00001 //------------------------------------------------------------------------------ 00002 // This file is part of the OpenStructure project <www.openstructure.org> 00003 // 00004 // Copyright (C) 2008-2015 by the OpenStructure authors 00005 // 00006 // This library is free software; you can redistribute it and/or modify it under 00007 // the terms of the GNU Lesser General Public License as published by the Free 00008 // Software Foundation; either version 3.0 of the License, or (at your option) 00009 // any later version. 00010 // This library is distributed in the hope that it will be useful, but WITHOUT 00011 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS 00012 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more 00013 // details. 00014 // 00015 // You should have received a copy of the GNU Lesser General Public License 00016 // along with this library; if not, write to the Free Software Foundation, Inc., 00017 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA 00018 //------------------------------------------------------------------------------ 00019 00020 #ifndef OST_MM_SYSTEM_CREATOR_HH 00021 #define OST_MM_SYSTEM_CREATOR_HH 00022 00023 #include <vector> 00024 #include <map> 00025 #include <set> 00026 00027 #include <ost/message.hh> 00028 #include <ost/mol/entity_handle.hh> 00029 #include <ost/mol/residue_handle.hh> 00030 #include <ost/mol/atom_handle.hh> 00031 #include <ost/mol/mm/forcefield.hh> 00032 #include <ost/mol/mm/buildingblock.hh> 00033 #include <ost/mol/mm/block_modifiers.hh> 00034 #include <ost/mol/mm/settings.hh> 00035 #include <ost/mol/mm/modeller.hh> 00036 #include <ost/mol/mm/index.hh> 00037 #include <ost/mol/mm/topology.hh> 00038 00039 00040 #include <time.h> 00041 00042 00043 namespace OpenMM{ 00044 class System; //hacky way of telling the System is around. 00045 //will be included in source file to avoid 00046 //dependencies on external libraries 00047 } 00048 00049 namespace ost { namespace mol{ namespace mm{ 00050 00051 typedef boost::shared_ptr<OpenMM::System> SystemPtr; 00052 00053 class SystemCreator { 00054 public: 00055 static SystemPtr Create(const TopologyPtr top, 00056 const SettingsPtr settings, 00057 std::map<FuncType,uint>& mapper); 00058 00059 }; 00060 00061 00062 }}}//ns 00063 00064 #endif