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