[0d0aee1] | 1 | double Iq(double q, |
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| 2 | double ndensity, |
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| 3 | double v_core, |
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| 4 | double v_corona, |
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| 5 | double solvent_sld, |
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| 6 | double core_sld, |
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| 7 | double corona_sld, |
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| 8 | double radius_core, |
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| 9 | double radius_gyr, |
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| 10 | double d_penetration, |
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| 11 | double n_aggreg); |
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| 12 | |
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| 13 | |
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| 14 | double Iqxy(double qx, double qy, |
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| 15 | double ndensity, |
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| 16 | double v_core, |
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| 17 | double v_corona, |
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| 18 | double solvent_sld, |
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| 19 | double core_sld, |
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| 20 | double corona_sld, |
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| 21 | double radius_core, |
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| 22 | double radius_gyr, |
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| 23 | double d_penetration, |
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| 24 | double n_aggreg); |
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| 25 | |
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| 26 | |
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| 27 | static double micelle_spherical_kernel(double q, |
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| 28 | double ndensity, |
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| 29 | double v_core, |
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| 30 | double v_corona, |
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| 31 | double solvent_sld, |
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| 32 | double core_sld, |
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| 33 | double corona_sld, |
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| 34 | double radius_core, |
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| 35 | double radius_gyr, |
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| 36 | double d_penetration, |
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| 37 | double n_aggreg) |
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| 38 | { |
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| 39 | const double rho_solv = solvent_sld; // sld of solvent [1/A^2] |
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| 40 | const double rho_core = core_sld; // sld of core [1/A^2] |
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| 41 | const double rho_corona = corona_sld; // sld of corona [1/A^2] |
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| 42 | |
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| 43 | const double beta_core = v_core * (rho_core - rho_solv); |
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| 44 | const double beta_corona = v_corona * (rho_corona - rho_solv); |
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| 45 | |
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| 46 | // Self-correlation term of the core |
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| 47 | const double bes_core = sph_j1c(q*radius_core); |
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| 48 | const double term1 = n_aggreg*n_aggreg*beta_core*beta_core*bes_core*bes_core; |
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| 49 | |
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| 50 | // Self-correlation term of the chains |
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| 51 | const double qrg2 = q*radius_gyr*q*radius_gyr; |
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| 52 | const double debye_chain = (qrg2 == 0.0) ? 1.0 : 2.0*(exp(-qrg2)-1+qrg2)/(qrg2*qrg2); |
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| 53 | const double term2 = n_aggreg * beta_corona * beta_corona * debye_chain; |
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| 54 | |
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| 55 | // Interference cross-term between core and chains |
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| 56 | const double chain_ampl = (qrg2 == 0.0) ? 1.0 : (1-exp(-qrg2))/qrg2; |
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| 57 | const double bes_corona = sinc(q*(radius_core + d_penetration * radius_gyr)); |
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| 58 | const double term3 = 2 * n_aggreg * n_aggreg * beta_core * beta_corona * |
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| 59 | bes_core * chain_ampl * bes_corona; |
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| 60 | |
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| 61 | // Interference cross-term between chains |
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| 62 | const double term4 = n_aggreg * (n_aggreg - 1.0) * beta_corona * beta_corona * |
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| 63 | chain_ampl * chain_ampl * bes_corona * bes_corona; |
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| 64 | |
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| 65 | // I(q)_micelle : Sum of 4 terms computed above |
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| 66 | double i_micelle = term1 + term2 + term3 + term4; |
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| 67 | |
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| 68 | // rescale from [A^2] to [cm^2] |
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| 69 | i_micelle *= 1.0e-13; |
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| 70 | |
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| 71 | // "normalize" by number density --> intensity in [cm-1] |
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| 72 | i_micelle *= ndensity; |
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| 73 | |
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| 74 | return(i_micelle); |
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| 75 | |
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| 76 | } |
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| 77 | |
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| 78 | double Iq(double q, |
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| 79 | double ndensity, |
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| 80 | double v_core, |
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| 81 | double v_corona, |
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| 82 | double solvent_sld, |
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| 83 | double core_sld, |
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| 84 | double corona_sld, |
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| 85 | double radius_core, |
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| 86 | double radius_gyr, |
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| 87 | double d_penetration, |
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| 88 | double n_aggreg) |
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| 89 | { |
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| 90 | return micelle_spherical_kernel(q, |
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| 91 | ndensity, |
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| 92 | v_core, |
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| 93 | v_corona, |
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| 94 | solvent_sld, |
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| 95 | core_sld, |
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| 96 | corona_sld, |
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| 97 | radius_core, |
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| 98 | radius_gyr, |
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| 99 | d_penetration, |
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| 100 | n_aggreg); |
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| 101 | } |
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| 102 | |
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| 103 | double Iqxy(double qx, double qy, |
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| 104 | double ndensity, |
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| 105 | double v_core, |
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| 106 | double v_corona, |
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| 107 | double solvent_sld, |
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| 108 | double core_sld, |
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| 109 | double corona_sld, |
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| 110 | double radius_core, |
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| 111 | double radius_gyr, |
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| 112 | double d_penetration, |
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| 113 | double n_aggreg) |
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| 114 | { |
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| 115 | double q = sqrt(qx*qx + qy*qy); |
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| 116 | return micelle_spherical_kernel(q, |
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| 117 | ndensity, |
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| 118 | v_core, |
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| 119 | v_corona, |
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| 120 | solvent_sld, |
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| 121 | core_sld, |
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| 122 | corona_sld, |
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| 123 | radius_core, |
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| 124 | radius_gyr, |
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| 125 | d_penetration, |
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| 126 | n_aggreg); |
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| 127 | |
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| 128 | } |
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| 129 | |
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