// Converted from Igor function gfn4, using the same pattern as ellipsoid // for evaluating the parts of the integral. // FUNCTION gfn4: CONTAINS F(Q,A,B,MU)**2 AS GIVEN // BY (53) & (58-59) IN CHEN AND // KOTLARCHYK REFERENCE // // static double _cs_ellipsoid_kernel(double qab, double qc, double equat_core, double polar_core, double equat_shell, double polar_shell, double sld_core_shell, double sld_shell_solvent) { const double qr_core = sqrt(square(equat_core*qab) + square(polar_core*qc)); const double si_core = sas_3j1x_x(qr_core); const double volume_core = M_4PI_3*equat_core*equat_core*polar_core; const double fq_core = si_core*volume_core*sld_core_shell; const double qr_shell = sqrt(square(equat_shell*qab) + square(polar_shell*qc)); const double si_shell = sas_3j1x_x(qr_shell); const double volume_shell = M_4PI_3*equat_shell*equat_shell*polar_shell; const double fq_shell = si_shell*volume_shell*sld_shell_solvent; return fq_core + fq_shell; } static double form_volume(double radius_equat_core, double x_core, double thick_shell, double x_polar_shell) { const double equat_shell = radius_equat_core + thick_shell; const double polar_shell = radius_equat_core*x_core + thick_shell*x_polar_shell; double vol = M_4PI_3*equat_shell*equat_shell*polar_shell; return vol; } static double radius_from_volume(double radius_equat_core, double x_core, double thick_shell, double x_polar_shell) { const double volume_ellipsoid = form_volume(radius_equat_core, x_core, thick_shell, x_polar_shell); return cbrt(volume_ellipsoid/M_4PI_3); } static double radius_from_curvature(double radius_equat_core, double x_core, double thick_shell, double x_polar_shell) { // Trivial cases if (1.0 == x_core && 1.0 == x_polar_shell) return radius_equat_core + thick_shell; if ((radius_equat_core + thick_shell)*(radius_equat_core*x_core + thick_shell*x_polar_shell) == 0.) return 0.; // see equation (26) in A.Isihara, J.Chem.Phys. 18(1950)1446-1449 const double radius_equat_tot = radius_equat_core + thick_shell; const double radius_polar_tot = radius_equat_core*x_core + thick_shell*x_polar_shell; const double ratio = (radius_polar_tot < radius_equat_tot ? radius_polar_tot / radius_equat_tot : radius_equat_tot / radius_polar_tot); const double e1 = sqrt(1.0 - ratio*ratio); const double b1 = 1.0 + asin(e1) / (e1 * ratio); const double bL = (1.0 + e1) / (1.0 - e1); const double b2 = 1.0 + 0.5 * ratio * ratio / e1 * log(bL); const double delta = 0.75 * b1 * b2; const double ddd = 2.0 * (delta + 1.0) * radius_polar_tot * radius_equat_tot * radius_equat_tot; return 0.5 * cbrt(ddd); } static double radius_effective(int mode, double radius_equat_core, double x_core, double thick_shell, double x_polar_shell) { const double radius_equat_tot = radius_equat_core + thick_shell; const double radius_polar_tot = radius_equat_core*x_core + thick_shell*x_polar_shell; switch (mode) { default: case 1: // average outer curvature return radius_from_curvature(radius_equat_core, x_core, thick_shell, x_polar_shell); case 2: // equivalent volume sphere return radius_from_volume(radius_equat_core, x_core, thick_shell, x_polar_shell); case 3: // min outer radius return (radius_polar_tot < radius_equat_tot ? radius_polar_tot : radius_equat_tot); case 4: // max outer radius return (radius_polar_tot > radius_equat_tot ? radius_polar_tot : radius_equat_tot); } } static void Fq(double q, double *F1, double *F2, double radius_equat_core, double x_core, double thick_shell, double x_polar_shell, double core_sld, double shell_sld, double solvent_sld) { const double sld_core_shell = core_sld - shell_sld; const double sld_shell_solvent = shell_sld - solvent_sld; const double polar_core = radius_equat_core*x_core; const double equat_shell = radius_equat_core + thick_shell; const double polar_shell = radius_equat_core*x_core + thick_shell*x_polar_shell; // translate from [-1, 1] => [0, 1] const double m = 0.5; const double b = 0.5; double total_F1 = 0.0; //initialize intergral double total_F2 = 0.0; //initialize intergral for(int i=0;i