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// Simple example showing the use of libpdb-redo to calculate density statistics
#include <filesystem>
#include <pdb-redo/Statistics.hpp>
#include <pdb-redo/BondMap.hpp>
#include <cif++.hpp>
namespace fs = std::filesystem;
int main()
{
// a sample structure file, lets use 1CBS
const fs::path example("1cbs.cif.gz");
// load the mmCIF
cif::file file(example);
// and load this into a structure (note, structure caches data from the file, so order is important)
cif::mm::structure structure(file);
// now create the maps based on the MTZ file
pdb_redo::MapMaker<float> mm;
float samplingRate = 0.75;
mm.loadMTZ("1cbs_map.mtz", samplingRate);
// and finally collect the statistics
pdb_redo::EDIAStatsCollector collector(mm, structure, false);
auto r = collector.collect();
for (auto& ri: r)
{
// and do something with the data
std::cout << ri.EDIAm << '\n';
}
return 0;
}
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