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compound_lib.hh
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1 //------------------------------------------------------------------------------
2 // This file is part of the OpenStructure project <www.openstructure.org>
3 //
4 // Copyright (C) 2008-2020 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
7 // the terms of the GNU Lesser General Public License as published by the Free
8 // Software Foundation; either version 3.0 of the License, or (at your option)
9 // any later version.
10 // This library is distributed in the hope that it will be useful, but WITHOUT
11 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
12 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
13 // details.
14 //
15 // You should have received a copy of the GNU Lesser General Public License
16 // along with this library; if not, write to the Free Software Foundation, Inc.,
17 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
18 //------------------------------------------------------------------------------
19 #ifndef OST_CONOP_COMPOUND_LIB_HH
20 #define OST_CONOP_COMPOUND_LIB_HH
21 
22 #include <map>
23 #include <boost/shared_ptr.hpp>
24 #include <sqlite3.h>
25 
26 #include "module_config.hh"
27 #include "compound.hh"
28 #include "compound_lib_base.hh"
29 
30 namespace ost { namespace conop {
31 
33 
34 typedef boost::shared_ptr<CompoundLib> CompoundLibPtr;
35 typedef std::vector<CompoundPtr> CompoundPtrList;
36 
38 public:
39  static CompoundLibPtr Load(const String& database, bool readonly=true);
40  static CompoundLibPtr Create(const String& database);
41  ~CompoundLib();
42 
43  virtual CompoundPtr FindCompound(const String& id,
44  Compound::Dialect dialect) const;
45  virtual CompoundPtrList FindCompounds(const String& query,
46  const String& by,
47  Compound::Dialect dialect) const;
48  void AddCompound(const CompoundPtr& compound);
49  CompoundLibPtr Copy(const String& filename) const;
50  void ClearCache();
51  Date GetCreationDate(void);
52  String GetOSTVersionUsed(void);
53  void SetChemLibInfo(void);
54 private:
55  CompoundLib();
56 
57  void LoadAtomsFromDB(CompoundPtr comp, int pk) const;
58  void LoadBondsFromDB(CompoundPtr comp, int pk) const;
59  String BuildFindCompoundQuery(const String& id,
60  Compound::Dialect dialect,
61  const String& by) const;
62  CompoundPtr LoadCompoundFromDB(sqlite3_stmt* stmt) const;
63 private:
64  struct Database;
65  Database* db_;
66  mutable CompoundMap compound_cache_;
67  bool smiles_available_; //whether smiles are available in db - introduced in 2.6.0
68  bool obsolete_available_; //whether obsolete info is available in db - introduced in 2.6.0
69  bool charges_available_; //whether atom charges are available in db - introduced in 2.6.0
70  Date creation_date_;
71  String ost_version_used_;
72 };
73 
74 }}
75 
76 #endif
std::string String
Definition: base.hh:54
#define DLLEXPORT_OST_CONOP
std::map< String, CompoundPtr > CompoundMap
Definition: compound.hh:322
boost::shared_ptr< CompoundLib > CompoundLibPtr
Definition: compound_lib.hh:32
std::vector< CompoundPtr > CompoundPtrList
Definition: compound_lib.hh:35
boost::shared_ptr< Compound > CompoundPtr
Definition: compound.hh:134