/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2010-2012 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 .
*/
/*
* CheckAgainstAdjacencyFileUnitTest.cpp
*
* Created on: Oct 17, 2011
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CheckAgainstAdjacencyFileUnitTest.hpp"
#include
#include
#include
#include
#include
#include
#include
#include
#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"
#include "Atom/atom.hpp"
#include "Descriptors/AtomDescriptor.hpp"
#include "Element/element.hpp"
#include "Element/periodentafel.hpp"
#include "Graph/CheckAgainstAdjacencyFile.hpp"
#include "molecule.hpp"
#include "World.hpp"
#include "WorldTime.hpp"
#ifdef HAVE_TESTRUNNER
#include "UnitTestMain.hpp"
#endif /*HAVE_TESTRUNNER*/
/********************************************** Test classes **************************************/
// Registers the fixture into the 'registry'
CPPUNIT_TEST_SUITE_REGISTRATION( CheckAgainstAdjacencyFileTest );
static std::string adjacencyfile ="\
1 2\n\
2 1 3\n\
3 2 4\n\
4 3 5\n\
5 4 6\n\
6 5 7\n\
7 6 8\n\
8 7 9\n\
9 8 10\n\
10 9\n";
static std::string wrongadjacencyfile1 ="\
1 2\n\
2 1\n\
4 5\n\
5 4 6\n\
6 5 7\n\
7 6 8\n\
8 7 9\n\
9 8 10\n\
10 9\n";
static std::string wrongadjacencyfile2 ="\
1 2\n\
2 1 3\n\
3 2 4\n\
4 3 5\n\
5 4 6\n\
6 5 7\n\
7 6 8\n\
8 7 9\n\
9 8 10\n\
10 9 11\n\
11 10";
static std::string wrongadjacencyfile3 ="\
1 2\n\
2 1 3\n\
3 2 4\n\
4 3 5\n\
5 4 7\n\
6\n\
7 5 8\n\
8 7 9\n\
9 8 10\n\
10 9 11\n\
11 10";
// set up and tear down
void CheckAgainstAdjacencyFileTest::setUp()
{
// failing asserts should be thrown
ASSERT_DO(Assert::Throw);
const element *hydrogen = World::getInstance().getPeriode()->FindElement(1);
CPPUNIT_ASSERT(hydrogen != NULL);
TestMolecule = World::getInstance().createMolecule();
CPPUNIT_ASSERT(TestMolecule != NULL);
for(int i=0;isetType(hydrogen);
TestMolecule->AddAtom(_atom);
atoms.push_back(_atom);
atomIds.push_back(_atom->getId());
}
CPPUNIT_ASSERT_EQUAL( (size_t)ATOM_COUNT, atoms.size());
CPPUNIT_ASSERT_EQUAL( (size_t)ATOM_COUNT, atomIds.size());
// create linear chain
for(int i=0;iaddBond(WorldTime::getTime(), atoms[i+1]);
// create map as it should be
for(int i=0;iremoveAtomsinMolecule();
World::getInstance().destroyMolecule(TestMolecule);
// destroy World
World::purgeInstance();
// logger::purgeInstance();
// errorLogger::purgeInstance();
}
/** Unit tests for CheckAgainstAdjacencyFile::CreateExternalMap().
*
*/
void CheckAgainstAdjacencyFileTest::CreateExternalMapTest()
{
std::stringstream input;
CheckAgainstAdjacencyFile fileChecker(input);
fileChecker.CreateExternalMap(atomIds);
// check size (it's 8*2 + 2*1 = 18 keys)
CPPUNIT_ASSERT_EQUAL( (size_t)18, fileChecker.ExternalAtomBondMap.size() );
CPPUNIT_ASSERT_EQUAL( (size_t)0, fileChecker.InternalAtomBondMap.size() );
// check equality
CPPUNIT_ASSERT( comparisonMap.size() == fileChecker.ExternalAtomBondMap.size() );
// std::cout << "comparisonMap: " << comparisonMap << std::endl;
// std::cout << "fileChecker.InternalAtomBondMap: " << fileChecker.InternalAtomBondMap << std::endl;
CPPUNIT_ASSERT( comparisonMap == fileChecker.ExternalAtomBondMap );
// check non-equality: more
comparisonMap.insert( std::make_pair( (atomId_t)10, (atomId_t)8) );
CPPUNIT_ASSERT( comparisonMap != fileChecker.ExternalAtomBondMap );
comparisonMap.erase((atomId_t)10);
// check non-equality: less
comparisonMap.erase((atomId_t)9);
CPPUNIT_ASSERT( comparisonMap != fileChecker.ExternalAtomBondMap );
}
/** Unit tests for CheckAgainstAdjacencyFile::ParseInInternalMap().
*
*/
void CheckAgainstAdjacencyFileTest::ParseInInternalMapTest()
{
std::stringstream input(adjacencyfile);
CheckAgainstAdjacencyFile fileChecker(input);
std::vector noids;
fileChecker.CreateExternalMap(noids);
// check size (it's 8*2 + 2*1 = 18 keys)
CPPUNIT_ASSERT_EQUAL( (size_t)0, fileChecker.ExternalAtomBondMap.size() );
CPPUNIT_ASSERT_EQUAL( (size_t)18, fileChecker.InternalAtomBondMap.size() );
// check equality
CPPUNIT_ASSERT( comparisonMap.size() == fileChecker.InternalAtomBondMap.size() );
CPPUNIT_ASSERT( comparisonMap == fileChecker.InternalAtomBondMap );
// check non-equality: more
comparisonMap.insert( std::make_pair( (atomId_t)10, (atomId_t)8) );
CPPUNIT_ASSERT( comparisonMap != fileChecker.InternalAtomBondMap );
comparisonMap.erase((atomId_t)10);
// check non-equality: less
comparisonMap.erase((atomId_t)9);
CPPUNIT_ASSERT( comparisonMap != fileChecker.InternalAtomBondMap );
}
/** Unit tests for CheckAgainstAdjacencyFile::CompareInternalExternalMap().
*
*/
void CheckAgainstAdjacencyFileTest::CompareInternalExternalMapTest()
{
std::stringstream input(adjacencyfile);
CheckAgainstAdjacencyFile fileChecker(input);
// assert equality before parsing (empty sets should always return true)
CPPUNIT_ASSERT( fileChecker.ExternalAtomBondMap.size() != fileChecker.InternalAtomBondMap.size() );
CPPUNIT_ASSERT( fileChecker.ExternalAtomBondMap != fileChecker.InternalAtomBondMap );
CPPUNIT_ASSERT( fileChecker.CompareInternalExternalMap() );
// parse in external map
fileChecker.CreateExternalMap(atomIds);
// assert equality after parsing
CPPUNIT_ASSERT_EQUAL( fileChecker.ExternalAtomBondMap.size(), fileChecker.InternalAtomBondMap.size() );
CPPUNIT_ASSERT_EQUAL( fileChecker.ExternalAtomBondMap, fileChecker.InternalAtomBondMap );
CPPUNIT_ASSERT( fileChecker.CompareInternalExternalMap() );
}
/** Unit tests for CheckAgainstAdjacencyFile::operator()().
*
*/
void CheckAgainstAdjacencyFileTest::operatorTest()
{
{
// parse right
std::stringstream input(adjacencyfile);
CheckAgainstAdjacencyFile fileChecker(input);
CPPUNIT_ASSERT( fileChecker(atomIds) );
}
{
// parse wrong1 (more atoms in the world than in file, hence wrong)
std::stringstream input(wrongadjacencyfile1);
CheckAgainstAdjacencyFile fileChecker(input);
CPPUNIT_ASSERT( !fileChecker(atomIds) );
}
{
// remove third atom (index starts at 0) and test for equality then
std::vector validids;
std::remove_copy_if(atomIds.begin(), atomIds.end(), std::back_inserter(validids), boost::lambda::_1 == (atomId_t)2);
CPPUNIT_ASSERT_EQUAL( (size_t)ATOM_COUNT-1, validids.size() );
// parse wrong1 (more atoms in the world than in file, hence wrong)
std::stringstream input(wrongadjacencyfile1);
CheckAgainstAdjacencyFile fileChecker(input);
CPPUNIT_ASSERT( fileChecker(validids) );
}
{
// parse wrong2 (there is no atom 10, but present in file. hence true)
std::stringstream input(wrongadjacencyfile2);
CheckAgainstAdjacencyFile fileChecker(input);
CPPUNIT_ASSERT( !fileChecker(atomIds) );
}
{
// parse wrong3 (6 is not connected)
std::stringstream input(wrongadjacencyfile3);
CheckAgainstAdjacencyFile fileChecker(input);
CPPUNIT_ASSERT( !fileChecker(atomIds) );
}
}