当前位置: 首页>>代码示例>>C++>>正文

C++ ATOM_EQUALS_QUERY类代码示例

本文整理汇总了C++中ATOM_EQUALS_QUERY类的典型用法代码示例。如果您正苦于以下问题：C++ ATOM_EQUALS_QUERY类的具体用法？C++ ATOM_EQUALS_QUERY怎么用？C++ ATOM_EQUALS_QUERY使用的例子？那么, 这里精选的类代码示例或许可以为您提供帮助。


在下文中一共展示了ATOM_EQUALS_QUERY类的5个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。

示例1: 

ATOM_EQUALS_QUERY *makeAtomIsotopeQuery(int what) {
  ATOM_EQUALS_QUERY *res =
      makeAtomSimpleQuery<ATOM_EQUALS_QUERY>(what, queryAtomIsotope);
  res->setDescription("AtomIsotope");
  return res;
}
开发者ID:ASKCOS，项目名称:rdkit，代码行数:6，代码来源:QueryOps.cpp

示例2: RANGE_CHECK

ATOM_EQUALS_QUERY *makeAtomInRingOfSizeQuery(int tgt) {
  RANGE_CHECK(3, tgt, 20);
  ATOM_EQUALS_QUERY *res = new ATOM_EQUALS_QUERY;
  res->setVal(tgt);
  switch (tgt) {
    case 3:
      res->setDataFunc(queryAtomIsInRingOfSize<3>);
      break;
    case 4:
      res->setDataFunc(queryAtomIsInRingOfSize<4>);
      break;
    case 5:
      res->setDataFunc(queryAtomIsInRingOfSize<5>);
      break;
    case 6:
      res->setDataFunc(queryAtomIsInRingOfSize<6>);
      break;
    case 7:
      res->setDataFunc(queryAtomIsInRingOfSize<7>);
      break;
    case 8:
      res->setDataFunc(queryAtomIsInRingOfSize<8>);
      break;
    case 9:
      res->setDataFunc(queryAtomIsInRingOfSize<9>);
      break;
    case 10:
      res->setDataFunc(queryAtomIsInRingOfSize<10>);
      break;
    case 11:
      res->setDataFunc(queryAtomIsInRingOfSize<11>);
      break;
    case 12:
      res->setDataFunc(queryAtomIsInRingOfSize<12>);
      break;
    case 13:
      res->setDataFunc(queryAtomIsInRingOfSize<13>);
      break;
    case 14:
      res->setDataFunc(queryAtomIsInRingOfSize<14>);
      break;
    case 15:
      res->setDataFunc(queryAtomIsInRingOfSize<15>);
      break;
    case 16:
      res->setDataFunc(queryAtomIsInRingOfSize<16>);
      break;
    case 17:
      res->setDataFunc(queryAtomIsInRingOfSize<17>);
      break;
    case 18:
      res->setDataFunc(queryAtomIsInRingOfSize<18>);
      break;
    case 19:
      res->setDataFunc(queryAtomIsInRingOfSize<19>);
      break;
    case 20:
      res->setDataFunc(queryAtomIsInRingOfSize<20>);
      break;
  }

  res->setDescription("AtomRingSize");
  return res;
}
开发者ID:ASKCOS，项目名称:rdkit，代码行数:64，代码来源:QueryOps.cpp

示例3: AtomRingQuery

//! returns a Query for matching atoms with a particular number of ring bonds
ATOM_EQUALS_QUERY *makeAtomRingBondCountQuery(int what) {
  ATOM_EQUALS_QUERY *res = new AtomRingQuery(what);
  res->setDescription("AtomRingBondCount");
  res->setDataFunc(queryAtomRingBondCount);
  return res;
};
开发者ID:ASKCOS，项目名称:rdkit，代码行数:7，代码来源:QueryOps.cpp

示例4: test3

void test3() {
  BOOST_LOG(rdErrorLog) << "---------------------- Test3" << std::endl;
  Mol m;

  Atom *a = new Atom(6);
  // we copy in addAtom, so this is safe
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  m.addAtom(a);
  delete a;
  m.addBond(0, 1, Bond::SINGLE);
  m.addBond(1, 2, Bond::DOUBLE);
  m.addBond(2, 3, Bond::SINGLE);
  m.addBond(3, 4, Bond::DOUBLE);
  m.addBond(4, 5, Bond::SINGLE);
  m.addBond(5, 0, Bond::DOUBLE);
  m.addBond(5, 6, Bond::SINGLE);
  MolOps::sanitizeMol(m);

  ATOM_EQUALS_QUERY *aeq = makeAtomExplicitDegreeQuery(3);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;
  aeq = makeAtomExplicitDegreeQuery(2);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomHCountQuery(1);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInNRingsQuery(1);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInNRingsQuery(0);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomAromaticQuery();
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomAliphaticQuery();
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInRingQuery();
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  aeq->setNegation(true);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInRingOfSizeQuery(6);
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
  aeq->setNegation(true);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(aeq->Match(m.getAtomWithIdx(6)), "");
  delete aeq;

  aeq = makeAtomInRingOfSizeQuery(5);
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(5)), "");
  CHECK_INVARIANT(!aeq->Match(m.getAtomWithIdx(6)), "");
//.........这里部分代码省略.........
开发者ID:abradle，项目名称:rdkit，代码行数:101，代码来源:querytest.cpp

示例5: makeAtomSimpleQuery

ATOM_EQUALS_QUERY *makeAtomInNRingsQuery(int what){
  ATOM_EQUALS_QUERY *res;
  res = makeAtomSimpleQuery(what,queryIsAtomInNRings);
  res->setDescription("AtomInNRings");
  return res;
}
开发者ID:ashwin，项目名称:rdkit，代码行数:6，代码来源:QueryOps.cpp


注：本文中的ATOM_EQUALS_QUERY类示例由纯净天空整理自Github/MSDocs等开源代码及文档管理平台，相关代码片段筛选自各路编程大神贡献的开源项目，源码版权归原作者所有，传播和使用请参考对应项目的License；未经允许，请勿转载。