//#define INVALID(v) (v.radius_core >= v.radius) static double shell_volume(double radius, double thickness, double length) { return M_PI*length*(square(radius+thickness) - radius*radius); } static double form_volume(double radius, double thickness, double length) { return M_PI*length*square(radius+thickness); } static double radius_from_excluded_volume(double radius, double thickness, double length) { const double radius_tot = radius + thickness; return 0.5*cbrt(0.75*radius_tot*(2.0*radius_tot*length + (radius_tot + length)*(M_PI*radius_tot + length))); } static double radius_from_volume(double radius, double thickness, double length) { const double volume_outer_cyl = M_PI*square(radius + thickness)*length; return cbrt(volume_outer_cyl/M_4PI_3); } static double radius_from_diagonal(double radius, double thickness, double length) { return sqrt(square(radius + thickness) + 0.25*square(length)); } static double effective_radius(int mode, double radius, double thickness, double length) { switch (mode) { default: case 1: // excluded volume return radius_from_excluded_volume(radius, thickness, length); case 2: // equivalent volume sphere return radius_from_volume(radius, thickness, length); case 3: // outer radius return radius + thickness; case 4: // half length return 0.5*length; case 5: // half outer min dimension return (radius + thickness < 0.5*length ? radius + thickness : 0.5*length); case 6: // half outer max dimension return (radius + thickness > 0.5*length ? radius + thickness : 0.5*length); case 7: // half outer diagonal return radius_from_diagonal(radius,thickness,length); } } static double _fq(double qab, double qc, double radius, double thickness, double length) { const double lam1 = sas_2J1x_x((radius+thickness)*qab); const double lam2 = sas_2J1x_x(radius*qab); const double gamma_sq = square(radius/(radius+thickness)); //Note: lim_{thickness -> 0} psi = sas_J0(radius*qab) //Note: lim_{radius -> 0} psi = sas_2J1x_x(thickness*qab) const double psi = (lam1 - gamma_sq*lam2)/(1.0 - gamma_sq); //SRK 10/19/00 const double t2 = sas_sinx_x(0.5*length*qc); return psi*t2; } static void Fq(double q, double *F1, double *F2, double radius, double thickness, double length, double sld, double solvent_sld) { const double lower = 0.0; const double upper = 1.0; //limits of numerical integral double total_F1 = 0.0; //initialize intergral double total_F2 = 0.0; for (int i=0;i