double form_volume(double req_minor, double req_major, double rpolar); double Iq(double q, double sld, double solvent_sld, double req_minor, double req_major, double rpolar); double Iqxy(double qx, double qy, double sld, double solvent_sld, double req_minor, double req_major, double rpolar, double theta, double phi, double psi); double form_volume(double req_minor, double req_major, double rpolar) { return 1.333333333333333*M_PI*req_minor*req_major*rpolar; } double Iq(double q, double sld, double solvent_sld, double req_minor, double req_major, double rpolar) { // if (req_minor > req_major || req_major > rpolar) return NAN; // Exclude invalid region double sn, cn; //double st, ct; //const double lower = 0.0; //const double upper = 1.0; double outer = 0.0; for (int i=0;i<76;i++) { //const double cos_alpha = (Gauss76Z[i]*(upper-lower) + upper + lower)/2; const double x = 0.5*(Gauss76Z[i] + 1.0); SINCOS(M_PI_2*x, sn, cn); const double acosx2 = req_minor*req_minor*cn*cn; const double bsinx2 = req_major*req_major*sn*sn; const double c2 = rpolar*rpolar; double inner = 0.0; for (int j=0;j<76;j++) { const double y = 0.5*(Gauss76Z[j] + 1.0); const double t = q*sqrt(acosx2 + bsinx2*(1.0-y*y) + c2*y*y); const double fq = sph_j1c(t); inner += Gauss76Wt[j] * fq * fq ; } outer += Gauss76Wt[i] * 0.5 * inner; } //const double fq2 = (upper-lower)/2*outer; const double fq2 = 0.5*outer; const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); return 1.0e-4 * fq2 * s * s; } double Iqxy(double qx, double qy, double sld, double solvent_sld, double req_minor, double req_major, double rpolar, double theta, double phi, double psi) { // if (req_minor > req_major || req_major > rpolar) return NAN; // Exclude invalid region double stheta, ctheta; double sphi, cphi; double spsi, cpsi; double st, ct; const double q = sqrt(qx*qx + qy*qy); const double qxhat = qx/q; const double qyhat = qy/q; SINCOS(theta*M_PI_180, stheta, ctheta); SINCOS(phi*M_PI_180, sphi, cphi); SINCOS(psi*M_PI_180, spsi, cpsi); const double calpha = ctheta*cphi*qxhat + stheta*qyhat; const double cnu = (-cphi*spsi*stheta + sphi*cpsi)*qxhat + spsi*ctheta*qyhat; const double cmu = (-stheta*cpsi*cphi - spsi*sphi)*qxhat + ctheta*cpsi*qyhat; const double t = q*sqrt(req_minor*req_minor*cnu*cnu + req_major*req_major*cmu*cmu + rpolar*rpolar*calpha*calpha); SINCOS(t, st, ct); const double fq = ( t==0.0 ? 1.0 : 3.0*(st-t*ct)/(t*t*t) ); const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); return 1.0e-4 * fq * fq * s * s; }