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124 lines
2.8 KiB
C++
124 lines
2.8 KiB
C++
// $Id$
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//
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// Copyright (C) 2006-2008 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include "MolCatalogEntry.h"
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#include <RDGeneral/types.h>
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#include <RDGeneral/StreamOps.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolPickler.h>
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#include <sstream>
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#include <cstdint>
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namespace RDKit {
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MolCatalogEntry::MolCatalogEntry(const ROMol *omol) {
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PRECONDITION(omol, "bad mol");
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setBitId(-1);
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dp_props = new Dict();
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d_descrip = "";
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dp_mol = omol;
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d_order = 0;
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}
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MolCatalogEntry::MolCatalogEntry(const MolCatalogEntry &other) {
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setBitId(other.getBitId());
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d_descrip = other.d_descrip;
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dp_props = nullptr;
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dp_mol = nullptr;
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if (other.dp_props) {
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dp_props = new Dict(*other.dp_props);
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}
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if (other.dp_mol) {
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dp_mol = new ROMol(*other.dp_mol);
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}
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d_order = other.d_order;
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}
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MolCatalogEntry::~MolCatalogEntry() {
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// std::cerr << "mce: " << dp_mol <<" " <<dp_props << std::endl;
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delete dp_mol;
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dp_mol = nullptr;
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delete dp_props;
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dp_props = nullptr;
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// std::cerr << "<< done" << std::endl;
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}
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void MolCatalogEntry::setMol(const ROMol *omol) {
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PRECONDITION(omol, "bad mol");
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delete dp_mol;
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dp_mol = omol;
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}
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void MolCatalogEntry::toStream(std::ostream &ss) const {
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PRECONDITION(dp_mol, "bad mol");
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MolPickler::pickleMol(*dp_mol, ss);
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std::int32_t tmpInt;
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tmpInt = getBitId();
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streamWrite(ss, tmpInt);
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tmpInt = getOrder();
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streamWrite(ss, tmpInt);
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tmpInt = d_descrip.size();
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streamWrite(ss, tmpInt);
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ss.write(d_descrip.c_str(), tmpInt * sizeof(char));
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}
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std::string MolCatalogEntry::Serialize() const {
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std::stringstream ss(std::ios_base::binary | std::ios_base::out |
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std::ios_base::in);
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toStream(ss);
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return ss.str();
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}
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void MolCatalogEntry::initFromStream(std::istream &ss) {
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delete dp_mol;
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dp_mol = nullptr;
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delete dp_props;
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dp_props = nullptr;
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// the molecule:
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dp_mol = new ROMol();
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MolPickler::molFromPickle(ss, *const_cast<ROMol *>(dp_mol));
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dp_props = new Dict();
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std::int32_t tmpInt;
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// the bitId:
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streamRead(ss, tmpInt);
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setBitId(tmpInt);
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// the order:
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streamRead(ss, tmpInt);
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setOrder(tmpInt);
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// the description:
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streamRead(ss, tmpInt);
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auto *tmpText = new char[tmpInt + 1];
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ss.read(tmpText, tmpInt * sizeof(char));
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tmpText[tmpInt] = 0;
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d_descrip = tmpText;
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delete[] tmpText;
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}
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void MolCatalogEntry::initFromString(const std::string &text) {
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std::stringstream ss(std::ios_base::binary | std::ios_base::out |
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std::ios_base::in);
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// initialize the stream:
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ss.write(text.c_str(), text.length());
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// now start reading out values:
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initFromStream(ss);
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}
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} // namespace RDKit
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