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/*-
* 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.
*/
#define CATCH_CONFIG_RUNNER
#include <catch2/catch_all.hpp>
#include <catch2/matchers/catch_matchers_floating_point.hpp>
#include <stdexcept>
#include <filesystem>
#include <cif++.hpp>
#include "pdb-redo/AtomShape.hpp"
#include "pdb-redo/MapMaker.hpp"
#include "pdb-redo/Statistics.hpp"
#include "pdb-redo/DistanceMap.hpp"
#include "pdb-redo/Minimizer.hpp"
namespace fs = std::filesystem;
// --------------------------------------------------------------------
std::filesystem::path gTestDir = std::filesystem::current_path();
int main(int argc, char *argv[])
{
cif::VERBOSE = 1;
Catch::Session session; // There must be exactly one instance
// Build a new parser on top of Catch2's
#if CATCH22
using namespace Catch::clara;
#else
// Build a new parser on top of Catch2's
using namespace Catch::Clara;
#endif
auto cli = session.cli() // Get Catch2's command line parser
| Opt(gTestDir, "data-dir") // bind variable to a new option, with a hint string
["-D"]["--data-dir"] // the option names it will respond to
("The directory containing the data files"); // description string for the help output
// Now pass the new composite back to Catch2 so it uses that
session.cli(cli);
// Let Catch2 (using Clara) parse the command line
int returnCode = session.applyCommandLine(argc, argv);
if (returnCode != 0) // Indicates a command line error
return returnCode;
if (fs::exists(gTestDir / "minimal-components.cif"))
cif::compound_factory::instance().push_dictionary(gTestDir / "minimal-components.cif");
return session.run();
}
// --------------------------------------------------------------------
TEST_CASE("een")
{
auto &cf = pdb_redo::CompoundFactory::instance();
for (fs::directory_iterator i(gTestDir / "restr2ccd"); i != fs::directory_iterator(); ++i)
{
auto fn = i->path().filename().string();
if (not fn.ends_with(".cif"))
continue;
auto comp_id = i->path().filename().stem().string();
cf.pushDictionary(i->path());
auto compound = cf.create(comp_id);
REQUIRE(compound != nullptr);
CHECK(cif::iequals(compound->id(), comp_id));
auto ccompound = cif::compound_factory::instance().create(comp_id);
REQUIRE(ccompound != nullptr);
CHECK(ccompound->id() == comp_id);
cf.popDictionary();
}
}
|
