#define INVALID(v) (v.radius_cap < v.radius) // Integral over a convex lens kernel for t in [h/R,1]. See the docs for // the definition of the function being integrated. // q is the magnitude of the q vector. // h is the length of the lens "inside" the cylinder. This negative wrt the // definition of h in the docs. // radius_cap is the radius of the lens // length is the cylinder length, or the separation between the lens halves // theta is the angle of the cylinder wrt q. static double _cap_kernel(double qab, double qc, double h, double radius_cap, double half_length) { // translate a point in [-1,1] to a point in [lower,upper] const double upper = 1.0; const double lower = h/radius_cap; // integral lower bound const double zm = 0.5*(upper-lower); const double zb = 0.5*(upper+lower); // cos term in integral is: // cos (q (R t - h + L/2) cos(theta)) // so turn it into: // cos (m t + b) // where: // m = q R cos(theta) // b = q(L/2-h) cos(theta) const double m = radius_cap*qc; // cos argument slope const double b = (half_length-h)*qc; // cos argument intercept const double qab_r = radius_cap*qab; // Q*R*sin(theta) double total = 0.0; for (int i=0; i<76 ;i++) { const double t = Gauss76Z[i]*zm + zb; const double radical = 1.0 - t*t; const double bj = sas_2J1x_x(qab_r*sqrt(radical)); const double Fq = cos(m*t + b) * radical * bj; total += Gauss76Wt[i] * Fq; } // translate dx in [-1,1] to dx in [lower,upper] const double integral = total*zm; const double cap_Fq = 2.0*M_PI*cube(radius_cap)*integral; return cap_Fq; } static double _fq(double qab, double qc, double h, double radius_cap, double radius, double half_length) { const double cap_Fq = _cap_kernel(qab, qc, h, radius_cap, half_length); const double bj = sas_2J1x_x(radius*qab); const double si = sas_sinx_x(half_length*qc); const double cyl_Fq = 2.0*M_PI*radius*radius*half_length*bj*si; const double Aq = cap_Fq + cyl_Fq; return Aq; } static double form_volume(double radius, double radius_cap, double length) { // cap radius should never be less than radius when this is called // Note: volume V = 2*V_cap + V_cyl // // V_cyl = pi r_cyl^2 L // V_cap = 1/6 pi h_c (3 r_cyl^2 + h_c^2) = 1/3 pi h_c^2 (3 r_cap - h_c) // // The docs for capped cylinder give the volume as: // V = pi r^2 L + 2/3 pi (R-h)^2 (2R + h) // where r_cap=R and h = R - h_c. // // The first part is clearly V_cyl. The second part requires some work: // (R-h)^2 => h_c^2 // (2R+h) => 2R+ h_c-h_c + h => 2R + (R-h)-h_c + h => 3R-h_c // And so: // 2/3 pi (R-h)^2 (2R + h) => 2/3 pi h_c^2 (3 r_cap - h_c) // which is 2 V_cap, using the second form above. // // In this function we are going to use the first form of V_cap // // V = V_cyl + 2 V_cap // = pi r^2 L + pi hc (r^2 + hc^2/3) // = pi (r^2 (L+hc) + hc^3/3) const double hc = radius_cap - sqrt(radius_cap*radius_cap - radius*radius); return M_PI*(radius*radius*(length+hc) + hc*hc*hc/3.0); } static double Iq(double q, double sld, double solvent_sld, double radius, double radius_cap, double length) { const double h = sqrt(radius_cap*radius_cap - radius*radius); const double half_length = 0.5*length; // translate a point in [-1,1] to a point in [0, pi/2] const double zm = M_PI_4; const double zb = M_PI_4; double total = 0.0; for (int i=0; i<76 ;i++) { const double theta = Gauss76Z[i]*zm + zb; double sin_theta, cos_theta; // slots to hold sincos function output SINCOS(theta, sin_theta, cos_theta); const double qab = q*sin_theta; const double qc = q*cos_theta; const double Aq = _fq(qab, qc, h, radius_cap, radius, half_length); // scale by sin_theta for spherical coord integration total += Gauss76Wt[i] * Aq * Aq * sin_theta; } // translate dx in [-1,1] to dx in [lower,upper] const double form = total * zm; // Contrast const double s = (sld - solvent_sld); return 1.0e-4 * s * s * form; } static double Iqxy(double qab, double qc, double sld, double solvent_sld, double radius, double radius_cap, double length) { const double h = sqrt(radius_cap*radius_cap - radius*radius); const double Aq = _fq(qab, qc, h, radius_cap, radius, 0.5*length); // Multiply by contrast^2 and convert to cm-1 const double s = (sld - solvent_sld); return 1.0e-4 * square(s * Aq); }