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 Iqxy(double qx, double qy, 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) { double termA, termB, termC; double b_side = length_a * b2a_ratio; double c_side = length_a * c2a_ratio; double volume = length_a * b_side * c_side; double a_half = 0.5 * length_a; double b_half = 0.5 * b_side; double c_half = 0.5 * c_side; //Integration limits to use in Gaussian quadrature double v1a = 0.0; double v1b = 0.5 * M_PI; //theta integration limits double v2a = 0.0; double v2b = 0.5 * M_PI; //phi integration limits //Order of integration int nordi=76; int nordj=76; double sumi = 0.0; for(int i=0; i 1.e-16) {termC = sin(arg)/arg;} else {termC = 1.0;} double sumj = 0.0; for(int j=0; j 1.e-16) {termA = sin(arg)/arg;} else {termA = 1.0;} arg = q * b_half * sin(theta) * cos(phi); if (fabs(arg) > 1.e-16) {termB = sin(arg)/arg;} else {termB = 1.0;} double AP = termA * termB * termC; sumj += Gauss76Wt[j] * (AP*AP); } sumj = 0.5 * (v2b-v2a) * sumj; sumi += Gauss76Wt[i] * sumj * sin(theta); } double answer = 0.5*(v1b-v1a)*sumi; // 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 *= (2.0/M_PI); //Form factor P(q) // Multiply by contrast^2 and volume^2 answer *= (sld-solvent_sld)*(sld-solvent_sld)*volume*volume; // Convert from [1e-12 A-1] to [cm-1] answer *= 1.0e-4; return answer; } double Iqxy(double qx, double qy, double sld, double solvent_sld, double length_a, double b2a_ratio, double c2a_ratio) { double q = sqrt(qx*qx + qy*qy); double intensity = Iq(q, sld, solvent_sld, length_a, b2a_ratio, c2a_ratio); return intensity; }