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system_creator.hh
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1 //------------------------------------------------------------------------------
2 // This file is part of the OpenStructure project <www.openstructure.org>
3 //
4 // Copyright (C) 2008-2015 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 
20 #ifndef OST_MM_SYSTEM_CREATOR_HH
21 #define OST_MM_SYSTEM_CREATOR_HH
22 
23 #include <vector>
24 #include <map>
25 #include <set>
26 
27 #include <ost/message.hh>
28 #include <ost/mol/entity_handle.hh>
30 #include <ost/mol/atom_handle.hh>
31 #include <ost/mol/mm/forcefield.hh>
34 #include <ost/mol/mm/settings.hh>
35 #include <ost/mol/mm/modeller.hh>
36 #include <ost/mol/mm/index.hh>
37 #include <ost/mol/mm/topology.hh>
38 
39 
40 #include <time.h>
41 
42 
43 namespace OpenMM{
44  class System; //hacky way of telling the System is around.
45  //will be included in source file to avoid
46  //dependencies on external libraries
47 }
48 
49 namespace ost { namespace mol{ namespace mm{
50 
51 typedef boost::shared_ptr<OpenMM::System> SystemPtr;
52 
54 public:
55  static SystemPtr Create(const TopologyPtr top,
56  const SettingsPtr settings,
57  std::map<FuncType,uint>& mapper);
58 
59 };
60 
61 
62 }}}//ns
63 
64 #endif
boost::shared_ptr< Topology > TopologyPtr
Definition: topology.hh:49
boost::shared_ptr< Settings > SettingsPtr
Definition: settings.hh:46
boost::shared_ptr< OpenMM::System > SystemPtr
static SystemPtr Create(const TopologyPtr top, const SettingsPtr settings, std::map< FuncType, uint > &mapper)