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64 lines
2.3 KiB
C++
64 lines
2.3 KiB
C++
/*-
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* SPDX-License-Identifier: BSD-2-Clause
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*
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* Copyright (c) 2021 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 "test-main.hpp"
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#include <cif++.hpp>
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#include <catch2/catch.hpp>
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#include <iostream>
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#include <fstream>
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TEST_CASE("rename")
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{
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cif::VERBOSE = 3;
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if (std::filesystem::exists(gTestDir / ".." / "rsrc" / "ccd-subset.cif"))
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cif::add_file_resource("components.cif", gTestDir / ".." / "rsrc" / "ccd-subset.cif");
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if (std::filesystem::exists(gTestDir / ".." / "rsrc" / "mmcif_pdbx.dic"))
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cif::add_file_resource("mmcif_pdbx.dic", gTestDir / ".." / "rsrc" / "mmcif_pdbx.dic");
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cif::compound_factory::instance().push_dictionary(gTestDir / "REA.cif");
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cif::compound_factory::instance().push_dictionary(gTestDir / "RXA.cif");
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cif::file f(gTestDir / ".."/"examples"/"1cbs.cif.gz");
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cif::mm::structure structure(f);
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auto &res = structure.get_residue("B");
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structure.change_residue(res, "RXA", {});
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structure.cleanup_empty_categories();
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f.save(std::cout);
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if (not f.is_valid())
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throw std::runtime_error("Invalid");
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f.save(std::cout);
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}
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