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// $Id$
//
// Copyright (C) 2006-2008 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include "MolCatalogEntry.h"
#include <RDGeneral/types.h>
#include <RDGeneral/StreamOps.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolPickler.h>
#include <iostream>
#include <sstream>
#include <boost/cstdint.hpp>
namespace RDKit {
MolCatalogEntry::MolCatalogEntry(const ROMol *omol) {
PRECONDITION(omol, "bad mol");
setBitId(-1);
dp_props = new Dict();
d_descrip = "";
dp_mol = omol;
}
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);
}
}
MolCatalogEntry::~MolCatalogEntry() {
// std::cerr << "mce: " << dp_mol <<" " <<dp_props << std::endl;
delete dp_mol;
dp_mol = nullptr;
delete dp_props;
dp_props = nullptr;
// std::cerr << "<< done" << std::endl;
}
void MolCatalogEntry::setMol(const ROMol *omol) {
PRECONDITION(omol, "bad mol");
delete dp_mol;
dp_mol = omol;
}
void MolCatalogEntry::toStream(std::ostream &ss) const {
PRECONDITION(dp_mol, "bad mol");
MolPickler::pickleMol(*dp_mol, ss);
boost::int32_t tmpInt;
tmpInt = getBitId();
streamWrite(ss, tmpInt);
tmpInt = getOrder();
streamWrite(ss, tmpInt);
tmpInt = d_descrip.size();
streamWrite(ss, tmpInt);
ss.write(d_descrip.c_str(), tmpInt * sizeof(char));
}
std::string MolCatalogEntry::Serialize() const {
std::stringstream ss(std::ios_base::binary | std::ios_base::out |
std::ios_base::in);
toStream(ss);
return ss.str();
}
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;
}
void MolCatalogEntry::initFromString(const std::string &text) {
std::stringstream ss(std::ios_base::binary | std::ios_base::out |
std::ios_base::in);
// initialize the stream:
ss.write(text.c_str(), text.length());
// now start reading out values:
initFromStream(ss);
}
}
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