fprime.hpp

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// Cromer-Liberman calculation of anomalous scattering factors,
// with corrections from Kissel & Pratt.
 
// Read the header comment in src/fprime.cpp for the details.
 
#ifndef GEMMI_FPRIME_HPP_
#define GEMMI_FPRIME_HPP_
 
#include "fail.hpp"
 
namespace gemmi {
 
GEMMI_DLL void cromer_liberman_for_array(int z, int npts, const double* energy,
                                         double* fp, double* fpp);
 
inline double cromer_liberman(int z, double energy, double* fpp) {
  double fp = 0., fpp_ = 0.;
  cromer_liberman_for_array(z, 1, &energy, &fp, &fpp_);
  if (fpp)
    *fpp = fpp_;
  return fp;
}
 
} // namespace gemmi
#endif