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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/KERNEL/atomContainer.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/CONCEPT/textPersistenceManager.h>
///////////////////////////
#include <algorithm>
#include "ItemCollector.h"
START_TEST(AtomContainer)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
using namespace std;
String filename;
NEW_TMP_FILE(filename)
AtomContainer* ac;
CHECK(AtomContainer())
ac = new AtomContainer;
TEST_NOT_EQUAL(ac, 0)
RESULT
CHECK(~AtomContainer())
delete ac;
RESULT
CHECK(void setName(const String& name))
ac = new AtomContainer;
ac->setName("testname");
RESULT
CHECK(const String& getName() const)
TEST_EQUAL(ac->getName(), "testname")
delete ac;
RESULT
CHECK(AtomContainer(const AtomContainer& atom_container, bool deep = true))
AtomContainer* ac1 = new AtomContainer;
ac1->setName("testname");
Atom a;
a.setName("a");
Atom b;
b.setName("b");
ac1->insert(a);
ac1->insert(b);
AtomIterator it(ac1->beginAtom());
TEST_EQUAL(it.isValid(), true)
TEST_EQUAL(&*it, &a)
TEST_EQUAL(it == ac1->endAtom(), false)
++it;
TEST_EQUAL(&*it, &b)
TEST_EQUAL(it == ac1->endAtom(), false)
++it;
TEST_EQUAL(it == ac1->endAtom(), true)
AtomConstIterator atit(ac1->beginAtom());
for (; atit != ac1->endAtom(); ++atit)
{
TEST_EQUAL(atit.isValid(), true)
TEST_EQUAL(+atit, true)
TEST_EQUAL(atit.isEnd(), false)
}
TEST_EQUAL(atit.isValid(), false)
TEST_EQUAL(+atit, false)
TEST_EQUAL(atit.isEnd(), true)
TEST_EQUAL(ac1->countAtoms(), 2)
STATUS("cloning container with one atom")
AtomContainer* ac2 = new AtomContainer(*ac1, true);
TEST_NOT_EQUAL(ac2, 0)
if (ac2 != 0)
{
TEST_EQUAL(ac2->getName(), "testname")
TEST_EQUAL(ac2->getAtom(0)->getName(), "a")
delete ac2;
}
ac2 = new AtomContainer(*ac1, false);
TEST_NOT_EQUAL(ac2, 0)
if (ac2 != 0)
{
TEST_EQUAL(ac2->getName(), "testname")
delete ac2;
}
delete ac1;
RESULT
CHECK(AtomContainer(const String& name))
AtomContainer* ac1 = new AtomContainer("hello");
TEST_NOT_EQUAL(ac1, 0)
if (ac1 != 0)
{
TEST_EQUAL(ac1->getName(), "hello")
delete ac1;
}
RESULT
CHECK(void insert(AtomContainer& atom_container))
AtomContainer ac1;
AtomContainer ac2;
ac1.insert(ac2);
RESULT
CHECK(bool remove(AtomContainer& atom_container))
AtomContainer ac1;
AtomContainer ac2;
ac1.insert(ac2);
ac1.remove(ac2);
RESULT
CHECK(Size countAtomContainers() const)
AtomContainer ac1;
AtomContainer ac2;
TEST_EQUAL(ac1.countAtomContainers(), 0)
ac1.insert(ac2);
TEST_EQUAL(ac1.countAtomContainers(), 1)
ac1.remove(ac2);
TEST_EQUAL(ac1.countAtomContainers(), 0)
ac1.insert(ac1);
TEST_EQUAL(ac1.countAtomContainers(), 0)
ac1.insert(ac2);
TEST_EQUAL(ac1.countAtomContainers(), 1)
ac2.insert(ac1);
TEST_EQUAL(ac1.countAtomContainers(), 1)
TEST_EQUAL(ac2.countAtomContainers(), 0)
ac1.remove(ac2);
TEST_EQUAL(ac1.countAtomContainers(), 0)
TEST_EQUAL(ac2.countAtomContainers(), 0)
ac2.remove(ac1);
TEST_EQUAL(ac1.countAtomContainers(), 0)
TEST_EQUAL(ac2.countAtomContainers(), 0)
RESULT
CHECK(AtomContainer* getAtomContainer(Position position))
AtomContainer ac1("ac1");
AtomContainer ac2("ac2");
AtomContainer* ac3;
ac3 = ac1.getAtomContainer(0);
TEST_EQUAL(ac3, 0)
ac1.insert(ac2);
ac3 = ac1.getAtomContainer(0);
TEST_NOT_EQUAL(ac3, 0)
if (ac3 != 0)
{
TEST_EQUAL(ac3->getName(), "ac2")
}
ac3 = ac1.getAtomContainer(1);
TEST_EQUAL(ac3, 0)
RESULT
CHECK(const AtomContainer* getAtomContainer(Position position) const)
AtomContainer ac1("ac1");
AtomContainer ac2("ac2");
const AtomContainer* ac3;
ac3 = ac1.getAtomContainer(0);
TEST_EQUAL(ac3, 0)
ac1.insert(ac2);
ac3 = ac1.getAtomContainer(0);
TEST_NOT_EQUAL(ac3, 0)
if (ac3 != 0)
{
TEST_EQUAL(ac3->getName(), "ac2")
}
ac3 = ac1.getAtomContainer(1);
TEST_EQUAL(ac3, 0)
RESULT
CHECK(void clear())
AtomContainer ac1("ac1");
AtomContainer ac2("ac2");
AtomContainer ac3("ac2");
ac1.insert(ac2);
ac2.insert(ac3);
ac2.clear();
TEST_EQUAL(ac1.getName(), "ac1")
TEST_EQUAL(ac2.getName(), "")
TEST_EQUAL(ac3.getName(), "")
TEST_EQUAL(ac1.countAtomContainers(), 1)
TEST_EQUAL(ac2.countAtomContainers(), 0)
RESULT
CHECK(void destroy())
AtomContainer ac1("ac1");
AtomContainer ac2("ac2");
AtomContainer ac3("ac2");
ac1.insert(ac2);
ac2.insert(ac3);
ac2.destroy();
TEST_EQUAL(ac1.getName(), "ac1")
TEST_EQUAL(ac2.getName(), "")
TEST_EQUAL(ac3.getName(), "")
TEST_EQUAL(ac1.countAtomContainers(), 0)
TEST_EQUAL(ac2.countAtomContainers(), 0)
RESULT
CHECK([EXTRA] void* clone(bool deep = true))
AtomContainer* ac1 = new AtomContainer;
Composite* composite = (Composite*)ac1;
ac1->setName("hello");
Atom a1, a2, a3, a4;
a1.createBond(a2);
a1.createBond(a3);
a1.createBond(a4);
ac1->insert(a1);
ac1->insert(a2);
ac1->insert(a3);
ac1->insert(a4);
TEST_EQUAL(ac1->countBonds(), 3)
TEST_EQUAL(ac1->countAtoms(), 4)
AtomContainer* ac2 = (AtomContainer*)composite->create(true);
TEST_NOT_EQUAL(ac2, 0)
if (ac2 != 0)
{
TEST_EQUAL(ac2->getName(), "hello")
TEST_EQUAL(ac2->countBonds(), 3)
TEST_EQUAL(ac2->countAtoms(), 4)
delete ac2;
}
ac2 = (AtomContainer*)composite->create(false);
TEST_NOT_EQUAL(ac2, 0)
if (ac2 != 0)
{
TEST_EQUAL(ac2->getName(), "hello")
TEST_EQUAL(ac2->countBonds(), 0)
TEST_EQUAL(ac2->countAtoms(), 0)
delete ac2;
}
delete ac1;
RESULT
TextPersistenceManager pm;
using namespace RTTI;
pm.registerClass(getStreamName<AtomContainer>(), AtomContainer::createDefault);
NEW_TMP_FILE(filename)
CHECK(void persistentWrite(PersistenceManager& pm, const char* name = 0) const)
std::ofstream ofile(filename.c_str(), std::ios::out);
AtomContainer* f1 = new AtomContainer("name1");
AtomContainer* f2 = new AtomContainer("name2");
AtomContainer* f3 = new AtomContainer("name3");
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<AtomContainer>(ptr), true)
AtomContainer* f1 = castTo<AtomContainer>(*ptr);
TEST_EQUAL(f1->getName(), "name1")
TEST_EQUAL(f1->countAtomContainers(), 2)
TEST_EQUAL(f1->getAtomContainer(0)->getName(), "name2")
TEST_EQUAL(f1->getAtomContainer(1)->getName(), "name3")
delete f1;
}
else
{
throw Exception::NullPointer(__FILE__, __LINE__);
}
RESULT
CHECK(void set(const AtomContainer& atom_container, bool deep = true))
AtomContainer ac1("name1");
AtomContainer ac2;
ac1.insert(ac2);
AtomContainer ac3;
ac3.set(ac1, false);
TEST_EQUAL(ac3.getName(), "name1");
TEST_EQUAL(ac3.countAtomContainers(), 0);
ac1.setName("name2");
ac3.set(ac1, true);
TEST_EQUAL(ac3.getName(), "name2");
TEST_EQUAL(ac3.countAtomContainers(), 1);
RESULT
CHECK(AtomContainer& operator = (const AtomContainer& atom_container))
AtomContainer ac1("name1");
Atom a;
ac1.insert(a);
AtomContainer ac2;
ac2 = ac1;
TEST_EQUAL(ac2.getName(), "name1");
TEST_EQUAL(ac2.countAtoms(), 1);
RESULT
CHECK(void get(AtomContainer& atom_container, bool deep = true) const)
AtomContainer ac1("name1");
AtomContainer ac2;
ac1.insert(ac2);
AtomContainer ac3;
ac1.get(ac3, false);
TEST_EQUAL(ac3.getName(), "name1");
TEST_EQUAL(ac3.countAtomContainers(), 0);
ac1.setName("name2");
ac1.get(ac3, true);
TEST_EQUAL(ac3.getName(), "name2");
TEST_EQUAL(ac3.countAtomContainers(), 1);
RESULT
CHECK(void swap(AtomContainer& atom_container))
AtomContainer ac1("ac1");
AtomContainer ac2("ac2");
AtomContainer ac3("ac3");
AtomContainer ac4("ac4");
ac1.insert(ac2);
ac3.insert(ac4);
TEST_EQUAL(ac1.getName(), "ac1")
TEST_EQUAL(ac1.getAtomContainer(0), &ac2)
TEST_EQUAL(ac3.getName(), "ac3")
TEST_EQUAL(ac3.getAtomContainer(0), &ac4)
ac1.swap(ac3);
TEST_EQUAL(ac1.getName(), "ac3")
TEST_EQUAL(ac1.getAtomContainer(0), &ac4)
TEST_EQUAL(ac3.getName(), "ac1")
TEST_EQUAL(ac3.getAtomContainer(0), &ac2)
ac1.swap(ac3);
TEST_EQUAL(ac1.getName(), "ac1")
TEST_EQUAL(ac1.getAtomContainer(0), &ac2)
TEST_EQUAL(ac3.getName(), "ac3")
TEST_EQUAL(ac3.getAtomContainer(0), &ac4)
RESULT
CHECK(AtomContainer* getSuperAtomContainer())
AtomContainer ac1("ac1");
AtomContainer* ptr = ac1.getSuperAtomContainer();
TEST_EQUAL(ptr, 0)
AtomContainer ac2;
AtomContainer ac3;
ac2.insert(ac3);
ac1.insert(ac2);
ptr = ac3.getSuperAtomContainer();
TEST_EQUAL(ptr, &ac2)
ptr = ac2.getSuperAtomContainer();
TEST_EQUAL(ptr, &ac1)
RESULT
CHECK(const AtomContainer* getSuperAtomContainer() const)
AtomContainer ac1("ac1");
const AtomContainer* ptr = ac1.getSuperAtomContainer();
TEST_EQUAL(ptr, 0)
AtomContainer ac2;
AtomContainer ac3;
ac2.insert(ac3);
ac1.insert(ac2);
ptr = ac3.getSuperAtomContainer();
TEST_EQUAL(ptr, &ac2)
ptr = ac2.getSuperAtomContainer();
TEST_EQUAL(ptr, &ac1)
RESULT
CHECK(void insert(Atom& atom))
AtomContainer ac1;
Atom a;
ac1.insert(a);
RESULT
CHECK(bool remove(Atom& atom))
AtomContainer ac1;
Atom a;
ac1.insert(a);
ac1.remove(a);
RESULT
CHECK(Atom* getAtom(Position position))
AtomContainer ac1;
Atom a;
Atom* ptr = ac1.getAtom(0);
TEST_EQUAL(ptr, 0)
ac1.insert(a);
ptr = ac1.getAtom(0);
TEST_EQUAL(ptr, &a)
ac1.remove(a);
ptr = ac1.getAtom(0);
TEST_EQUAL(ptr, 0)
ptr = ac1.getAtom(25);
TEST_EQUAL(ptr, 0)
RESULT
CHECK(const Atom* getAtom(Position position) const)
AtomContainer ac1;
Atom a;
TEST_EQUAL(ac1.getAtom(0), 0)
ac1.insert(a);
TEST_EQUAL(ac1.getAtom(0), &a)
ac1.remove(a);
TEST_EQUAL(ac1.getAtom(0), 0)
TEST_EQUAL(ac1.getAtom(24), 0)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
