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// $Id: MolCatalogEntry.cpp 1528 2010-09-26 17:04:37Z glandrum $
//
// 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=0;
dp_mol=0;
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;
if(dp_mol){
delete dp_mol;
dp_mol=0;
}
if(dp_props){
delete dp_props;
dp_props=0;
}
//std::cerr << "<< done" << std::endl;
}
void MolCatalogEntry::setMol(const ROMol *omol){
PRECONDITION(omol,"bad mol");
if(dp_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){
if(dp_mol){
delete dp_mol;
dp_mol=0;
}
if(dp_props){
delete dp_props;
dp_props=0;
}
// 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);
char *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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