source: src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp@ 3fa16b

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2010-2012 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/>.
 */

/*
 * AnalysisPairCorrelationUnitTest.cpp
 *
 *  Created on: Oct 13, 2009
 *      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 <cstring>

#include "Analysis/analysis_correlation.hpp"
#include "Descriptors/MoleculeDescriptor.hpp"

#include "Atom/atom.hpp"
#include "Descriptors/AtomTypeDescriptor.hpp"
#include "Element/element.hpp"
#include "Element/periodentafel.hpp"
#include "molecule.hpp"
#include "MoleculeListClass.hpp"
#include "World.hpp"

#include "AnalysisPairCorrelationUnitTest.hpp"

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

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

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


void AnalysisPairCorrelationUnitTest::setUp()
{
  atom *Walker = NULL;

  // init private all pointers to zero
  TestMolecule = NULL;
  correlationmap = NULL;
  binmap = NULL;

  // construct element list
  std::vector<const element *> elements;
  hydrogen = World::getInstance().getPeriode()->FindElement(1);
  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");

  // construct molecule (tetraeder of hydrogens)
  TestMolecule = World::getInstance().createMolecule();
  Walker = World::getInstance().createAtom();
  Walker->setType(hydrogen);
  Walker->setPosition(Vector(1., 0., 1. ));
  TestMolecule->AddAtom(Walker);
  Walker = World::getInstance().createAtom();
  Walker->setType(hydrogen);
  Walker->setPosition(Vector(0., 1., 1. ));
  TestMolecule->AddAtom(Walker);
  Walker = World::getInstance().createAtom();
  Walker->setType(hydrogen);
  Walker->setPosition(Vector(1., 1., 0. ));
  TestMolecule->AddAtom(Walker);
  Walker = World::getInstance().createAtom();
  Walker->setType(hydrogen);
  Walker->setPosition(Vector(0., 0., 0. ));
  TestMolecule->AddAtom(Walker);

  // check that TestMolecule was correctly constructed
  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );

  // init maps
  World::AtomComposite atoms_first = World::getInstance().getAllAtoms(AtomByType(hydrogen));
  CPPUNIT_ASSERT_EQUAL( (size_t) 4, atoms_first.size());
  correlationmap = PairCorrelation( atoms_first, atoms_first, 5.);
  binmap = NULL;

};


void AnalysisPairCorrelationUnitTest::tearDown()
{
  if (correlationmap != NULL)
    delete(correlationmap);
  if (binmap != NULL)
    delete(binmap);

  // note that all the atoms are cleaned by TestMolecule
  World::purgeInstance();
  logger::purgeInstance();
  errorLogger::purgeInstance();
};

void AnalysisPairCorrelationUnitTest::PairCorrelationTest()
{
  // do the pair correlation
  CPPUNIT_ASSERT( correlationmap != NULL );
  CPPUNIT_ASSERT_EQUAL( (size_t)6, correlationmap->size() );
};

void AnalysisPairCorrelationUnitTest::PairCorrelationBinNoRangeTest()
{
  BinPairMap::iterator tester;
  // put pair correlation into bins and check with no range
  binmap = BinData( correlationmap, 0.5, 0., 0. );
  CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
  //OutputCorrelation ( binmap );
  tester = binmap->begin();
  // output precision of map is 6 digits
  CPPUNIT_ASSERT( fabs(sqrt(2.)-tester->first) < 1e-5);
  CPPUNIT_ASSERT_EQUAL( 6, tester->second );
};

void AnalysisPairCorrelationUnitTest::PairCorrelationBinRangeTest()
{
  BinPairMap::iterator tester;
  // ... and check with [0., 2.] range
  binmap = BinData( correlationmap, 0.5, 0., 2. );
  CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
  //OutputCorrelation ( binmap );
  tester = binmap->begin();
  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
  tester = binmap->find(1.);
  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
  CPPUNIT_ASSERT_EQUAL( 6, tester->second );
};