double form_volume(double radius_minor, double r_ratio, double length); double Iq(double q, double radius_minor, double r_ratio, double length, double sld, double solvent_sld); double Iqxy(double qx, double qy, double radius_minor, double r_ratio, double length, double sld, double solvent_sld, double theta, double phi, double psi); double form_volume(double radius_minor, double r_ratio, double length) { return M_PI * radius_minor * radius_minor * r_ratio * length; } double Iq(double q, 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 = 0.0; for(int i=0;i<76;i++) { //setup inner integral over the ellipsoidal cross-section const double cos_val = ( Gauss76Z[i]*(vb-va) + va + vb )/2.0; const double sin_val = sqrt(1.0 - cos_val*cos_val); //const double arg = radius_minor*sin_val; double inner_sum=0; for(int j=0;j<20;j++) { //20 gauss points for the inner integral const double theta = ( Gauss20Z[j]*(vbj-vaj) + vaj + vbj )/2.0; const double r = sin_val*sqrt(rA - rB*cos(theta)); const double be = sas_J1c(q*r); inner_sum += Gauss20Wt[j] * be * be; } //now calculate the value of the inner integral inner_sum *= 0.5*(vbj-vaj); //now calculate outer integral const double si = sinc(q*0.5*length*cos_val); outer_sum += Gauss76Wt[i] * inner_sum * si * si; } outer_sum *= 0.5*(vb-va); //divide integral by Pi const double form = outer_sum/M_PI; // scale by contrast and volume, and convert to to 1/cm units const double vol = form_volume(radius_minor, r_ratio, length); const double delrho = sld - solvent_sld; return 1.0e-4*square(delrho*vol)*form; } double Iqxy(double qx, double qy, double radius_minor, double r_ratio, double length, double sld, double solvent_sld, double theta, double phi, double psi) { double q, cos_val, cos_mu, cos_nu; ORIENT_ASYMMETRIC(qx, qy, theta, phi, psi, q, cos_val, cos_mu, cos_nu); // Compute: r = sqrt((radius_major*cos_nu)^2 + (radius_minor*cos_mu)^2) // Given: radius_major = r_ratio * radius_minor const double r = radius_minor*sqrt(square(r_ratio*cos_nu) + cos_mu*cos_mu); const double be = sas_J1c(q*r); const double si = sinc(q*0.5*length*cos_val); const double Aq = be * si; const double delrho = sld - solvent_sld; const double vol = form_volume(radius_minor, r_ratio, length); return 1.0e-4 * square(delrho * vol * Aq); }