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C++ Mol::getAtomWithIdx方法代码示例

本文整理汇总了C++中Mol::getAtomWithIdx方法的典型用法代码示例。如果您正苦于以下问题：C++ Mol::getAtomWithIdx方法的具体用法？C++ Mol::getAtomWithIdx怎么用？C++ Mol::getAtomWithIdx使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Mol的用法示例。


在下文中一共展示了Mol::getAtomWithIdx方法的4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: test4

void test4() {
  BOOST_LOG(rdErrorLog) << "---------------------- Test4" << 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_NULL_QUERY *aeq = makeAtomNullQuery();
  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;

  BOOST_LOG(rdErrorLog) << "Done!" << std::endl;
}
开发者ID:abradle，项目名称:rdkit，代码行数:32，代码来源:querytest.cpp

示例2: test5

void test5(){
  BOOST_LOG(rdErrorLog) << "---------------------- Test5" << 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);
  
  unsigned int valenceProd;
  valenceProd=queryAtomBondProduct(m.getAtomWithIdx(0));
  TEST_ASSERT(valenceProd==1681);  // aromatic*aromatic = 41 * 41 = 1681
  valenceProd=queryAtomBondProduct(m.getAtomWithIdx(1));
  TEST_ASSERT(valenceProd==1681);
  
  valenceProd=queryAtomBondProduct(m.getAtomWithIdx(5));
  TEST_ASSERT(valenceProd==5043);

  valenceProd=queryAtomBondProduct(m.getAtomWithIdx(6));
  TEST_ASSERT(valenceProd==3);
  
  valenceProd=queryAtomAllBondProduct(m.getAtomWithIdx(6));
  TEST_ASSERT(valenceProd==81);
  

  BOOST_LOG(rdErrorLog) << "Done!" << std::endl;
}
开发者ID:teng-lin，项目名称:rdkit，代码行数:41，代码来源:querytest.cpp

示例3: test1

void test1() {
  BOOST_LOG(rdErrorLog) << "---------------------- Test1" << std::endl;
  Mol qM;
  Mol m;

  Atom *a = new Atom(6);
  // we copy in addAtom, so this is safe
  m.addAtom(a);
  m.addAtom(a);
  delete a;
  m.addBond(0, 1, Bond::SINGLE);
  a = new Atom(8);
  m.addAtom(a);
  delete a;
  m.addBond(1, 2, Bond::DOUBLE);
  MolOps::sanitizeMol(m);

  QueryAtom *qA = new QueryAtom(6);
  CHECK_INVARIANT(qA->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(qA->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!qA->Match(m.getAtomWithIdx(2)), "");
  qA->expandQuery(makeAtomImplicitValenceQuery(3));
  CHECK_INVARIANT(qA->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!qA->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!qA->Match(m.getAtomWithIdx(2)), "");

  qM.addAtom(qA);
  delete qA;
  qA = new QueryAtom(6);
  qA->expandQuery(makeAtomNumQuery(8), Queries::COMPOSITE_OR);
  qM.addAtom(qA);
  delete qA;
  qM.addAtom(new QueryAtom(8), true, true);
  // Atom::ATOM_SPTR qA(new QueryAtom(6));

  QueryBond *qB;
  qB = new QueryBond(Bond::UNSPECIFIED);
  qB->setOwningMol(qM);
  qB->setBeginAtomIdx(0);
  qB->setEndAtomIdx(1);

  CHECK_INVARIANT(qB->Match(m.getBondWithIdx(0)), "");
  CHECK_INVARIANT(qB->Match(m.getBondWithIdx(1)), "");
  qM.addBond(qB, true);
  qB = new QueryBond(Bond::DOUBLE);
  qB->setOwningMol(qM);
  qB->setBeginAtomIdx(1);
  qB->setEndAtomIdx(2);
  qM.addBond(qB, true);

  CHECK_INVARIANT(qM.getAtomWithIdx(0)->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!qM.getAtomWithIdx(0)->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(!qM.getAtomWithIdx(0)->Match(m.getAtomWithIdx(2)), "");
  CHECK_INVARIANT(qM.getAtomWithIdx(1)->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(qM.getAtomWithIdx(1)->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(qM.getAtomWithIdx(1)->Match(m.getAtomWithIdx(2)), "");
  CHECK_INVARIANT(!qM.getAtomWithIdx(2)->Match(m.getAtomWithIdx(0)), "");
  CHECK_INVARIANT(!qM.getAtomWithIdx(2)->Match(m.getAtomWithIdx(1)), "");
  CHECK_INVARIANT(qM.getAtomWithIdx(2)->Match(m.getAtomWithIdx(2)), "");

  CHECK_INVARIANT(qM.getBondWithIdx(0)->Match(m.getBondWithIdx(0)), "");
  CHECK_INVARIANT(qM.getBondWithIdx(0)->Match(m.getBondWithIdx(1)), "");
  CHECK_INVARIANT(!qM.getBondWithIdx(1)->Match(m.getBondWithIdx(0)), "");
  CHECK_INVARIANT(qM.getBondWithIdx(1)->Match(m.getBondWithIdx(1)), "");

  BOOST_LOG(rdErrorLog) << "Done!" << std::endl;
}
开发者ID:abradle，项目名称:rdkit，代码行数:67，代码来源:querytest.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


注：本文中的Mol::getAtomWithIdx方法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。