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// Copyright 2019 Global Phasing Ltd.
#include "gemmi/elem.hpp" // for Element, find_element
#include "gemmi/fprime.hpp" // for cromer_liberman_for_array
#include "gemmi/math.hpp" // for hc
#include <cstdlib> // for atof
#include <stdio.h>
#define GEMMI_PROG fprime
#include "options.h"
namespace {
enum OptionIndex { Energy=4, Wavelen };
const option::Descriptor Usage[] = {
{ NoOp, 0, "", "", Arg::None,
"Usage:\n " EXE_NAME " [options] ELEMENT[...]"
"\nPrints anomalous scattering factors f' and f\"."
"\n\nOptions:" },
CommonUsage[Help],
CommonUsage[Version],
//CommonUsage[Verbose],
{ Energy, 0, "e", "energy", Arg::Float,
" -e, --energy=ENERGY \tEnergy [eV]" },
{ Wavelen, 0, "w", "wavelength", Arg::Float,
" -w, --wavelength=LAMBDA \tWavelength [A]" },
{ 0, 0, 0, 0, 0, 0 }
};
} // anonymous namespace
int GEMMI_MAIN(int argc, char **argv) {
OptParser p(EXE_NAME);
p.simple_parse(argc, argv, Usage);
if (!p.options[Energy] && !p.options[Wavelen]) {
fprintf(stderr, "Neither energy nor wavelength was specified.\n");
return -1;
}
for (int i = 0; i < p.nonOptionsCount(); ++i) {
const char* name = p.nonOption(i);
gemmi::Element elem = gemmi::find_element(name);
if (elem == gemmi::El::X) {
fprintf(stderr, "Error: element name not recognized: '%s'\n", name);
return -1;
}
std::vector<double> energies;
for (const option::Option* opt = p.options[Energy]; opt; opt = opt->next())
energies.push_back(std::atof(opt->arg));
double hc = gemmi::hc();
for (const option::Option* opt = p.options[Wavelen]; opt; opt = opt->next())
energies.push_back(hc / std::atof(opt->arg));
std::vector<double> fp(energies.size(), 0);
std::vector<double> fpp(energies.size(), 0);
printf("Element\t E[eV]\tWavelength[A]\t f' \t f\"\n");
gemmi::cromer_liberman_for_array(elem.atomic_number(),
(int) energies.size(), energies.data(),
&fp[0], &fpp[0]);
for (size_t j = 0; j != energies.size(); ++j) {
printf("%s\t%#g\t% -8g\t%8.5g\t%.5g\n",
elem.name(), energies[j], hc / energies[j], fp[j], fpp[j]);
}
}
return 0;
}
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