source: src/Potentials/unittests/BindingModelUnitTest.cpp@ 454b555

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2021 Frederik Heber. All rights reserved.
 * 
 *
 *   This file is part of MoleCuilder.
 *
 *    MoleCuilder is free software: you can redistribute it and/or modify
 *    it under the terms of the GNU General Public License as published by
 *    the Free Software Foundation, either version 2 of the License, or
 *    (at your option) any later version.
 *
 *    MoleCuilder is distributed in the hope that it will be useful,
 *    but WITHOUT ANY WARRANTY; without even the implied warranty of
 *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 *    GNU General Public License for more details.
 *
 *    You should have received a copy of the GNU General Public License
 *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>.
 */

/*
 * BindingModelUnitTest.cpp
 *
 *  Created on: May 14, 2021
 *      Author: heber
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

using namespace std;

#include <cppunit/CompilerOutputter.h>
#include <cppunit/extensions/TestFactoryRegistry.h>
#include <cppunit/ui/text/TestRunner.h>

#include "BindingModelUnitTest.hpp"

#include <boost/assign.hpp>
#include <sstream>

#include "CodePatterns/Assert.hpp"

#include "Fragmentation/Homology/HomologyGraph.hpp"
#include "Fragmentation/Graph.hpp"

#include "Potentials/BindingModel.hpp"

using namespace boost::assign;

#ifdef HAVE_TESTRUNNER
#include "UnitTestMain.hpp"
#endif /*HAVE_TESTRUNNER*/

/********************************************** Test classes **************************************/

// Registers the fixture into the 'registry'
CPPUNIT_TEST_SUITE_REGISTRATION( BindingModelTest );


void BindingModelTest::setUp()
{
  // failing asserts should be thrown
  ASSERT_DO(Assert::Throw);

  // add edges
  edges += std::make_pair(FragmentEdge(8,1),2);
}


void BindingModelTest::tearDown()
{
}

/** UnitTest for operator<()
 */
void BindingModelTest::comparatorTest()
{
  // create homology graph for a water molecule
  BindingModel::vector_nodes_t vector_nodes;
  vector_nodes += FragmentNode(8,2), FragmentNode(1,1), FragmentNode(1,1);
  const BindingModel model(vector_nodes, edges);

  {
    // create homology graph for a bond potential between 8 and 1
    HomologyGraph::edges_t twobody_edges;
    twobody_edges += std::make_pair(FragmentEdge(8,1),1);
    BindingModel::vector_nodes_t twobody_vector_nodes;
    twobody_vector_nodes += FragmentNode(8,1), FragmentNode(1,1);

    const BindingModel twobody_model(twobody_vector_nodes, twobody_edges);

    CPPUNIT_ASSERT( model > twobody_model);
  }

  {
    // create homology graph for a angle potential between 1, 8 and 1
    HomologyGraph::edges_t threebody_edges;
    threebody_edges += std::make_pair(FragmentEdge(8,1),2);
    BindingModel::vector_nodes_t threebody_vector_nodes;
    threebody_vector_nodes += FragmentNode(8,2), FragmentNode(1,1), FragmentNode(1,1);

    const BindingModel threebody_model(threebody_vector_nodes, threebody_edges);

    CPPUNIT_ASSERT( model == threebody_model);
  }
}