source: src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.cpp

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2012 University of Bonn. All rights reserved.
 * Copyright (C)  2013 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/>.
 */

/*
 * MPQCDataUnitTest.cpp
 *
 *  Created on: Feb 09, 2012
 *      Author: heber
 */

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

#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 <limits>
#include <vector>

#include "MPQCDataUnitTest.hpp"

#include "Fragmentation/Summation/Containers/MPQCData.hpp"

#include "CodePatterns/Assert.hpp"

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

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

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


void MPQCDataTest::setUp()
{
  // Throw assertions
  ASSERT_DO(Assert::Throw);

  data = new MPQCData;

  data->energies.total = -37.3479855;
  std::vector<double> force;
  std::vector< std::vector<double> > forces;
  force.push_back(-2.35);
  force.push_back(-0.54);
  force.push_back(0.345);
  data->forces.push_back(force);
  force.clear();
  force.push_back(-2.35);
  force.push_back(-0.54);
  force.push_back(0.345);
  data->forces.push_back( force );

  CPPUNIT_ASSERT_EQUAL( (size_t)2, data->forces.size() );
}


void MPQCDataTest::tearDown()
{
  delete data;
}

/** UnitTest for operator==()
 */
void MPQCDataTest::operatorTest()
{
  MPQCData otherData;

  // ascertain unequality
  CPPUNIT_ASSERT( !(*data == otherData) );
  CPPUNIT_ASSERT( *data != otherData );

  // construct closer and closer pendant
  otherData.energies.total = -37.3479855;
  CPPUNIT_ASSERT( *data != otherData );
  std::vector<double> force;
  std::vector< std::vector<double> > forces;
  force.push_back(-2.35);
  force.push_back(-0.54);
  force.push_back(0.345);
  otherData.forces.push_back(force);
  CPPUNIT_ASSERT( *data != otherData );
  force.clear();
  force.push_back(-2.35);
  force.push_back(-0.54);
  force.push_back(0.345);
  otherData.forces.push_back( force );
  CPPUNIT_ASSERT( *data == otherData );

  // change energy
  otherData.energies.total = -4;
  CPPUNIT_ASSERT( *data != otherData );
  otherData.energies.total = -37.3479855;
  CPPUNIT_ASSERT( *data == otherData );

  // change force component
  otherData.forces[0][2] = -4;
  CPPUNIT_ASSERT( *data != otherData );
  otherData.forces[0][2] = 0.345;
  CPPUNIT_ASSERT( *data == otherData );

  // check sensibility
  otherData.energies.total -= 1e-1*std::numeric_limits<double>::epsilon();
  CPPUNIT_ASSERT( *data == otherData );
  otherData.forces[1][0] -= 1e-1*std::numeric_limits<double>::epsilon();
  CPPUNIT_ASSERT( *data == otherData );
}

/** UnitTest for serialization
 */
void MPQCDataTest::serializationTest()
{
  // serialize
  std::stringstream outputstream;
  boost::archive::text_oarchive oa(outputstream);
  oa << data;

  // deserialize
  MPQCData *extractedData;
  std::stringstream returnstream(outputstream.str());
  boost::archive::text_iarchive ia(returnstream);
  ia >> extractedData;

  CPPUNIT_ASSERT( *data == *extractedData );

  delete extractedData;
}