source: src/Jobs/Grid/unittests/SamplingGridUnitTest.cpp@ de6dfb

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

/*
 * SamplingGridUnitTest.cpp
 *
 *  Created on: Jul 29, 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 "SamplingGridUnitTest.hpp"

#include "CodePatterns/Assert.hpp"

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

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

using namespace boost::assign;

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

const double grid_value=1.;

#define NUMBEROFSAMPLES(n) (size_t)(pow(pow(2,n),3))

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


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

  // create the grid
  const double begin[3] = { 0., 0., 0. };
  const double end[3] = { 1., 1., 1. };
  for (size_t i=0; i< pow(1,3)*NUMBEROFSAMPLES(2); ++i)
    values += grid_value;
  grid = new SamplingGrid(begin, end, 2, values);
  CPPUNIT_ASSERT_EQUAL( grid_value, *(grid->sampled_grid.begin()) );
}


void SamplingGridTest::tearDown()
{
  delete grid;
}

/** UnitTest on compatible combination of props and values
 */
void SamplingGridTest::compatibleGrids_Test()
{
  // check illegal grid
  const double begin[3] = { 0., 0., 0. };
  const double end[3] = { 2., 2., 2. };
  SamplingGridProperties illegal_props(begin, end, 1);
  SamplingGridProperties legal_props(begin, end, 2);
  CPPUNIT_ASSERT( !grid->isCompatible(illegal_props) );
  CPPUNIT_ASSERT( grid->isCompatible(legal_props) );
  SamplingGrid::sampledvalues_t illegal_values;
  for (size_t i=0; i< NUMBEROFSAMPLES(1); ++i)
    illegal_values += 1.5;
  SamplingGrid::sampledvalues_t legal_values;
  for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
    illegal_values += 1.5;
#ifndef NDEBUG
  // throws because props and size of illegal_values don't match
  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(illegal_props, illegal_values), Assert::AssertionFailure );
  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(legal_props, illegal_values), Assert::AssertionFailure );
  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
  CPPUNIT_ASSERT_THROW( SamplingGrid illegal_grid(illegal_props, legal_values), Assert::AssertionFailure );
#endif
  // check that grid is still the same
  for (SamplingGrid::sampledvalues_t::const_iterator iter = grid->sampled_grid.begin();
      iter != grid->sampled_grid.end(); ++iter)
    CPPUNIT_ASSERT_EQUAL( grid_value, *iter );
}

/** UnitTest for getVolume_Test
 */
void SamplingGridTest::getVolume_Test()
{
  CPPUNIT_ASSERT_EQUAL( 1., grid->getVolume() );
}

/** UnitTest for getWindowSize_Test
 */
void SamplingGridTest::getWindowSize_Test()
{
  // check size of default grid
  CPPUNIT_ASSERT_EQUAL( (size_t)(NUMBEROFSAMPLES(grid->level)), grid->getWindowGridPoints() );

  // create another one and check its size, too
  const double begin[3] = { 0., 0., 0. };
  const double end[3] = { 1., 1., 1. };
  for (size_t level = 3; level<=6; ++level) {
    values.clear();
    for (size_t i=0; i< NUMBEROFSAMPLES(level); ++i)
      values += grid_value;
    delete grid;
    // use other pointer in case something fails
    SamplingGrid *tmpgrid = new SamplingGrid(begin, end, level, values);
    grid = tmpgrid;
    CPPUNIT_ASSERT_EQUAL( (size_t)NUMBEROFSAMPLES(level), grid->getWindowGridPoints() );
  }
}

/** UnitTest for extendWindow()
 */
void SamplingGridTest::extendWindow_Test()
{
  // we have a grid with size of two, extend to twice the size and check
  const double begin[3] = { 0., 0., 0. };
  const double size = 2.;
  const double end[3] = { size, size, size };
  grid->extendWindow(begin, end);

  // check integral
  CPPUNIT_ASSERT_EQUAL( grid_value/(NUMBEROFSAMPLES(grid->level)/NUMBEROFSAMPLES(grid->level)), grid->integral() );

  // check number of points
  CPPUNIT_ASSERT_EQUAL( (size_t)NUMBEROFSAMPLES(grid->level), grid->getWindowGridPoints() );
}

/** UnitTest for extendWindow() with asymmetric values
 */
void SamplingGridTest::extendWindow_asymmetric_Test()
{
  const double begin[3] = { 0., 0., 0. };
  const double end[3] = { 2., 2., 2. };
  grid->sampled_grid.clear();
  SamplingGrid::sampledvalues_t::iterator griditer = grid->sampled_grid.begin();
  for (size_t i=0; i< NUMBEROFSAMPLES(grid->level); ++i)
     *griditer++ += grid_value*i;
  grid->extendWindow(begin, end);

  CPPUNIT_ASSERT_EQUAL( grid_value, grid->integral() );
}

/** UnitTest for addOntoWindow()
 */
void SamplingGridTest::addOntoWindow_Test()
{
  // first window is from (0,0,0) to (1,1,1)
  CPPUNIT_ASSERT_EQUAL( 1.*grid_value, grid->integral() );

  // create another window from (.5,.5,.5) to (1., 1., 1.)
  const double begin[3] = { .5, .5, .5 };
  const double end[3] = { 1., 1., 1. };
  values.clear();
  for (size_t i=0; i< NUMBEROFSAMPLES(2)/pow(2,3); ++i) // cut in half
    values += grid_value;
  // check that too large a window throws
#ifndef NDEBUG
  const double wrongend[3] = { 1.5, 1.5, 1.5 };
  std::cout << "The following assertion is intended and does not indicate a failure of the test." << std::endl;
  CPPUNIT_ASSERT_THROW( grid->addOntoWindow(begin, wrongend, values, +1.), Assert::AssertionFailure );
#endif
  // now perform working operation
  grid->addOntoWindow(begin, end, values, +1.);

  // check integral to be one and half times the old value
  CPPUNIT_ASSERT_EQUAL( (1.+pow(.5,3))*grid_value, grid->integral() );
}

/** UnitTest for addOntoWindow() with asymmetric values
 */
void SamplingGridTest::addOntoWindow_asymmetric_Test()
{
  // check with asymmetric values
  grid->sampled_grid.clear();
  grid->sampled_grid.resize(NUMBEROFSAMPLES(2), 0.);

  for (size_t i=0;i<grid->level*(grid->end[0]-grid->begin[0]);++i)
    grid->sampled_grid[(i*2+0)*2+0] += .5*grid_value;
  for (size_t i=0;i<grid->level*(grid->end[1]-grid->begin[1]);++i)
    grid->sampled_grid[(0*2+i)*2+0] += 1.*grid_value;
  for (size_t i=0;i<grid->level*(grid->end[2]-grid->begin[2]);++i)
    grid->sampled_grid[(0*2+0)*2+i] += 1.5*grid_value;

  const double integral = grid->integral();
  const double begin[3] = { 0., 0., 0. };
  for(double size=2.; size<=5.; size += 1.) {
    const double newend[3] = {size, size, size};
    grid->extendWindow(begin, newend);
    CPPUNIT_ASSERT_EQUAL( pow(size,3)*integral, grid->integral() );
  }
}

/** UnitTest for operator+=()
 */
void SamplingGridTest::operatorPlusEqual_Test()
{
  // create other grid
  const double begin[3] = { 0., 0., 0. };
  const double end[3] = { 1., 1., 1. };
  SamplingGrid::sampledvalues_t othervalues;
  const double othergrid_value = 1.5;
  for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
    othervalues += othergrid_value;
  SamplingGrid othergrid(begin, end, 2, othervalues);
  CPPUNIT_ASSERT_EQUAL( othergrid_value, *(othergrid.sampled_grid.begin()) );

  // perform operation
  CPPUNIT_ASSERT_NO_THROW( *grid += othergrid );

  // check the contents of the grid
  const double sum = grid_value+othergrid_value;
  for (SamplingGrid::sampledvalues_t::const_iterator iter = grid->sampled_grid.begin();
      iter != grid->sampled_grid.end(); ++iter)
    CPPUNIT_ASSERT_EQUAL( sum, *iter );
}

/** UnitTest for operator-=()
 */
void SamplingGridTest::operatorMinusEqual_Test()
{
  // create other grid
  const double begin[3] = { 0., 0., 0. };
  const double end[3] = { 1., 1., 1. };
  SamplingGrid::sampledvalues_t othervalues;
  const double othergrid_value = 1.5;
  for (size_t i=0; i< NUMBEROFSAMPLES(2); ++i)
    othervalues += othergrid_value;
  SamplingGrid othergrid(begin, end, 2, othervalues);
  CPPUNIT_ASSERT_EQUAL( othergrid_value, *(othergrid.sampled_grid.begin()) );

  // perform operation
  CPPUNIT_ASSERT_NO_THROW( *grid -= othergrid );

  // check the contents of the grid
  const double difference = grid_value-othergrid_value;
  for (SamplingGrid::sampledvalues_t::const_iterator iter = grid->sampled_grid.begin();
      iter != grid->sampled_grid.end(); ++iter)
    CPPUNIT_ASSERT_EQUAL( difference, *iter );
}