Exemplos de Mol::endAtoms em C++ (Cpp)

Exemplo n.º 1

Arquivo: itertest.cpp Projeto: connorcoley/rdkit

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;
}

Exemplo n.º 2

Arquivo: itertest.cpp Projeto: connorcoley/rdkit

void test1() {
  string smi = "CCOC";
  Mol *m = SmilesToMol(smi);
  Mol::AtomIterator atIt;

  unsigned int idx = 0;
  for (atIt = m->beginAtoms(); atIt != m->endAtoms(); atIt++) {
    CHECK_INVARIANT((*atIt)->getIdx() == idx, "bad idx");
    idx++;
  }
  atIt = m->beginAtoms();
  CHECK_INVARIANT((*(atIt + 2))->getIdx() == 2, "bad idx");

  atIt = m->beginAtoms();
  Mol::AtomIterator atIt2 = m->beginAtoms();
  CHECK_INVARIANT(atIt == atIt2, "iterators don't compare equal");

  atIt++;
  CHECK_INVARIANT((*atIt)->getIdx() == 1, "bad idx");
  atIt += 2;
  CHECK_INVARIANT((*atIt)->getIdx() == 3, "bad idx");
  atIt -= 1;
  CHECK_INVARIANT((*atIt)->getIdx() == 2, "bad idx");

  CHECK_INVARIANT(atIt != atIt2, "iterators don't compare different");
  CHECK_INVARIANT(atIt2 < atIt, "iterator inequality failed");
  CHECK_INVARIANT(atIt2 <= atIt, "iterator inequality failed");
  CHECK_INVARIANT(atIt > atIt2, "iterator inequality failed");
  CHECK_INVARIANT(atIt >= atIt2, "iterator inequality failed");

  atIt--;
  --atIt;
  CHECK_INVARIANT((*atIt)->getIdx() == 0, "bad idx");
  CHECK_INVARIANT(atIt == atIt2, "iterator inequality failed");

  atIt++;
  ++atIt;
  CHECK_INVARIANT((*atIt)->getIdx() == 2, "bad idx");

  atIt = m->beginAtoms();
  atIt = atIt + 2;
  atIt = atIt - 2;
  CHECK_INVARIANT((*atIt)->getIdx() == 0, "bad idx");

  atIt2 = m->beginAtoms();
  atIt2 += 2;
  CHECK_INVARIANT(atIt2 - atIt == 2, "subtraction failed");
  CHECK_INVARIANT(atIt - atIt2 == -2, "subtraction failed");

  // past the end stuff
  atIt2 = m->endAtoms();

  atIt = m->beginAtoms() + 10;
  CHECK_INVARIANT(atIt >= atIt2, "past-the-end failed");

  // this is whack
  atIt = m->beginAtoms();
  atIt -= 10;
  CHECK_INVARIANT(atIt >= atIt2, "past-the-end failed");

  BOOST_LOG(rdInfoLog) << "test1 done" << endl;
};