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|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/KERNEL/atom.h>
#include <BALL/CONCEPT/textPersistenceManager.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/system.h>
///////////////////////////
START_TEST(Molecule)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
String filename;
using std::ofstream;
using std::ios;
Molecule* b;
CHECK(Molecule() throw())
b = new Molecule;
TEST_NOT_EQUAL(b, 0)
RESULT
CHECK(~Molecule() throw())
delete b;
RESULT
CHECK(Molecule(const Molecule& molecule, bool deep = true) throw())
Atom a1;
Molecule m("a"), m2;
m.append(a1);
m2 = Molecule(m);
TEST_EQUAL(m2.getName(), "a")
TEST_EQUAL(m2.countAtoms(), 1)
RESULT
CHECK(Molecule(const String& name) throw())
Molecule m("a");
TEST_EQUAL(m.getName(), "a")
Molecule m2("");
TEST_EQUAL(m2.getName(), "")
RESULT
CHECK([EXTRA] clear())
System s;
Molecule m("a");
Atom a1;
m.append(a1);
s.append(m);
m.clear();
TEST_EQUAL(m.getName(), "")
TEST_EQUAL(s.countAtoms(), 0)
RESULT
CHECK([EXTRA]destroy())
System s;
Molecule m("a");
Atom a1;
m.append(a1);
s.append(m);
m.destroy();
TEST_EQUAL(m.getName(), "")
TEST_EQUAL(s.countAtoms(), 0)
RESULT
CHECK(void set(const Molecule& molecule, bool deep = true) throw())
Molecule m("a"), m2;
Atom a1;
m.append(a1);
m2.set(m);
TEST_EQUAL(m2.getName(), "a")
TEST_EQUAL(m2.countAtoms(), 1)
RESULT
CHECK(Molecule& operator = (const Molecule& molecule) throw())
Molecule m("a"), m2;
Atom a1;
m.append(a1);
m2 = m;
TEST_EQUAL(m2.getName(), "a")
TEST_EQUAL(m2.countAtoms(), 1)
RESULT
CHECK(void get(Molecule& molecule, bool deep = true) const throw())
Molecule m("a"), m2;
Atom a1;
m.append(a1);
m.get(m2);
TEST_EQUAL(m2.getName(), "a")
TEST_EQUAL(m2.countAtoms(), 1)
RESULT
CHECK(void swap(Molecule& molecule) throw())
Molecule m("a");
Molecule m2("b");
Atom a1, a2, a3;
m.append(a1);
m.append(a2);
m2.append(a3);
m.swap(m2);
TEST_EQUAL(m.getName(), "b")
TEST_EQUAL(m.countAtoms(), 1)
TEST_EQUAL(m2.getName(), "a")
TEST_EQUAL(m2.countAtoms(), 2)
RESULT
CHECK(System* getSystem() throw())
System s;
Molecule m("a");
s.append(m);
m.getSystem()->setName("b");
TEST_EQUAL(s.getName(), "b")
RESULT
CHECK(const System* getSystem() const throw())
System s1("aya");
Molecule m("a");
s1.append(m);
const System s(s1);
TEST_EQUAL(m.getSystem()->getName(), "aya")
RESULT
CHECK(void prepend(Atom& atom) throw())
Molecule m;
Atom a1;
Atom a2;
m.insert(a1);
TEST_EQUAL(m.getAtom(0), &a1)
m.prepend(a2);
TEST_EQUAL(m.getAtom(0), &a2)
TEST_EQUAL(m.getAtom(1), &a1)
RESULT
CHECK(void append(Atom& atom) throw())
Molecule m;
Atom a1;
Atom a2;
m.insert(a1);
m.append(a2);
TEST_EQUAL(m.getAtom(0), &a1)
TEST_EQUAL(m.getAtom(1), &a2)
RESULT
CHECK(void insert(Atom& atom) throw())
Molecule m;
Atom a1;
Atom a2;
m.insert(a1);
m.insert(a2);
TEST_EQUAL(m.getAtom(0), &a1)
TEST_EQUAL(m.getAtom(1), &a2)
RESULT
CHECK(void insertBefore(Atom& atom, Composite& before) throw())
Molecule m;
Atom a1;
Atom a2;
Atom a3;
m.insert(a1);
m.append(a2);
m.insertBefore(a3, a2);
TEST_EQUAL(m.getAtom(0), &a1)
TEST_EQUAL(m.getAtom(1), &a3)
TEST_EQUAL(m.getAtom(2), &a2)
RESULT
CHECK(void insertAfter(Atom& atom, Composite& after) throw())
Molecule m;
Atom a1;
Atom a2;
Atom a3;
m.insert(a1);
m.append(a2);
m.insertAfter(a3, a1);
TEST_EQUAL(m.getAtom(0), &a1)
TEST_EQUAL(m.getAtom(1), &a3)
TEST_EQUAL(m.getAtom(2), &a2)
RESULT
CHECK(bool remove(Atom& atom) throw())
Molecule m("a");
Atom a1;
Atom a2;
m.append(a1);
m.append(a2);
m.remove(a1);
TEST_EQUAL(m.countAtoms(), 1)
TEST_EQUAL(m.getAtom(0), &a2)
RESULT
CHECK(void prepend(AtomContainer& atom_container) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
m.prepend(bf2);
m.prepend(bf3);
TEST_EQUAL(m.getAtomContainer(1), &bf2)
TEST_EQUAL(m.getAtomContainer(0), &bf3)
RESULT
CHECK(void append(AtomContainer& atom_container) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
m.append(bf2);
m.append(bf3);
TEST_EQUAL(m.getAtomContainer(0), &bf2)
TEST_EQUAL(m.getAtomContainer(1), &bf3)
RESULT
CHECK(void insert(AtomContainer& atom_container) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
m.insert(bf2);
m.insert(bf3);
TEST_EQUAL(m.getAtomContainer(0), &bf2)
TEST_EQUAL(m.getAtomContainer(1), &bf3)
RESULT
CHECK(void insertBefore(AtomContainer& atom_container, Composite& before) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
AtomContainer bf4;
m.append(bf2);
m.append(bf3);
m.insertBefore(bf4, bf3);
TEST_EQUAL(m.getAtomContainer(0), &bf2)
TEST_EQUAL(m.getAtomContainer(1), &bf4)
TEST_EQUAL(m.getAtomContainer(2), &bf3)
RESULT
CHECK(void insertAfter(AtomContainer& atom_container, Composite& after) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
AtomContainer bf4;
m.append(bf2);
m.append(bf3);
m.insertAfter(bf4, bf2);
TEST_EQUAL(m.getAtomContainer(0), &bf2)
TEST_EQUAL(m.getAtomContainer(1), &bf4)
TEST_EQUAL(m.getAtomContainer(2), &bf3)
RESULT
CHECK(void spliceBefore(AtomContainer& atom_container) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
AtomContainer bf4;
m.append(bf2);
bf4.append(bf3);
bf4.spliceBefore(m);
TEST_EQUAL(m.getAtomContainer(0), 0)
TEST_EQUAL(bf4.getAtomContainer(0), &bf2)
TEST_EQUAL(bf4.getAtomContainer(1), &bf3)
bf4.spliceBefore(bf4);
TEST_EQUAL(bf4.getAtomContainer(0), &bf2)
TEST_EQUAL(bf4.getAtomContainer(1), &bf3)
RESULT
CHECK(void spliceAfter(AtomContainer& atom_container) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
AtomContainer bf4;
m.append(bf2);
bf4.append(bf3);
bf4.spliceAfter(m);
TEST_EQUAL(m.getAtomContainer(0), 0)
TEST_EQUAL(bf4.getAtomContainer(1), &bf2)
TEST_EQUAL(bf4.getAtomContainer(0), &bf3)
bf4.spliceBefore(bf4);
TEST_EQUAL(bf4.getAtomContainer(1), &bf2)
TEST_EQUAL(bf4.getAtomContainer(0), &bf3)
RESULT
CHECK(void splice(AtomContainer& atom_container) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
AtomContainer bf4;
AtomContainer bf5;
AtomContainer bfx;
AtomContainer bfy;
m.append(bf2);
m.append(bfx);
m.append(bf3);
bfx.append(bfy);
bf4.append(bf5);
m.splice(bfx);
TEST_EQUAL(m.getAtomContainer(0), &bf2)
TEST_EQUAL(m.getAtomContainer(1), &bfy)
TEST_EQUAL(m.getAtomContainer(2), &bf3)
m.splice(bf4);
TEST_EQUAL(m.getAtomContainer(0), &bf5)
TEST_EQUAL(m.getAtomContainer(1), &bf2)
RESULT
CHECK(bool remove(AtomContainer& atom_container) throw())
Molecule m;
AtomContainer bf2;
AtomContainer bf3;
m.append(bf2);
m.append(bf3);
m.remove(bf2);
TEST_EQUAL(m.getAtomContainer(0), &bf3)
RESULT
CHECK([EXTRA]Molecule::isValid() const )
Molecule m("a");
Atom a1;
m.append(a1);
TEST_EQUAL(m.isValid(), true)
RESULT
CHECK(void dump(std::ostream& s = std::cout, Size depth = 0) const throw())
Molecule m("molecule1");
Atom a1, a2;
a1.setName("atom1");
a2.setName("atom2");
m.append(a1);
m.append(a2);
NEW_TMP_FILE(filename)
std::ofstream outfile(filename.c_str(), std::ios::out);
m.dump(outfile);
outfile.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(Molecule_test.txt))
RESULT
TextPersistenceManager pm;
using namespace RTTI;
pm.registerClass(getStreamName<Atom>(), Atom::createDefault);
pm.registerClass(getStreamName<Molecule>(), Molecule::createDefault);
NEW_TMP_FILE(filename)
CHECK(void persistentWrite(PersistenceManager& pm, const char* name = 0) const)
std::ofstream ofile(filename.c_str(), std::ios::out);
Atom* f2= new Atom();
f2->setName("name2");
Atom* f3= new Atom();
f3->setName("name3");
Molecule* f1 = new Molecule("name1");
f1->insert(*f2);
f1->insert(*f3);
pm.setOstream(ofile);
*f1 >> pm;
ofile.close();
delete f1;
RESULT
CHECK(void persistentRead(PersistenceManager& pm))
std::ifstream ifile(filename.c_str());
pm.setIstream(ifile);
PersistentObject* ptr = pm.readObject();
TEST_NOT_EQUAL(ptr, 0)
if (ptr != 0)
{
TEST_EQUAL(isKindOf<Molecule>(ptr), true)
Molecule* f1 = castTo<Molecule>(*ptr);
TEST_EQUAL(f1->getName(), "name1")
TEST_EQUAL(f1->countAtoms(), 2)
TEST_EQUAL(f1->getAtom(0)->getName(), "name2")
TEST_EQUAL(f1->getAtom(1)->getName(), "name3")
delete f1;
}
else
{
throw Exception::NullPointer(__FILE__, __LINE__);
}
RESULT
CHECK(bool operator == (const Molecule& molecule) const throw())
Molecule b1;
Molecule b2;
TEST_EQUAL(b1 == b2, false)
b1 = b2;
TEST_EQUAL(b1 == b1, true)
RESULT
CHECK(bool operator != (const Molecule& molecule) const throw())
Molecule b1;
Molecule b2;
TEST_EQUAL(b1 != b2, true)
b1 = b2;
TEST_EQUAL(b1 != b1, false)
RESULT
CHECK(BALL_CREATE_DEEP(Molecule))
Molecule m("molecule1");
Atom a1;
a1.setName("atom1");
m.insert(a1);
Molecule* mol = (Molecule*) m.create(false, true);
TEST_EQUAL(mol->getName(), "")
TEST_EQUAL(mol->countAtoms(), 0)
delete mol;
mol = (Molecule*) m.create(true, false);
TEST_EQUAL(mol->getName(), "molecule1")
TEST_EQUAL(mol->countAtoms(), 1)
delete mol;
RESULT
CHECK(BALL_KERNEL_DEFINE_ITERATOR_CREATORS(Fragment))
Molecule m;
Fragment f1, f2;
m.insert(f1);
m.insert(f2);
TEST_EQUAL(&*m.beginFragment(), &f1)
TEST_EQUAL(&*--m.endFragment(), &f2)
TEST_EQUAL(&*m.rbeginFragment(), &f2)
RESULT
// ==============================================================
// not to be tested:
// ==============================================================
CHECK(AtomContainer* getSuperAtomContainer() throw())
// not to be tested:
RESULT
CHECK(bool isSubAtomContainerOf(const AtomContainer& atom_container) const throw())
// not to be tested:
RESULT
CHECK(bool remove(Molecule& molecule) throw())
// not to be tested:
RESULT
CHECK(const AtomContainer* getSuperAtomContainer() const throw())
// not to be tested:
RESULT
CHECK(const Molecule* getMolecule() const throw())
// not to be tested:
RESULT
CHECK(void append(Molecule& molecule) throw())
// not to be tested:
RESULT
CHECK(void insert(Molecule& molecule) throw())
// not to be tested:
RESULT
CHECK(void insertAfter(Molecule& molecule, Composite& composite) throw())
// not to be tested:
RESULT
CHECK(void insertBefore(Molecule& molecule, Composite& composite) throw())
// not to be tested:
RESULT
CHECK(void prepend(Molecule& molecule) throw())
// not to be tested:
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
