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// Compare pairs of columns from the _atom_site table.
#include <gemmi/gz.hpp>
#include <gemmi/cif.hpp>
#include <iostream>
#include <filesystem> // requires C++17
namespace fs = std::filesystem;
namespace cif = gemmi::cif;
void print_differences(cif::Block& block, const std::string& name) {
for (auto row : block.find("_atom_site.", {"auth_" + name, "label_" + name}))
if (row[0] != row[1])
std::cout << block.name << ": " << name << " "
<< row[0] << " -> " << row[1] << std::endl;
}
bool ends_with(const std::string& str, const std::string& suffix) {
size_t sl = suffix.length();
return str.length() >= sl && str.compare(str.length() - sl, sl, suffix) == 0;
}
int main(int argc, char* argv[]) {
if (argc != 2)
return 1;
for (auto& p : fs::recursive_directory_iterator(argv[1])) {
std::string path = p.path().u8string();
if (ends_with(path, ".cif") || ends_with(path, ".cif.gz")) {
cif::Document doc = cif::read(gemmi::MaybeGzipped(path));
// What author's atom names were changed?
print_differences(doc.sole_block(), "atom_id");
// What author's residue names were changed?
print_differences(doc.sole_block(), "comp_id");
}
}
return 0;
}
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