void test5() {
string smi = "CCCC";
Mol *m = SmilesToMol(smi);
Mol::BondIterator bondIt;
unsigned int idx = 0;
for (bondIt = m->beginBonds(); bondIt != m->endBonds(); bondIt++) {
CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
idx++;
}
CHECK_INVARIANT(idx == 3, "bad idx");
idx = 0;
for (bondIt = m->beginBonds(); bondIt != m->endBonds(); bondIt++) {
CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
idx++;
}
CHECK_INVARIANT(idx == 3, "bad idx");
idx = 0;
Mol::BondIterator beginP(m->beginBonds());
Mol::BondIterator endP(m->endBonds());
for (bondIt = beginP; bondIt != endP; bondIt++) {
CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
idx++;
}
CHECK_INVARIANT(idx == 3, "bad idx");
BOOST_LOG(rdInfoLog) << "test5 done" << endl;
}
void test2() {
string smi = "C1COC1";
Mol *m = SmilesToMol(smi);
Mol::BondIterator bondIt;
unsigned int idx = 0;
for (bondIt = m->beginBonds(); bondIt != m->endBonds(); bondIt++) {
CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
idx++;
}
bondIt = m->beginBonds();
Mol::BondIterator bondIt2 = m->beginBonds();
CHECK_INVARIANT(bondIt == bondIt2, "iterators don't compare equal");
bondIt++;
CHECK_INVARIANT((*bondIt)->getIdx() == 1, "bad idx");
bondIt++;
bondIt++;
bondIt--;
CHECK_INVARIANT((*bondIt)->getIdx() == 2, "bad idx");
CHECK_INVARIANT(bondIt != bondIt2, "iterators don't compare different");
bondIt--;
--bondIt;
CHECK_INVARIANT((*bondIt)->getIdx() == 0, "bad idx");
CHECK_INVARIANT(bondIt == bondIt2, "iterator inequality failed");
bondIt++;
++bondIt;
CHECK_INVARIANT((*bondIt)->getIdx() == 2, "bad idx");
// past the end stuff
bondIt2 = m->endBonds();
bondIt = m->beginBonds();
bondIt--;
BOOST_LOG(rdInfoLog) << "test2 done" << endl;
};
void testIssue263() {
string smi = "c1ccccc1C";
#if 1
Mol *m = SmilesToMol(smi);
Mol::AtomIterator atomIt;
unsigned int idx = 0;
for (atomIt = m->beginAtoms(); atomIt != m->endAtoms(); ++atomIt) {
TEST_ASSERT((*atomIt)->getIdx() == idx);
idx++;
}
TEST_ASSERT(idx == 7);
Mol::BondIterator bondIt;
idx = 0;
for (bondIt = m->beginBonds(); bondIt != m->endBonds(); ++bondIt) {
CHECK_INVARIANT((*bondIt)->getIdx() == idx, "bad idx");
idx++;
}
CHECK_INVARIANT(idx == 7, "bad idx");
#endif
BOOST_LOG(rdInfoLog) << "testIssue263 done" << endl;
}
