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|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/COMMON/exception.h>
#include <BALL/CONCEPT/textPersistenceManager.h>
#include <BALL/KERNEL/fragment.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/system.h>
///////////////////////////
START_TEST(Bond)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
String filename;
using std::ofstream;
using std::ios;
using namespace RTTI;
Bond* b;
CHECK(Bond() throw())
b = new Bond;
TEST_NOT_EQUAL(b, 0)
RESULT
CHECK(~Bond() throw())
delete b;
RESULT
CHECK(Bond(const Bond& bond, bool deep = true) throw())
Atom a1;
Atom a2;
Bond b1, b2;
b1.setFirstAtom(&a1);
TEST_EQUAL(b1.getFirstAtom(), &a1);
b1.setFirstAtom(&a2);
TEST_EQUAL(b1.getFirstAtom(), &a2);
RESULT
CHECK(Bond(const String& name, Atom& first, Atom& second, Order order = BALL_BOND_DEFAULT_ORDER, Type type = BALL_BOND_DEFAULT_TYPE))
Atom a1;
Atom a2;
Bond b1("name", a1, a2, 1, 2);
TEST_EQUAL(b1.getName(), "name")
TEST_EQUAL(b1.getFirstAtom(), &a1)
TEST_EQUAL(b1.getSecondAtom(), &a2)
TEST_EQUAL(b1.getOrder(), 1)
TEST_EQUAL(b1.getType(), 2)
RESULT
CHECK(static Bond* createBond(Bond& bond, Atom& first, Atom& second))
Atom a1;
Atom a2;
Atom a3;
Bond b1;
Bond b2;
TEST_NOT_EQUAL(b1.createBond(b1, a2, a1), 0)
TEST_EQUAL(a2.countBonds(), 1);
TEST_EQUAL(b1.getFirstAtom(), &a1);
TEST_EQUAL(b1.getSecondAtom(), &a2);
TEST_NOT_EQUAL(b1.createBond(b1, a1, a2), 0);
TEST_EQUAL(a1.countBonds(), 1);
TEST_EQUAL(a2.countBonds(), 1);
TEST_EQUAL(b1.getFirstAtom(), &a1);
TEST_EQUAL(b1.getSecondAtom(), &a2);
TEST_EQUAL(b2.createBond(b2, a1, a2), &b1);
TEST_EQUAL(a1.countBonds(), 1);
TEST_EQUAL(a2.countBonds(), 1);
TEST_NOT_EQUAL(b2.createBond(b2, a1, a3), 0);
TEST_EQUAL(a1.countBonds(), 2);
TEST_EQUAL(a3.countBonds(), 1);
Bond bonds[Atom::MAX_NUMBER_OF_BONDS + 10];
Atom atoms[Atom::MAX_NUMBER_OF_BONDS + 11];
for (Position i = 1; i < (Atom::MAX_NUMBER_OF_BONDS + 10); ++i)
{
STATUS("# bonds: " << i)
if (i <= Atom::MAX_NUMBER_OF_BONDS)
{
TEST_EQUAL(bonds[i].createBond(bonds[i], atoms[0], atoms[i + 1]), &(bonds[i]));
TEST_EQUAL(atoms[0].countBonds(), i);
}
else
{
TEST_EXCEPTION(Exception::TooManyBonds, bonds[i].createBond(bonds[i], atoms[0], atoms[i + 1]))
TEST_EQUAL(atoms[0].countBonds(), Atom::MAX_NUMBER_OF_BONDS);
}
}
TEST_EQUAL(bonds[0].isAutoDeletable(), false)
TEST_EQUAL(bonds[1].isAutoDeletable(), false)
atoms[0].destroyBonds();
RESULT
CHECK(void clear() throw())
Atom a1;
Atom a2;
Bond b1("bond", a1, a2);
b1.clear();
TEST_EQUAL(a1.countBonds(), 0)
TEST_EQUAL(a2.countBonds(), 0)
TEST_EQUAL(b1.getFirstAtom(), 0)
TEST_EQUAL(b1.getSecondAtom(), 0)
TEST_EQUAL(b1.getName(), "")
TEST_EQUAL(b1.getOrder(), Bond::ORDER__UNKNOWN)
TEST_EQUAL(b1.getType(), Bond::TYPE__UNKNOWN)
RESULT
CHECK(void destroy() throw())
Atom a1;
Atom a2;
Bond b1("bond", a1, a2);
b1.destroy();
TEST_EQUAL(a1.countBonds(), 0)
TEST_EQUAL(a2.countBonds(), 0)
RESULT
CHECK(Bond& operator = (const Bond& bond) throw())
Atom a1;
Atom a2;
Bond b1("bond", a1, a2), b2;
b1.setType(1);
b1.setOrder(1);
b1.setName("abc");
b2 = b1;
TEST_EQUAL(b1.getFirstAtom(), b2.getFirstAtom())
TEST_EQUAL(b1.getSecondAtom(), b2.getSecondAtom())
TEST_EQUAL(b1.getName(), b2.getName())
TEST_EQUAL(b1.getOrder(), b2.getOrder())
TEST_EQUAL(b1.getType(), b2.getType())
// for safety...
a1.destroyBonds();
a2.destroyBonds();
b1.setFirstAtom(0);
b1.setSecondAtom(0);
b2.setFirstAtom(0);
b2.setSecondAtom(0);
RESULT
CHECK(void swap(Bond& bond) throw())
Atom a1, a2;
Atom a3, a4;
Bond b1("bond1", a1, a2), b2;
Bond b3("bond2", a3, a4), b4;
b1.setType(1);
b1.setOrder(1);
b1.setName("a");
b3.setType(0);
b3.setOrder(0);
b3.setName("b");
b2 = b1;
b4 = b3;
b4.swap(b1);
TEST_EQUAL(b1.getFirstAtom(), b3.getFirstAtom())
TEST_EQUAL(b1.getSecondAtom(), b3.getSecondAtom())
TEST_EQUAL(b1.getName(), b3.getName())
TEST_EQUAL(b1.getOrder(), b3.getOrder())
TEST_EQUAL(b1.getType(), b3.getType())
TEST_EQUAL(b2.getFirstAtom(), b4.getFirstAtom())
TEST_EQUAL(b2.getSecondAtom(), b4.getSecondAtom())
TEST_EQUAL(b2.getName(), b4.getName())
TEST_EQUAL(b2.getOrder(), b4.getOrder())
TEST_EQUAL(b2.getType(), b4.getType())
// for safety...
a1.destroyBonds();
a2.destroyBonds();
a3.destroyBonds();
a4.destroyBonds();
b1.setFirstAtom(0);
b1.setSecondAtom(0);
b2.setFirstAtom(0);
b2.setSecondAtom(0);
b3.setFirstAtom(0);
b3.setSecondAtom(0);
b4.setFirstAtom(0);
b4.setSecondAtom(0);
RESULT
CHECK(void setFirstAtom(Atom* atom) throw())
Atom a1;
Bond b1;
b1.setFirstAtom(&a1);
RESULT
CHECK(const Atom* getFirstAtom() const throw())
Atom a1;
Atom a2;
Bond b1;
b1.setFirstAtom(&a1);
TEST_EQUAL(b1.getFirstAtom(), &a1);
b1.setFirstAtom(&a2);
TEST_EQUAL(b1.getFirstAtom(), &a2);
RESULT
CHECK(void setSecondAtom(Atom* atom) throw())
Atom a1;
Bond b1;
b1.setSecondAtom(&a1);
RESULT
CHECK(const Atom* getSecondAtom() const throw())
Atom a1;
Atom a2;
Bond b1;
b1.setSecondAtom(&a1);
TEST_EQUAL(b1.getSecondAtom(), &a1);
b1.setSecondAtom(&a2);
TEST_EQUAL(b1.getSecondAtom(), &a2);
RESULT
CHECK(void setName(const String& name) throw())
Bond b1;
b1.setName("abc");
b1.setName("");
RESULT
CHECK(const String& getName() const throw())
Bond b1;
b1.setName("abc");
TEST_EQUAL(b1.getName(), "abc")
b1.setName("");
TEST_EQUAL(b1.getName(), "")
RESULT
CHECK(void setOrder(Order bond_order) throw())
Bond b1;
b1.setOrder(0);
b1.setOrder(1);
RESULT
CHECK(Order getOrder() const throw())
Bond b1;
b1.setOrder(1);
TEST_EQUAL(b1.getOrder(), 1)
b1.setOrder(0);
TEST_EQUAL(b1.getOrder(), 0)
RESULT
CHECK(void setType(Type bond_type) throw())
Bond b1;
b1.setType(0);
b1.setType(1);
RESULT
CHECK(Type getType() const throw())
Bond b1;
b1.setType(1);
TEST_EQUAL(b1.getType(), 1)
b1.setType(0);
TEST_EQUAL(b1.getType(), 0)
RESULT
CHECK(float getLength() const)
Atom a1;
Atom a2;
a1.setPosition(Vector3(1.0, 1.0, 1.0));
a2.setPosition(Vector3(2.0, 2.0, 2.0));
Bond b1("bond", a1, a2);
TEST_REAL_EQUAL(b1.getLength(), ::sqrt(3.0))
Bond b2;
TEST_EXCEPTION(Bond::NotBound, b2.getLength())
b2.setFirstAtom(&a1);
TEST_EXCEPTION(Bond::NotBound, b2.getLength())
b2.setSecondAtom(&a2);
TEST_REAL_EQUAL(b2.getLength(), ::sqrt(3.0))
RESULT
CHECK(const Atom* getBoundAtom(const Atom& atom) const throw())
Atom a1, a2;
a2.setCharge(0.1);
Bond b1("bond", a1, a2);
const Atom* a3 = b1.getBoundAtom(a1);
TEST_REAL_EQUAL(a3->getCharge(), 0.1)
RESULT
CHECK(bool isBondOf(const Atom& atom) const throw())
Atom a1, a2, a3;
Bond b1("bond", a1, a2);
TEST_EQUAL(b1.isBondOf(a1), true)
TEST_EQUAL(b1.isBondOf(a2), true)
TEST_EQUAL(b1.isBondOf(a3), false)
RESULT
CHECK(bool isBound() const throw())
Atom a1, a2, a3;
Bond b1("bond", a1, a2);
TEST_EQUAL(b1.isBound(), true)
TEST_EQUAL(b1.isBondOf(a3), false)
RESULT
CHECK(bool isInterBond() const throw())
Fragment f("F1");
Atom a1, a2, a3, a4;
f.append(a1);
f.append(a2);
Bond b1("bond1", a1, a2);
TEST_EQUAL(b1.isInterBond(), false)
Bond b2("bond2", a3, a4);
TEST_EQUAL(b2.isInterBond(), false)
Bond b3("bond3", a1, a3);
TEST_EQUAL(b3.isInterBond(), true)
Molecule m("m1");
System s("S1");
Atom a5, a6, a7, a8;
m.append(a5);
m.append(a6);
Bond b4("bond2", a5, a6);
TEST_EQUAL(b4.isInterBond(), false)
RESULT
CHECK(bool isInterBondOf(const AtomContainer& atom_container) const throw())
Fragment f("F1");
Fragment f2("F2");
Atom a1, a2, a3, a4;
f.append(a1);
f.append(a2);
f2.append(a3);
f2.append(a4);
Bond b1("bond1", a1, a2);
TEST_EQUAL(b1.isInterBondOf(f), false)
Bond b2("bond2", a3, a4);
TEST_EQUAL(b2.isInterBondOf(f), false)
Bond b3("bond3", a1, a3);
TEST_EQUAL(b3.isInterBondOf(f), true)
RESULT
CHECK(bool isIntraBond() const throw())
Fragment f("F1");
Atom a1, a2, a3, a4;
f.append(a1);
f.append(a2);
Bond b1("bond1", a1, a2);
TEST_EQUAL(b1.isIntraBond(), true)
Bond b2("bond2", a3, a4);
TEST_EQUAL(b2.isIntraBond(), false)
Bond b3("bond3", a1, a3);
TEST_EQUAL(b3.isIntraBond(), false)
RESULT
CHECK(bool isIntraBondOf(const AtomContainer& atom_container) const throw())
Fragment f("F1");
Fragment f2("F2");
Atom a1, a2, a3, a4;
f.append(a1);
f.append(a2);
f2.append(a3);
f2.append(a4);
Bond b1("bond1", a1, a2);
TEST_EQUAL(b1.isIntraBondOf(f), true)
Bond b2("bond2", a3, a4);
TEST_EQUAL(b2.isIntraBondOf(f), false)
Bond b3("bond3", a1, a3);
TEST_EQUAL(b3.isIntraBondOf(f), false)
RESULT
CHECK(bool isValid() const throw())
Atom a1, a2;
Bond b1("bond", a1, a2);
TEST_EQUAL(b1.isValid(), true)
RESULT
CHECK(void dump(std::ostream& s = std::cout, Size depth = 0) const throw())
Atom a1;
Atom a2;
a1.setName("a1");
a2.setName("a2");
Bond b1("bond", a1, a2);
b1.setType(1);
b1.setOrder(1);
String filename;
NEW_TMP_FILE(filename)
std::ofstream outfile(filename.c_str(), std::ios::out);
b1.dump(outfile);
outfile.close();
TEST_FILE_REGEXP(filename.c_str(), BALL_TEST_DATA_PATH(Bond_test.txt))
RESULT
CHECK(void finalize())
Atom a1;
Atom a2;
Atom a3;
Bond b1("bond", a2, a1);
TEST_EQUAL(b1.getFirstAtom(), &a1);
TEST_EQUAL(b1.getSecondAtom(), &a2);
b1.setFirstAtom(&a3);
TEST_EQUAL(b1.getFirstAtom(), &a3);
b1.finalize();
TEST_EQUAL(b1.getFirstAtom(), &a2);
TEST_EQUAL(b1.getSecondAtom(), &a3);
TEST_EQUAL(a1.countBonds(), 1);
TEST_EQUAL(a2.countBonds(), 1);
a1.destroyBonds();
a2.destroyBonds();
a3.destroyBonds();
b1.setFirstAtom(0);
b1.setSecondAtom(0);
RESULT
TextPersistenceManager pm;
using namespace RTTI;
pm.registerClass(getStreamName<Bond>(), Bond::createDefault);
pm.registerClass(getStreamName<Atom>(), Atom::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 a1;
a1.setName("a1");
Atom a2;
a2.setName("a2");
Bond f1("name1", a1, a2);
pm.setOstream(ofile);
f1 >> pm;
ofile.close();
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<Bond>(ptr), true)
Bond* f1 = castTo<Bond>(*ptr);
if (f1->getFirstAtom()->getName() == "a1")
{
TEST_EQUAL(f1->getFirstAtom()->getName(), "a1")
TEST_EQUAL(f1->getSecondAtom()->getName(), "a2")
}
else
{
TEST_EQUAL(f1->getFirstAtom()->getName(), "a2")
TEST_EQUAL(f1->getSecondAtom()->getName(), "a1")
}
TEST_EQUAL(f1->getName(), "name1")
const Atom* a1 = f1->getFirstAtom();
const Atom* a2 = f1->getSecondAtom();
const_cast<Atom*>(a1)->destroyBonds();
delete a1;
delete a2;
// delete f1;
ptr = 0;
f1 = 0;
}
RESULT
CHECK(bool operator == (const Bond& bond) const throw())
Atom a1, a2, a3;
Bond b1("test", a1, a2);
Bond b2("test", a1, a2);
TEST_EQUAL(b1 == b2, false)
TEST_EQUAL(b1 == b1, true)
RESULT
CHECK(bool operator != (const Bond& bond) const throw())
Atom a1, a2, a3;
Bond b1("test", a1, a2);
Bond b2("test", a1, a2);
TEST_EQUAL(b1 != b2, true)
TEST_EQUAL(b1 != b1, false)
RESULT
CHECK(Atom* getPartner(const Atom& atom) const throw())
Atom a1, a2, a3;
Bond b1("test", a1, a2);
TEST_EQUAL(b1.getPartner(a1), &a2)
TEST_EQUAL(b1.getPartner(a2), &a1)
TEST_EQUAL(b1.getPartner(a3), 0)
RESULT
CHECK(BALL_CREATE_DEEP(Bond))
Atom a1, a2, a3;
Bond b1("test", a1, a2);
Bond* b_ptr = (Bond*)b1.create(false, true);
Bond b2 = *b_ptr;
Bond empty;
TEST_EQUAL(b2.getName(), "")
TEST_EQUAL(b2.getFirstAtom(), 0)
TEST_EQUAL(b2.getSecondAtom(), 0)
delete b_ptr;
b_ptr = (Bond*) b1.create();
b2 = *b_ptr;
TEST_EQUAL(b2.getName(), "test")
TEST_EQUAL(b2.getFirstAtom(), &a1)
TEST_EQUAL(b2.getSecondAtom(), &a2)
delete b_ptr;
RESULT
CHECK(NotBound(const char* file, int line) throw())
TEST_EXCEPTION(Bond::NotBound, throw(Bond::NotBound(__FILE__, __LINE__)))
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
|
