C++ (Cpp) setBitIdの例

コード例 #1

ファイル: MolCatalogEntry.cpp プロジェクト: iwatobipen/rdkit

void MolCatalogEntry::initFromStream(std::istream &ss) {
  delete dp_mol;
  dp_mol = nullptr;
  delete dp_props;
  dp_props = nullptr;

  // the molecule:
  dp_mol = new ROMol();
  MolPickler::molFromPickle(ss, *const_cast<ROMol *>(dp_mol));

  dp_props = new Dict();

  boost::int32_t tmpInt;
  // the bitId:
  streamRead(ss, tmpInt);
  setBitId(tmpInt);

  // the order:
  streamRead(ss, tmpInt);
  setOrder(tmpInt);

  // the description:
  streamRead(ss, tmpInt);
  auto *tmpText = new char[tmpInt + 1];
  ss.read(tmpText, tmpInt * sizeof(char));
  tmpText[tmpInt] = 0;
  d_descrip = tmpText;
  delete[] tmpText;
}

コード例 #2

ファイル: MolCatalogEntry.cpp プロジェクト: iwatobipen/rdkit

MolCatalogEntry::MolCatalogEntry(const ROMol *omol) {
  PRECONDITION(omol, "bad mol");
  setBitId(-1);
  dp_props = new Dict();
  d_descrip = "";
  dp_mol = omol;
}

コード例 #3

ファイル: FragCatalogEntry.cpp プロジェクト: rdkit/rdkit

FragCatalogEntry::FragCatalogEntry(const ROMol *omol, const PATH_TYPE &path,
                                   const MatchVectType &aidToFid) {
  PRECONDITION(omol, "bad mol");
  // start with the assumption that this entry is not participating in
  //  any find of fingerprinting
  d_aToFmap.clear();
  setBitId(-1);
  INT_MAP_INT aIdxMap;  // a map from atom id in omol to the new atoms id in mol
  dp_mol = Subgraphs::pathToSubmol(*omol, path, false,
                                   aIdxMap);  // Using Subgraphs functionality
  d_order = path.size();

  // using aIdxMap initialize the location (and their IDs) of the
  // functional groups on dp_mol
  for (const auto &mvtci : aidToFid) {
    int oldAid = mvtci.first;
    if (aIdxMap.find(oldAid) != aIdxMap.end()) {
      int newAid = aIdxMap[oldAid];
      if (d_aToFmap.find(newAid) != d_aToFmap.end()) {
        d_aToFmap[newAid].push_back(mvtci.second);
      } else {
        INT_VECT tmpVect;
        tmpVect.clear();
        tmpVect.push_back(mvtci.second);
        d_aToFmap[newAid] = tmpVect;
      }
    }
  }
  dp_props = new Dict();

  d_descrip = "";
}

コード例 #4

ファイル: MolCatalogEntry.cpp プロジェクト: iwatobipen/rdkit

MolCatalogEntry::MolCatalogEntry(const MolCatalogEntry &other) {
  setBitId(other.getBitId());
  d_descrip = other.d_descrip;
  dp_props = nullptr;
  dp_mol = nullptr;
  if (other.dp_props) {
    dp_props = new Dict(*other.dp_props);
  }
  if (other.dp_mol) {
    dp_mol = new ROMol(*other.dp_mol);
  }
}

コード例 #5

ファイル: FragmentCatalogEntry.cpp プロジェクト: iwatobipen/rdkit

void FragmentCatalogEntry::initFromStream(std::istream &ss) {
  // the molecule:
  dp_mol = new ROMol();
  MolPickler::molFromPickle(ss, *dp_mol);

  boost::int32_t tmpInt;
  // the bitId:
  streamRead(ss, tmpInt);
  setBitId(tmpInt);

  // the description:
  streamRead(ss, tmpInt);
  char *tmpText = new char[tmpInt + 1];
  ss.read(tmpText, tmpInt * sizeof(char));
  tmpText[tmpInt] = 0;
  d_descrip = tmpText;
  delete[] tmpText;
}

コード例 #6

ファイル: TransformCatalogEntry.cpp プロジェクト: rdkit/rdkit

void TransformCatalogEntry::initFromStream(std::istream &ss) {
  // the reaction:
  dp_transform = new ChemicalReaction();
  ReactionPickler::reactionFromPickle(ss, *dp_transform);

  std::int32_t tmpInt;
  // the bitId:
  streamRead(ss, tmpInt);
  setBitId(tmpInt);

  // the description:
  streamRead(ss, tmpInt);
  char *tmpText = new char[tmpInt + 1];
  ss.read(tmpText, tmpInt * sizeof(char));
  tmpText[tmpInt] = 0;
  d_descrip = tmpText;
  delete[] tmpText;
}

コード例 #7

ファイル: FragCatalogEntry.cpp プロジェクト: rdkit/rdkit

void FragCatalogEntry::initFromStream(std::istream &ss) {
  // the molecule:
  dp_mol = new ROMol();
  MolPickler::molFromPickle(ss, *dp_mol);

  std::int32_t tmpInt;
  // the bitId:
  streamRead(ss, tmpInt);
  setBitId(tmpInt);

  // the description:
  streamRead(ss, tmpInt);
  auto *tmpText = new char[tmpInt + 1];
  ss.read(tmpText, tmpInt * sizeof(char));
  tmpText[tmpInt] = 0;
  d_descrip = tmpText;
  delete[] tmpText;

  streamRead(ss, tmpInt);
  d_order = tmpInt;

  // now the map:
  streamRead(ss, tmpInt);
  for (int i = 0; i < tmpInt; i++) {
    std::int32_t key, value, size;
    streamRead(ss, key);
    streamRead(ss, size);
    INT_VECT tmpVect;
    tmpVect.clear();
    for (int j = 0; j < size; j++) {
      streamRead(ss, value);
      tmpVect.push_back(value);
    }
    d_aToFmap[key] = tmpVect;
  }
}