Beispiel #1
0
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;
}
Beispiel #2
0
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;
};
Beispiel #3
0
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;
}