source: src/Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.cpp@ ce254c

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2014 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/>.
 */

/*
 * SaturationDistanceMaximizerUnitTest.cpp
 *
 *  Created on: Aug 09, 2012
 *      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 headers that implement a archive in simple text format
#include <boost/archive/text_oarchive.hpp>
#include <boost/archive/text_iarchive.hpp>

#include "SaturationDistanceMaximizerUnitTest.hpp"

#include <algorithm>
#include <gsl/gsl_vector.h>

#include "CodePatterns/Assert.hpp"

#include "Atom/atom.hpp"
#include "Atom/AtomObserver.hpp"
#include "Bond/bond.hpp"
#include "Fragmentation/Exporters/SaturatedBond.hpp"
#include "World.hpp"

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

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

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


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


void SaturationDistanceMaximizerTest::tearDown()
{
  World::purgeInstance();
  AtomObserver::purgeInstance();
}

size_t SaturationDistanceMaximizerTest::MaxAtoms = 5;

/** UnitTest for operator() when there is nothing to do
 */
void SaturationDistanceMaximizerTest::identityTest()
{
  // prepare SaturatedBonds each with degree one
  atomVector.resize((size_t)MaxAtoms);
  std::generate_n(atomVector.begin(), MaxAtoms,
      boost::bind(&World::createAtom, boost::ref(World::getInstance())));
  std::list<bond*> bondVector;
  SaturationDistanceMaximizer::PositionContainers_t PositionContainers;
  for (unsigned int i=1;i<MaxAtoms;++i) {
    bondVector.push_back( new bond(atomVector.front(), atomVector[i], 1));
    PositionContainers.push_back( boost::shared_ptr<SaturatedBond>(
        new SaturatedBond(*bondVector.back(), *atomVector.front()))
        );
  }

  {
    SaturationDistanceMaximizer maximizer(PositionContainers);
    gsl_vector *zero = gsl_vector_calloc(PositionContainers.size());
    maximizer.setAlphas(zero);
    gsl_vector_free(zero);

    // and check that all alphas are the zero
    {
      std::vector<double> alphas = maximizer.getAlphas();
      const double result = std::accumulate(alphas.begin(), alphas.end(), 0.);
      CPPUNIT_ASSERT_EQUAL( 0., result );
    }

    // then maximize: does nothing as bond degrees are all 1
    maximizer();

    // and check that all alphas are the zero
    {
      std::vector<double> alphas = maximizer.getAlphas();
      const double result = std::accumulate(alphas.begin(), alphas.end(), 0.);
      CPPUNIT_ASSERT_EQUAL( 0., result );
    }
  }

  // free all memory
  PositionContainers.clear();
  for (std::list<bond*>::iterator iter = bondVector.begin(); iter != bondVector.end();
      ++iter) {
    (*iter)->leftatom = NULL;
    (*iter)->rightatom = NULL;
    delete *iter;
  }
  bondVector.clear();
  for (std::vector<atom *>::iterator iter = atomVector.begin(); iter != atomVector.end();
      ++iter)
    World::getInstance().destroyAtom(*iter);
  atomVector.clear();
}