gemmi/fprime.hpp file

Contents

Namespaces

namespace gemmi
namespace gemmi::impl_fprim

Classes

struct gemmi::impl_fprim::Gaus
struct gemmi::impl_fprim::Point
struct gemmi::impl_fprim::OrbitalCoef

Typedefs

using sigma_func = double(*)(double, double, const Gaus&)
using float_data_type = float

Functions

auto pow2(double x) -> double
auto gauss(sigma_func sigma, const double xs_int[], const Gaus& g) -> double
auto sigma0(double x, double xs_int, const Gaus& g) -> double
auto sigma1(double x, double xs_int, const Gaus& g) -> double
auto sigma2(double x, double xs_int, const Gaus& g) -> double
auto sigma3(double x, double xs_int, const Gaus& g) -> double
auto aknint(double x, int n, const Point* data) -> double
void cromer(int z, double energy_ev, int norb, const OrbitalCoef coefs[], double* f1, double* f2)
auto calculate_correction(int z) -> double
auto get_orbital_coefficients(int z, int* n_orb) -> OrbitalCoef*
void cromer_libermann_for_array(int z, int npts, const double* energy, double* fp, double* fpp)
auto cromer_libermann(int z, double energy, double* fpp) -> double