1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
|
#include <iostream>
#include <set>
#include <gemmi/cif.hpp>
namespace cif = gemmi::cif;
int main(int argc, char* argv[]) {
std::set<std::string> greeted;
if (argc != 2) return 1;
try {
cif::Document doc = cif::read_file(argv[1]);
cif::Block& block = doc.sole_block(); // mmCIF has exactly one block
for (const std::string &s : block.find_loop("_atom_site.type_symbol"))
if (greeted.insert(s).second) // insert() returns pair<iterator,bool>
std::cout << "Hello " << s << std::endl;
} catch (std::exception& e) {
std::cerr << "Oops. " << e.what() << std::endl;
return 1;
}
return 0;
}
|
