/*
* 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 .
*/
/*
* SamplingGridUnitTest.cpp
*
* Created on: Jul 29, 2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
using namespace std;
#include
#include
#include
#include "SamplingGridUnitTest.hpp"
#include "CodePatterns/Assert.hpp"
#include
#include
#include
#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))
#define DOMAINVOLUME(l) (size_t)pow(l,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< DOMAINVOLUME(1)*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, 5);
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)
legal_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 isCongruent()
*/
void SamplingGridTest::isCongruent_Test()
{
const double begin[3] = { 0., 0., 0. };
const double end[3] = { 2., 2., 2. };
const double otherbegin[3] = { 0.1, 0.1, 0.1 };
const double otherend[3] = { 1., 1., 1. };
SamplingGridProperties illegal_begin_props(otherbegin, end, 5);
SamplingGridProperties illegal_end_props(begin, otherend, 5);
SamplingGridProperties illegal_level_props(begin, end, 5);
SamplingGridProperties legal_props(begin, end, 2);
// differing windows
const double begin_window[3] = { 0.5, 0.5, 0.5 };
const double end_window[3] = { 1., 1., 1. };
const double otherbegin_window[3] = { 0.45, 0.45, 0.45 };
const double otherend_window[3] = { 1.05, 1.05, 1.05 };
// check that incompatible grid are also incongruent
SamplingGrid default_grid(legal_props);
// note that we always construct a temporary SamplingGrid from given props
CPPUNIT_ASSERT( default_grid.isCompatible(illegal_begin_props) == default_grid.isCongruent(illegal_begin_props));
CPPUNIT_ASSERT( default_grid.isCompatible(illegal_end_props) == default_grid.isCongruent(illegal_end_props));
CPPUNIT_ASSERT( default_grid.isCompatible(illegal_level_props) == default_grid.isCongruent(illegal_level_props));
CPPUNIT_ASSERT( default_grid.isCompatible(legal_props) == default_grid.isCongruent(legal_props) );
default_grid.setWindowSize(begin, end);
// same window
{
SamplingGrid illegal_begin_grid(illegal_begin_props);
SamplingGrid illegal_end_grid(illegal_end_props);
SamplingGrid illegal_level_grid(illegal_level_props);
SamplingGrid legal_grid(legal_props);
illegal_begin_grid.setWindowSize(begin, end);
illegal_end_grid.setWindowSize(begin, end);
illegal_level_grid.setWindowSize(begin, end);
legal_grid.setWindowSize(begin, end);
CPPUNIT_ASSERT( !illegal_begin_grid.isCongruent(default_grid) );
CPPUNIT_ASSERT( !illegal_end_grid.isCongruent(default_grid) );
CPPUNIT_ASSERT( !illegal_level_grid.isCongruent(default_grid) );
CPPUNIT_ASSERT( legal_grid.isCongruent(default_grid) );
}
// different begin
{
SamplingGrid illegal_begin_grid(illegal_begin_props);
SamplingGrid illegal_end_grid(illegal_end_props);
SamplingGrid illegal_level_grid(illegal_level_props);
SamplingGrid legal_grid(legal_props);
illegal_begin_grid.setWindowSize(otherbegin_window, end);
illegal_end_grid.setWindowSize(otherbegin_window, end);
illegal_level_grid.setWindowSize(otherbegin_window, end);
legal_grid.setWindowSize(begin, end);
CPPUNIT_ASSERT( !illegal_begin_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( !illegal_end_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( !illegal_level_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( legal_grid.isCongruent(default_grid) );
}
// different end
{
SamplingGrid illegal_begin_grid(illegal_begin_props);
SamplingGrid illegal_end_grid(illegal_end_props);
SamplingGrid illegal_level_grid(illegal_level_props);
SamplingGrid legal_grid(legal_props);
illegal_begin_grid.setWindowSize(begin, otherend_window);
illegal_end_grid.setWindowSize(begin, otherend_window);
illegal_level_grid.setWindowSize(begin, otherend_window);
legal_grid.setWindowSize(begin, end);
CPPUNIT_ASSERT( !illegal_begin_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( !illegal_end_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( !illegal_level_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( legal_grid.isCongruent(default_grid) );
}
// different begin and end
{
SamplingGrid illegal_begin_grid(illegal_begin_props);
SamplingGrid illegal_end_grid(illegal_end_props);
SamplingGrid illegal_level_grid(illegal_level_props);
SamplingGrid legal_grid(legal_props);
illegal_begin_grid.setWindowSize(otherbegin_window, otherend_window);
illegal_end_grid.setWindowSize(otherbegin_window, otherend_window);
illegal_level_grid.setWindowSize(otherbegin_window, otherend_window);
legal_grid.setWindowSize(begin, end);
CPPUNIT_ASSERT( !illegal_begin_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( !illegal_end_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( !illegal_level_grid.isCongruent(legal_grid) );
CPPUNIT_ASSERT( legal_grid.isCongruent(default_grid) );
}
}
/** UnitTest for integral()
*/
void SamplingGridTest::integral_Test()
{
double sum = 0.;
sum = std::accumulate( grid->sampled_grid.begin(), grid->sampled_grid.end(), sum );
CPPUNIT_ASSERT_EQUAL( sum*grid->getVolume()/grid->getWindowGridPoints(), grid->integral() );
}
/** UnitTest for getVolume()
*/
void SamplingGridTest::getVolume_Test()
{
CPPUNIT_ASSERT_EQUAL( 1., grid->getVolume() );
}
/** UnitTest for getWindowSize()
*/
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 one, 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 };
double offset[3];
for (offset[0] = 0.; offset[0] <= 1.; offset[0] += .5)
for (offset[1] = 0.; offset[1] <= 1.; offset[1] += .5)
for (offset[2] = 0.; offset[2] <= 1.; offset[2] += .5) {
const double window_begin[3] = { 0.+offset[0], 0.+offset[1], 0.+offset[2]};
const double window_end[3] = { 1.+offset[0], 1.+offset[1], 1.+offset[2]};
SamplingGrid newgrid(begin, end, 2);
newgrid.setWindowSize(window_begin, window_end);
// resize values by hand to new window size. Otherwise they get zero'd.
newgrid.sampled_grid = values;
newgrid.sampled_grid.resize(NUMBEROFSAMPLES(1));
newgrid.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()
{
std::cout << "SamplingGridTest::extendWindow_asymmetric_Test()" << std::endl;
const double begin[3] = { 0., 0., 0. };
const double end[3] = { 2., 2., 2. };
double offset[3];
for (offset[0] = 0.; offset[0] <= 1.; offset[0] += .5)
for (offset[1] = 0.; offset[1] <= 1.; offset[1] += .5)
for (offset[2] = 0.; offset[2] <= 1.; offset[2] += .5) {
const double window_begin[3] = { 0.+offset[0], 0.+offset[1], 0.+offset[2]};
const double window_end[3] = { 1.+offset[0], 1.+offset[1], 1.+offset[2]};
SamplingGrid newgrid(begin, end, 2);
CPPUNIT_ASSERT_EQUAL( (size_t)0, newgrid.getWindowGridPoints() );
newgrid.setWindowSize(window_begin, window_end);
// window size is only half of domain size
const size_t max_samples = NUMBEROFSAMPLES(newgrid.level)*pow(0.5,3);
for (size_t i=0; i< max_samples; ++i)
newgrid.sampled_grid += grid_value*i;
const size_t sum_weight = (max_samples)*(max_samples-1)/2;
const double integral = newgrid.integral();
newgrid.extendWindow(begin, end);
// check that integral has remained the same
CPPUNIT_ASSERT_EQUAL( integral, newgrid.integral() );
CPPUNIT_ASSERT_EQUAL( grid_value*sum_weight/DOMAINVOLUME(2), newgrid.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 values for half-sized window
values.clear();
for (size_t i=0; i< (size_t)pow(.5*pow(2,2),3); ++i)
values += grid_value;
// check that too large a window throws
#ifndef NDEBUG
const double begin[3] = { .5, .5, .5 };
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
// create another window from (.5,.5,.5) to (1., 1., 1.)
double offset[3];
for (offset[0] = 0.; offset[0] <= .5; offset[0] += .5)
for (offset[1] = 0.; offset[1] <= .5; offset[1] += .5)
for (offset[2] = 0.; offset[2] <= .5; offset[2] += .5) {
const double window_begin[3] = { 0.+offset[0], 0.+offset[1], 0.+offset[2]};
const double window_end[3] = { .5+offset[0], .5+offset[1], .5+offset[2]};
SamplingGrid newgrid(*grid);
// now perform working operation
newgrid.addOntoWindow(window_begin, window_end, values, +1.);
// check integral to be one and one eighth times the old value
CPPUNIT_ASSERT_EQUAL( (1.+pow(.5,3))*grid_value, newgrid.integral() );
}
}
/** UnitTest for addOntoWindow() with asymmetric values
*/
void SamplingGridTest::addOntoWindow_asymmetric_Test()
{
const size_t size = grid->end[0]-grid->begin[0];
// check with asymmetric values
grid->sampled_grid.clear();
grid->sampled_grid.resize(DOMAINVOLUME(size)*NUMBEROFSAMPLES(grid->level), 0.);
for (size_t i=0;ilevel*(grid->end[0]-grid->begin[0]);++i)
grid->sampled_grid[(i*2+0)*2+0] += .5*grid_value;
for (size_t i=0;ilevel*(grid->end[1]-grid->begin[1]);++i)
grid->sampled_grid[(0*2+i)*2+0] += 1.*grid_value;
for (size_t i=0;ilevel*(grid->end[2]-grid->begin[2]);++i)
grid->sampled_grid[(0*2+0)*2+i] += 1.5*grid_value;
const double integral = grid->integral();
// now perform working operation
grid->addOntoWindow(grid->begin, grid->end, values, +1.);
// values is equal to integral of 1.
CPPUNIT_ASSERT_EQUAL( 1.+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 );
}