++) { |
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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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38 | SINCOS(t, st, ct); |
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39 | //const double fq = ( t==0.0 ? 1.0 : 3.0*(st-t*ct)/(t*t*t) ); |
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40 | const double tsq = t*t; |
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41 | const double fq = (t < 1.e-1) |
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42 | ? 1.0 + tsq*(-3./30. + tsq*(3./840. + tsq*(-3./45360.)))// + tsq*(3./3991680.)))) |
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43 | : 3.0*(st/t - ct)/tsq; |
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44 | inner += Gauss76Wt[j] * fq * fq ; |
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45 | } |
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46 | outer += Gauss76Wt[i] * 0.5 * inner; |
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47 | } |
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48 | //const double fq2 = (upper-lower)/2*outer; |
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49 | const double fq2 = 0.5*outer; |
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50 | const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); |
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51 | return 1.0e-4 * fq2 * s * s; |
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52 | } |
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53 | |
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54 | double Iqxy(double qx, double qy, |
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55 | double sld, |
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56 | double solvent_sld, |
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57 | double req_minor, |
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58 | double req_major, |
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59 | double rpolar, |
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60 | double theta, |
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61 | double phi, |
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62 | double psi) |
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63 | { |
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64 | // if (req_minor > req_major || req_major > rpolar) return NAN; // Exclude invalid region |
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65 | |
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66 | double stheta, ctheta; |
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67 | double sphi, cphi; |
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68 | double spsi, cpsi; |
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69 | double st, ct; |
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70 | |
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71 | const double q = sqrt(qx*qx + qy*qy); |
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72 | const double qxhat = qx/q; |
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73 | const double qyhat = qy/q; |
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74 | SINCOS(theta*M_PI_180, stheta, ctheta); |
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75 | SINCOS(phi*M_PI_180, sphi, cphi); |
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76 | SINCOS(psi*M_PI_180, spsi, cpsi); |
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77 | const double calpha = ctheta*cphi*qxhat + stheta*qyhat; |
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78 | const double cnu = (-cphi*spsi*stheta + sphi*cpsi)*qxhat + spsi*ctheta*qyhat; |
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79 | const double cmu = (-stheta*cpsi*cphi - spsi*sphi)*qxhat + ctheta*cpsi*qyhat; |
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80 | const double t = q*sqrt(req_minor*req_minor*cnu*cnu |
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81 | + req_major*req_major*cmu*cmu |
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82 | + rpolar*rpolar*calpha*calpha); |
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83 | SINCOS(t, st, ct); |
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84 | const double fq = ( t==0.0 ? 1.0 : 3.0*(st-t*ct)/(t*t*t) ); |
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85 | const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); |
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86 | |
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87 | return 1.0e-4 * fq * fq * s * s; |
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88 | } |
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89 | |
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