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); //#define INVALID(v) (v.req_minor > v.req_major || v.req_major > v.rpolar) 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) { double sn, cn; // translate a point in [-1,1] to a point in [0, 1] const double zm = 0.5; const double zb = 0.5; 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 ysq = square(Gauss76Z[j]*zm + zb); const double t = q*sqrt(acosx2 + bsinx2*(1.0-ysq) + c2*ysq); const double fq = sph_j1c(t); inner += Gauss76Wt[j] * fq * fq ; } outer += Gauss76Wt[i] * 0.5 * inner; } // translate dx in [-1,1] to dx in [lower,upper] const double fqsq = outer*zm; const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); return 1.0e-4 * s * s * fqsq; } 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 stheta, ctheta; double sphi, cphi; double spsi, cpsi; 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); const double fq = sph_j1c(t); const double s = (sld - solvent_sld) * form_volume(req_minor, req_major, rpolar); return 1.0e-4 * square(s * fq); }