/*- * SPDX-License-Identifier: BSD-2-Clause * * Copyright (c) 2024 NKI/AVL, Netherlands Cancer Institute * * Redistribution and use in source and binary forms, with or without * modification, are permitted provided that the following conditions are met: * * 1. Redistributions of source code must retain the above copyright notice, this * list of conditions and the following disclaimer * 2. Redistributions in binary form must reproduce the above copyright notice, * this list of conditions and the following disclaimer in the documentation * and/or other materials provided with the distribution. * * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. */ #include "cif++/utilities.hpp" #include "test-main.hpp" #include #include #include #include TEST_CASE("reconstruct") { cif::VERBOSE = 1; cif::compound_factory::instance().push_dictionary(gTestDir / "REA.cif"); for (std::filesystem::directory_iterator i(gTestDir / "reconstruct"); i != std::filesystem::directory_iterator{}; ++i) { std::cout << i->path() << '\n'; if (i->path().extension() == ".pdb") { cif::file f = cif::pdb::read(i->path()); std::error_code ec; if (not cif::pdb::is_valid_pdbx_file(f, ec)) CHECK(cif::pdb::reconstruct_pdbx(f)); } else { cif::file f(i->path()); std::error_code ec; CHECK_FALSE(cif::pdb::is_valid_pdbx_file(f, ec)); CHECK(ec != std::errc{}); auto valid = cif::pdb::reconstruct_pdbx(f); CHECK(valid); if (not valid) { std::ofstream of(std::filesystem::temp_directory_path() / i->path().filename()); of << f; of.close(); } } } }