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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) 2008-2011 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 
25 // our own local copy of sqlite3
26 #include <ost/db/sqlite3.h>
27 
28 #include "module_config.hh"
29 #include "compound.hh"
30 #include "compound_lib_base.hh"
31 
32 namespace ost { namespace conop {
33 
35 
36 typedef boost::shared_ptr<CompoundLib> CompoundLibPtr;
37 
39 public:
40  static CompoundLibPtr Load(const String& database, bool readonly=true);
41  static CompoundLibPtr Create(const String& database);
42  ~CompoundLib();
43 
44  virtual CompoundPtr FindCompound(const String& id,
45  Compound::Dialect dialect) const;
46  void AddCompound(const CompoundPtr& compound);
47  CompoundLibPtr Copy(const String& filename) const;
48  void ClearCache();
49  Date GetCreationDate(void);
50  String GetOSTVersionUsed(void);
51  void SetChemLibInfo(void);
52 private:
53  CompoundLib();
54 
55  void LoadAtomsFromDB(CompoundPtr comp, int pk) const;
56  void LoadBondsFromDB(CompoundPtr comp, int pk) const;
57 private:
58  mutable CompoundMap compound_cache_;
59  sqlite3* conn_;
60  bool chem_type_available_; // wether pdbx_type is available in db
61  bool name_available_; // wether name is available in db
62  bool inchi_available_; //whether inchi is available in db
63  Date creation_date_;
64  String ost_version_used_;
65 };
66 
67 }}
68 
69 #endif
std::string String
Definition: base.hh:54
#define DLLEXPORT_OST_CONOP
std::map< String, CompoundPtr > CompoundMap
Definition: compound.hh:293
boost::shared_ptr< CompoundLib > CompoundLibPtr
Definition: compound_lib.hh:34
boost::shared_ptr< Compound > CompoundPtr
Definition: compound.hh:131