static double form_volume(double radius_minor, double r_ratio, double length) { return M_PI * radius_minor * radius_minor * r_ratio * length; } static double radius_from_excluded_volume(double radius_minor, double r_ratio, double length) { const double r_equiv = sqrt(radius_minor*radius_minor*r_ratio); return 0.5*cbrt(0.75*r_equiv*(2.0*r_equiv*length + (r_equiv + length)*(M_PI*r_equiv + length))); } static double radius_from_volume(double radius_minor, double r_ratio, double length) { const double volume_ellcyl = form_volume(radius_minor,r_ratio,length); return cbrt(volume_ellcyl/M_4PI_3); } static double radius_from_min_dimension(double radius_minor, double r_ratio, double hlength) { const double rad_min = (r_ratio > 1.0 ? radius_minor : r_ratio*radius_minor); return (rad_min < hlength ? rad_min : hlength); } static double radius_from_max_dimension(double radius_minor, double r_ratio, double hlength) { const double rad_max = (r_ratio < 1.0 ? radius_minor : r_ratio*radius_minor); return (rad_max > hlength ? rad_max : hlength); } static double radius_from_diagonal(double radius_minor, double r_ratio, double length) { const double radius_max = (r_ratio > 1.0 ? radius_minor*r_ratio : radius_minor); return sqrt(radius_max*radius_max + 0.25*length*length); } static double radius_effective(int mode, double radius_minor, double r_ratio, double length) { switch (mode) { default: case 1: // equivalent cylinder excluded volume return radius_from_excluded_volume(radius_minor, r_ratio, length); case 2: // equivalent volume sphere return radius_from_volume(radius_minor, r_ratio, length); case 3: // average radius return 0.5*radius_minor*(1.0 + r_ratio); case 4: // min radius return (r_ratio > 1.0 ? radius_minor : r_ratio*radius_minor); case 5: // max radius return (r_ratio < 1.0 ? radius_minor : r_ratio*radius_minor); case 6: // equivalent circular cross-section return sqrt(radius_minor*radius_minor*r_ratio); case 7: // half length return 0.5*length; case 8: // half min dimension return radius_from_min_dimension(radius_minor,r_ratio,0.5*length); case 9: // half max dimension return radius_from_max_dimension(radius_minor,r_ratio,0.5*length); case 10: // half diagonal return radius_from_diagonal(radius_minor,r_ratio,length); } } static void Fq(double q, double *F1, double *F2, double radius_minor, double r_ratio, double length, double sld, double solvent_sld) { // orientational average limits const double va = 0.0; const double vb = 1.0; // inner integral limits const double vaj=0.0; const double vbj=M_PI; const double radius_major = r_ratio * radius_minor; const double rA = 0.5*(square(radius_major) + square(radius_minor)); const double rB = 0.5*(square(radius_major) - square(radius_minor)); //initialize integral double outer_sum_F1 = 0.0; double outer_sum_F2 = 0.0; for(int i=0;i