// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin // SPDX-License-Identifier: BSD-3-Clause // //! [doxygen_snippet_Element] #include #include #include #include #include using namespace OpenMS; using namespace std; Int main() { const ElementDB& db = *ElementDB::getInstance(); // extract carbon element from ElementDB // .getResidue("C") would work as well const Element& carbon = *db.getElement("Carbon"); // output name, symbol, monoisotopic weight and average weight cout << carbon.getName() << " " << carbon.getSymbol() << " " << carbon.getMonoWeight() << " " << carbon.getAverageWeight() << endl; if (db.hasElement("foo")) { std::cout << "worth a try..."; } // get all elements currently known; you can also get them by atomic number or symbols: const auto all_elements_name = db.getNames(); const auto all_elements_AN = db.getAtomicNumbers(); const auto all_elements_symbols = db.getSymbols(); std::cout << "We currently know of: " << all_elements_name.size() << " elements (incl. isotopes)\n" << " with: " << all_elements_AN.size() << " different atomic numbers (linking to the monoisotopic isotope)\n" << " and: " << all_elements_symbols.size() << " different symbols\n\n"; std::cout << "\nLet's find all hydrogen isotopes:\n"; for (const auto e : all_elements_name) { // all hydrogens have AN == 1 if (e.second->getAtomicNumber() == 1) { std::cout << " --> " << std::setw(30) << e.first << " Symbol: " << std::setw(5) << e.second->getSymbol() << " AN: " << std::setw(3) << e.second->getAtomicNumber() << " mono-weight: " << std::setw(14)<< e.second->getMonoWeight() << "\n"; } } std::cout << "\nLets print all monoisotopic elements:\n"; for (const auto e : all_elements_AN) { std::cout << std::setw(30) << e.first << " Symbol: " << std::setw(5) << e.second->getSymbol() << " AN: " << std::setw(3) << e.second->getAtomicNumber() << " mono-weight: " << std::setw(14)<< e.second->getMonoWeight() << "\n"; } } // end of main //! [doxygen_snippet_Element]