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valencetest.cpp
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valencetest.cpp
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/***************************************************************************
* Copyright (C) 2009 Tim Vandermeersch *
* *
* This program 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. *
* *
* This program 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 this program; if not, write to the *
* Free Software Foundation, Inc., *
* 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. *
***************************************************************************/
#include <QObject>
#include <QtTest>
#include <molsketch/element.h>
#include <molsketch/molecule.h>
#include <molsketch/atom.h>
using namespace Molsketch;
class ValenceTest : public QObject
{
Q_OBJECT
private slots:
/**
* Called before the first test function is executed.
*/
void initTestCase();
/**
* Called after the last test function is executed.
*/
void cleanupTestCase();
/**
* Called before each test function is executed.
*/
void init();
/**
* Called after every test function.
*/
void cleanup();
void elementGroups();
void expectedValences();
void valenceElectrons();
void implicitHydrogensAndCharge();
};
void ValenceTest::initTestCase()
{
}
void ValenceTest::cleanupTestCase()
{
}
void ValenceTest::init()
{
}
void ValenceTest::cleanup()
{
}
void ValenceTest::expectedValences()
{
QCOMPARE( expectedValence(Element::H), 1 );
QCOMPARE( expectedValence(Element::K), 1 );
QCOMPARE( expectedValence(Element::Mg), 2 );
QCOMPARE( expectedValence(Element::Ca), 2 );
QCOMPARE( expectedValence(Element::B), 3 );
QCOMPARE( expectedValence(Element::Al), 3 );
QCOMPARE( expectedValence(Element::C), 4 );
QCOMPARE( expectedValence(Element::Si), 4 );
QCOMPARE( expectedValence(Element::N), 3 );
QCOMPARE( expectedValence(Element::P), 3 );
QCOMPARE( expectedValence(Element::O), 2 );
QCOMPARE( expectedValence(Element::S), 2 );
QCOMPARE( expectedValence(Element::F), 1 );
QCOMPARE( expectedValence(Element::Cl), 1 );
QCOMPARE( expectedValence(Element::He), 0 );
QCOMPARE( expectedValence(Element::Ne), 0 );
}
void ValenceTest::elementGroups()
{
QCOMPARE( elementGroup(Element::H), 1 );
QCOMPARE( elementGroup(Element::Li), 1 );
QCOMPARE( elementGroup(Element::Na), 1 );
QCOMPARE( elementGroup(Element::K), 1 );
QCOMPARE( elementGroup(Element::Rb), 1 );
QCOMPARE( elementGroup(Element::Cs), 1 );
QCOMPARE( elementGroup(Element::Fr), 1 );
QCOMPARE( elementGroup(Element::Be), 2 );
QCOMPARE( elementGroup(Element::Mg), 2 );
QCOMPARE( elementGroup(Element::Ca), 2 );
QCOMPARE( elementGroup(Element::Sr), 2 );
QCOMPARE( elementGroup(Element::Ba), 2 );
QCOMPARE( elementGroup(Element::Ra), 2 );
QCOMPARE( elementGroup(Element::B), 13 );
QCOMPARE( elementGroup(Element::Al), 13 );
QCOMPARE( elementGroup(Element::Ga), 13 );
QCOMPARE( elementGroup(Element::In), 13 );
QCOMPARE( elementGroup(Element::Tl), 13 );
QCOMPARE( elementGroup(Element::Uut), 13 );
QCOMPARE( elementGroup(Element::C), 14 );
QCOMPARE( elementGroup(Element::Si), 14 );
QCOMPARE( elementGroup(Element::Ge), 14 );
QCOMPARE( elementGroup(Element::Sn), 14 );
QCOMPARE( elementGroup(Element::Pb), 14 );
QCOMPARE( elementGroup(Element::N), 15 );
QCOMPARE( elementGroup(Element::P), 15 );
QCOMPARE( elementGroup(Element::As), 15 );
QCOMPARE( elementGroup(Element::Sb), 15 );
QCOMPARE( elementGroup(Element::Bi), 15 );
QCOMPARE( elementGroup(Element::O), 16 );
QCOMPARE( elementGroup(Element::S), 16 );
QCOMPARE( elementGroup(Element::Se), 16 );
QCOMPARE( elementGroup(Element::Te), 16 );
QCOMPARE( elementGroup(Element::Po), 16 );
QCOMPARE( elementGroup(Element::F), 17 );
QCOMPARE( elementGroup(Element::Cl), 17 );
QCOMPARE( elementGroup(Element::Br), 17 );
QCOMPARE( elementGroup(Element::I), 17 );
QCOMPARE( elementGroup(Element::At), 17 );
QCOMPARE( elementGroup(Element::He), 18 );
QCOMPARE( elementGroup(Element::Ne), 18 );
QCOMPARE( elementGroup(Element::Ar), 18 );
QCOMPARE( elementGroup(Element::Kr), 18 );
QCOMPARE( elementGroup(Element::Xe), 18 );
QCOMPARE( elementGroup(Element::Rn), 18 );
}
void ValenceTest::valenceElectrons()
{
QCOMPARE( numValenceElectrons(Element::H), 1 );
QCOMPARE( numValenceElectrons(Element::K), 1 );
QCOMPARE( numValenceElectrons(Element::Mg), 2 );
QCOMPARE( numValenceElectrons(Element::Ca), 2 );
QCOMPARE( numValenceElectrons(Element::B), 3 );
QCOMPARE( numValenceElectrons(Element::Al), 3 );
QCOMPARE( numValenceElectrons(Element::C), 4 );
QCOMPARE( numValenceElectrons(Element::Si), 4 );
QCOMPARE( numValenceElectrons(Element::N), 5 );
QCOMPARE( numValenceElectrons(Element::P), 5 );
QCOMPARE( numValenceElectrons(Element::O), 6 );
QCOMPARE( numValenceElectrons(Element::S), 6 );
QCOMPARE( numValenceElectrons(Element::F), 7 );
QCOMPARE( numValenceElectrons(Element::Cl), 7 );
QCOMPARE( numValenceElectrons(Element::He), 2 );
QCOMPARE( numValenceElectrons(Element::Ne), 8 );
}
void ValenceTest::implicitHydrogensAndCharge()
{
Molecule *mol = new Molecule;
Atom *atom = new Atom(QPointF(0.0, 0.0), "R", true);
mol->addAtom(atom);
// group 1
atom->setElement("H");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 1 );
atom->setElement("Na");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 1 );
atom->setElement("K");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 1 );
atom->setElement("Rb");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 1 );
// group 2
atom->setElement("Be");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 2 );
atom->setElement("Mg");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 2 );
atom->setElement("Ca");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 2 );
atom->setElement("Sr");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 2 );
// group 3-12
/*
atom->setElement("Sc");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("Fe");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("Pd");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 0 );
*/
// group 13
atom->setElement("B");
QCOMPARE( atom->numImplicitHydrogens(), 3 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("Al");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 3 );
atom->setElement("Ga");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 3 );
// group 14
atom->setElement("C");
QCOMPARE( atom->numImplicitHydrogens(), 4 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("Si");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 4 );
atom->setElement("Ge");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 4 );
// group 15
atom->setElement("N");
QCOMPARE( atom->numImplicitHydrogens(), 3 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("P");
QCOMPARE( atom->numImplicitHydrogens(), 3 );
QCOMPARE( atom->charge(), 0 );
// group 16
atom->setElement("O");
QCOMPARE( atom->numImplicitHydrogens(), 2 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("S");
QCOMPARE( atom->numImplicitHydrogens(), 2 );
QCOMPARE( atom->charge(), 0 );
// group 17
atom->setElement("F");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), -1 );
atom->setElement("Br");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), -1 );
// group 18
atom->setElement("He");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("Ne");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("Ar");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 0 );
atom->setElement("Xe");
QCOMPARE( atom->numImplicitHydrogens(), 0 );
QCOMPARE( atom->charge(), 0 );
}
QTEST_MAIN(ValenceTest)
#include "moc_valencetest.cxx"