stage/include/ost/mol/mm/topology_creator.hh
Go to the documentation of this file.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_TOPOLOGY_CREATOR_HH 00021 #define OST_MM_TOPOLOGY_CREATOR_HH 00022 00023 #include <vector> 00024 #include <map> 00025 #include <set> 00026 #include <math.h> 00027 00028 #include <ost/message.hh> 00029 #include <ost/mol/entity_handle.hh> 00030 #include <ost/mol/residue_handle.hh> 00031 #include <ost/mol/atom_handle.hh> 00032 #include <ost/mol/mm/forcefield.hh> 00033 #include <ost/mol/mm/buildingblock.hh> 00034 #include <ost/mol/mm/block_modifiers.hh> 00035 #include <ost/mol/mm/interaction.hh> 00036 #include <ost/mol/mm/settings.hh> 00037 #include <ost/mol/mm/modeller.hh> 00038 #include <ost/mol/mm/index.hh> 00039 #include <ost/mol/mm/topology.hh> 00040 00041 00042 namespace ost { namespace mol{ namespace mm{ 00043 00044 class TopologyCreator; 00045 typedef boost::shared_ptr<TopologyCreator> TopologyCreatorPtr; 00046 00047 class TopologyCreator { 00048 public: 00049 static TopologyPtr Create(ost::mol::EntityHandle& ent, 00050 const SettingsPtr settings); 00051 00052 }; 00053 00054 00055 }}}//ns 00056 00057 #endif
