double form_volume(double length_a, double b2a_ratio, double c2a_ratio); double Iq(double q, double sld, double solvent_sld, double length_a, double b2a_ratio, double c2a_ratio); double form_volume(double length_a, double b2a_ratio, double c2a_ratio) { double length_b = length_a * b2a_ratio; double length_c = length_a * c2a_ratio; double vol_shell = 2.0 * (length_a*length_b + length_a*length_c + length_b*length_c); return vol_shell; } double Iq(double q, double sld, double solvent_sld, double length_a, double b2a_ratio, double c2a_ratio) { const double length_b = length_a * b2a_ratio; const double length_c = length_a * c2a_ratio; const double a_half = 0.5 * length_a; const double b_half = 0.5 * length_b; const double c_half = 0.5 * length_c; //Integration limits to use in Gaussian quadrature const double v1a = 0.0; const double v1b = M_PI_2; //theta integration limits const double v2a = 0.0; const double v2b = M_PI_2; //phi integration limits double outer_sum = 0.0; for(int i=0; i<76; i++) { const double theta = 0.5 * ( Gauss76Z[i]*(v1b-v1a) + v1a + v1b ); double sin_theta, cos_theta; double sin_c, cos_c; SINCOS(theta, sin_theta, cos_theta); SINCOS(q*c_half*cos_theta, sin_c, cos_c); // To check potential problems if denominator goes to zero here !!! const double termAL_theta = 8.0 * cos_c / (q*q*sin_theta*sin_theta); const double termAT_theta = 8.0 * sin_c / (q*q*sin_theta*cos_theta); double inner_sum = 0.0; for(int j=0; j<76; j++) { const double phi = 0.5 * ( Gauss76Z[j]*(v2b-v2a) + v2a + v2b ); double sin_phi, cos_phi; double sin_a, cos_a; double sin_b, cos_b; SINCOS(phi, sin_phi, cos_phi); SINCOS(q*a_half*sin_theta*sin_phi, sin_a, cos_a); SINCOS(q*b_half*sin_theta*cos_phi, sin_b, cos_b); // Amplitude AL from eqn. (7c) const double AL = termAL_theta * sin_a*sin_b / (sin_phi*cos_phi); // Amplitude AT from eqn. (9) const double AT = termAT_theta * ( cos_a*sin_b/cos_phi + cos_b*sin_a/sin_phi ); inner_sum += Gauss76Wt[j] * square(AL+AT); } inner_sum *= 0.5 * (v2b-v2a); outer_sum += Gauss76Wt[i] * inner_sum * sin_theta; } outer_sum *= 0.5*(v1b-v1a); // Normalize as in Eqn. (15) without the volume factor (as cancels with (V*DelRho)^2 normalization) // The factor 2 is due to the different theta integration limit (pi/2 instead of pi) double answer = outer_sum/M_PI_2; // Multiply by contrast^2. Factor corresponding to volume^2 cancels with previous normalization. answer *= square(sld-solvent_sld); // Convert from [1e-12 A-1] to [cm-1] answer *= 1.0e-4; return answer; }