C++ (Cpp) OBAtom::BOSum示例

示例#1

文件： ring.cpp 项目： arkose/openbabel

  unsigned int OBRing::GetRootAtom()
  {
    vector<int>::iterator i;
    OBMol *mol = (OBMol*)GetParent();

    //if (!IsAromatic())
    //  return 0;

    if (Size() == 6)
      for (i = _path.begin();i != _path.end();++i)
        if (mol->GetAtom(*i)->GetAtomicNum() != OBElements::Carbon)
	        return (*i);

    if (Size() == 5)
      for (i = _path.begin();i != _path.end();++i) {
        OBAtom *atom = mol->GetAtom(*i);
        switch (atom->GetAtomicNum()) {
        case OBElements::Sulfur:
          if (atom->GetValence() == 2)
            return (*i);
          break;
        case OBElements::Oxygen:
          if (atom->GetValence() == 2)
            return (*i);
          break;
        case OBElements::Nitrogen:
          if (atom->BOSum() == atom->GetValence())
            return (*i);
          break;
        }
      }

    return 0;
  }

示例#2

文件： ring.cpp 项目： annulen/openbabel

  unsigned int OBRing::GetRootAtom()
  {
    vector<int>::iterator i;
    OBMol *mol = (OBMol*)GetParent();

    //if (!IsAromatic())
    //  return 0;

    if (Size() == 6)
      for (i = _path.begin();i != _path.end();++i)
        if (!(mol->GetAtom(*i))->IsCarbon())
	  return (*i);
    
    if (Size() == 5)
      for (i = _path.begin();i != _path.end();++i) {
        OBAtom *atom = mol->GetAtom(*i);
        if (atom->IsSulfur() && (atom->GetValence() == 2))
	  return (*i);
        if (atom->IsOxygen() && (atom->GetValence() == 2))
	  return (*i);
        if (atom->IsNitrogen() && (atom->BOSum() == atom->GetValence()))
	  return (*i);
      }
      
    return 0;
  }