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) { return length_a * (length_a*b2a_ratio) * (length_a*c2a_ratio); } 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; SINCOS(theta, sin_theta, cos_theta); const double termC = sas_sinx_x(q * c_half * cos_theta); double inner_sum = 0.0; for(int j=0; j<76; j++) { double phi = 0.5 * ( Gauss76Z[j]*(v2b-v2a) + v2a + v2b ); double sin_phi, cos_phi; SINCOS(phi, sin_phi, cos_phi); // Amplitude AP from eqn. (12), rewritten to avoid round-off effects when arg=0 const double termA = sas_sinx_x(q * a_half * sin_theta * sin_phi); const double termB = sas_sinx_x(q * b_half * sin_theta * cos_phi); const double AP = termA * termB * termC; inner_sum += Gauss76Wt[j] * AP * AP; } inner_sum = 0.5 * (v2b-v2a) * inner_sum; outer_sum += Gauss76Wt[i] * inner_sum * sin_theta; } double answer = 0.5*(v1b-v1a)*outer_sum; // Normalize by Pi (Eqn. 16). // The term (ABC)^2 does not appear because it was introduced before on // the definitions of termA, termB, termC. // The factor 2 appears because the theta integral has been defined between // 0 and pi/2, instead of 0 to pi. answer /= M_PI_2; //Form factor P(q) // Multiply by contrast^2 and volume^2 const double volume = length_a * length_b * length_c; answer *= square((sld-solvent_sld)*volume); // Convert from [1e-12 A-1] to [cm-1] answer *= 1.0e-4; return answer; } double Iqxy(double qa, double qb, double qc, 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; const double volume = length_a * length_b * length_c; // Amplitude AP from eqn. (13) const double termA = sas_sinx_x(qa * a_half); const double termB = sas_sinx_x(qb * b_half); const double termC = sas_sinx_x(qc * c_half); const double AP = termA * termB * termC; // Multiply by contrast^2. Factor corresponding to volume^2 cancels with previous normalization. const double delrho = sld - solvent_sld; // Convert from [1e-12 A-1] to [cm-1] return 1.0e-4 * square(volume * delrho * AP); }