double form_volume(double length_a, double length_b, double length_c); double Iq(double q, double sld, double solvent_sld, double length_a, double length_b, double length_c); double Iqxy(double qx, double qy, double sld, double solvent_sld, double length_a, double length_b, double length_c, double theta, double phi, double psi); double form_volume(double length_a, double length_b, double length_c) { return length_a * length_b * length_c; } double Iq(double q, double sld, double solvent_sld, double length_a, double length_b, double length_c) { const double mu = 0.5 * q * length_b; // Scale sides by B const double a_scaled = length_a / length_b; const double c_scaled = length_c / length_b; // outer integral (with gauss points), integration limits = 0, 1 double outer_total = 0; //initialize integral for( int i=0; i<76; i++) { const double sigma = 0.5 * ( Gauss76Z[i] + 1.0 ); const double mu_proj = mu * sqrt(1.0-sigma*sigma); // inner integral (with gauss points), integration limits = 0, 1 // corresponding to angles from 0 to pi/2. double inner_total = 0.0; for(int j=0; j<76; j++) { const double uu = 0.5 * ( Gauss76Z[j] + 1.0 ); double sin_uu, cos_uu; SINCOS(M_PI_2*uu, sin_uu, cos_uu); const double si1 = sas_sinx_x(mu_proj * sin_uu * a_scaled); const double si2 = sas_sinx_x(mu_proj * cos_uu); inner_total += Gauss76Wt[j] * square(si1 * si2); } inner_total *= 0.5; const double si = sas_sinx_x(mu * c_scaled * sigma); outer_total += Gauss76Wt[i] * inner_total * si * si; } outer_total *= 0.5; // Multiply by contrast^2 and convert from [1e-12 A-1] to [cm-1] const double V = form_volume(length_a, length_b, length_c); const double drho = (sld-solvent_sld); return 1.0e-4 * square(drho * V) * outer_total; } double Iqxy(double qx, double qy, double sld, double solvent_sld, double length_a, double length_b, double length_c, double theta, double phi, double psi) { double q, cos_val_a, cos_val_b, cos_val_c; ORIENT_ASYMMETRIC(qx, qy, theta, phi, psi, q, cos_val_c, cos_val_b, cos_val_a); const double siA = sas_sinx_x(0.5*q*length_a*cos_val_a); const double siB = sas_sinx_x(0.5*q*length_b*cos_val_b); const double siC = sas_sinx_x(0.5*q*length_c*cos_val_c); const double V = form_volume(length_a, length_b, length_c); const double drho = (sld - solvent_sld); const double form = V * drho * siA * siB * siC; // Square and convert from [1e-12 A-1] to [cm-1] return 1.0e-4 * form * form; }